![CAS 273220-35-2 4-p-tolyl-1,2,3,3a,4,8b-hexahydrocyclopenta[b]indole-7-carbaldehyde molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/273220-35-2.gif)
CAS RN: 273220-35-2
4-p-tolyl-1,2,3,3a,4,8b-hexahydrocyclopenta[b]indole-7-carbaldehyde
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3 package records3 with current stock1 grade group
- Product code: starshine_CAS273220-35-2
- Purity/Analytical Methods: >99.0%
273220-35-2 / 4-(4-methylphenyl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indole-7-carbaldehyde
Basic Information
CAS
273220-35-2
Multi CAS
No
Molecular Formula
C19H19NO
Molecular Weight
277.400000
Exact Mass
277.146664
SMILES
CC1=CC=C(C=C1)N2C3CCCC3C4=C2C=CC(=C4)C=O
InChI
InChI=1S/C19H19NO/c1-13-5-8-15(9-6-13)20-18-4-2-3-16(18)17-11-14(12-21)7-10-19(17)20/h5-12,16,18H,2-4H2,1H3
InChIKey
ZOZFBOVFKXAQIK-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
21
Aromatic heavy atom count
12
Fraction Csp3
0.32
Rotatable bonds
2
H-bond acceptors
2
Molar refractivity
85.53
TPSA
20.31
LogP / Solubility
WLOGP
4.6
MLOGP
4.05
XLogP3
4.2
Consensus LogP
4.28
Log S (ESOL)
-4.75
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.15
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.52
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.15
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
4
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