CAS RN: 1073067-97-6
ethyl 7-bromo-3-(3-hydroxypropyl)-1H-indole-2-carboxylate
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.20250814 | 250mg / 1g / 5g | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS1073067-97-6
- Purity/Analytical Methods: >99.0%
1073067-97-6 / ethyl 7-bromo-3-(3-hydroxypropyl)-1H-indole-2-carboxylate
ethyl 7-bromo-3-(3-hydroxypropyl)-1H-indole-2-carboxylate | MFCD20488668 | SCHEMBL4175362
Basic Information
CAS
1073067-97-6
Multi CAS
No
Molecular Formula
C14H16BrNO3
Molecular Weight
326.190000
Exact Mass
325.031360
SMILES
CCOC(=O)C1=C(C2=C(N1)C(=CC=C2)Br)CCCO
InChI
InChI=1S/C14H16BrNO3/c1-2-19-14(18)13-10(6-4-8-17)9-5-3-7-11(15)12(9)16-13/h3,5,7,16-17H,2,4,6,8H2,1H3
InChIKey
XKFBQKVPNUAJDF-UHFFFAOYSA-N
Synonyms
ethyl 7-bromo-3-(3-hydroxypropyl)-1H-indole-2-carboxylate
MFCD20488668
SCHEMBL4175362
XKFBQKVPNUAJDF-UHFFFAOYSA-N
YSB06797
Computed Properties
Structural Parameters
Heavy atom count
19
Aromatic heavy atom count
9
Fraction Csp3
0.36
Rotatable bonds
5
H-bond acceptors
3
H-bond donors
2
Molar refractivity
77.36
TPSA
62.32
LogP / Solubility
WLOGP
3.03
MLOGP
2.68
XLogP3
3.2
Consensus LogP
2.97
Log S (ESOL)
-3.79
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.42
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.9
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.56
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
PAINS alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5
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