![CAS 100068-46-0 3′,4′-DIHYDRO-SPIRO[CYCLOHEXANE-1,1′(2’H)-PYRIDO[3,4-B]INDOLE]-3′-CARBOXYLIC ACID molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/CB7758896(1).gif)
CAS RN: 100068-46-0
3′,4′-DIHYDRO-SPIRO[CYCLOHEXANE-1,1′(2’H)-PYRIDO[3,4-B]INDOLE]-3′-CARBOXYLIC ACID
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20250201 | 1g | Out of stock | 30 business days | Inquiry |
- Product code: starshine_CAS100068-46-0
- Purity/Analytical Methods: >99.0%
100068-46-0 / spiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,1'-cyclohexane]-3-carboxylic acid
100068-46-0 | 3',4'-dihydro-spiro[cyclohexane-1,1'(2'H)-pyrido[3,4-b]indole]-3'-carboxylic acid | 2',3',4',9'-tetrahydrospiro[cyclohexane-1,1'-pyrido[3,4-b]indole]-3'-carboxylic acid
Basic Information
CAS
100068-46-0
Multi CAS
No
Molecular Formula
C17H20N2O2
Molecular Weight
284.350000
Exact Mass
284.152478
SMILES
C1CCC2(CC1)C3=C(CC(N2)C(=O)O)C4=CC=CC=C4N3
InChI
InChI=1S/C17H20N2O2/c20-16(21)14-10-12-11-6-2-3-7-13(11)18-15(12)17(19-14)8-4-1-5-9-17/h2-3,6-7,14,18-19H,1,4-5,8-10H2,(H,20,21)
InChIKey
SZWKSGNRSHBSNP-UHFFFAOYSA-N
Synonyms
100068-46-0
3',4'-dihydro-spiro[cyclohexane-1,1'(2'H)-pyrido[3,4-b]indole]-3'-carboxylic acid
2',3',4',9'-tetrahydrospiro[cyclohexane-1,1'-pyrido[3,4-b]indole]-3'-carboxylic acid
spiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,1'-cyclohexane]-3-carboxylic acid
spiro[1,2,3,4-tetrahydrobeta-carboline-1,1'-cyclohexane]-3-carboxylic acid
Computed Properties
Structural Parameters
Heavy atom count
21
Aromatic heavy atom count
9
Fraction Csp3
0.47
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
3
Molar refractivity
81.33
TPSA
65.12
LogP / Solubility
WLOGP
2.93
MLOGP
2.59
XLogP3
0.4
Consensus LogP
1.97
Log S (ESOL)
-3.7
Class (ESOL)
Poorly soluble
Log S (Ali)
-4
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.06
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.38
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
4.5
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