![CAS 1029692-15-6 Isopropyl (2S)-7-Cyano-4-(pyridin-2-ylmethyl)-1,2,3,4-tetrahydrocyclopenta[b]indol-2-ylcarbamate molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/CB12691883.gif)
CAS RN: 1029692-15-6
Isopropyl (2S)-7-Cyano-4-(pyridin-2-ylmethyl)-1,2,3,4-tetrahydrocyclopenta[b]indol-2-ylcarbamate
Product Availability
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3 package records2 with current stock1 grade group
- Product code: starshine_CAS1029692-15-6
- Purity/Analytical Methods: >99.0%
1029692-15-6 / propan-2-yl N-[(2S)-7-cyano-4-(pyridin-2-ylmethyl)-2,3-dihydro-1H-cyclopenta[b]indol-2-yl]carbamate
LY-2452473 | XKW9MYF94Y | DTXSID50145591
Basic Information
CAS
1029692-15-6
Multi CAS
Yes
Molecular Formula
C22H22N4O2
Molecular Weight
374.400000
Exact Mass
374.174276
SMILES
CC(C)OC(=O)N[C@H]1CC2=C(C1)N(C3=C2C=C(C=C3)C#N)CC4=CC=CC=N4
InChI
InChI=1S/C22H22N4O2/c1-14(2)28-22(27)25-17-10-19-18-9-15(12-23)6-7-20(18)26(21(19)11-17)13-16-5-3-4-8-24-16/h3-9,14,17H,10-11,13H2,1-2H3,(H,25,27)/t17-/m0/s1
InChIKey
IHIWYQYVBNODSV-KRWDZBQOSA-N
Synonyms
LY-2452473
XKW9MYF94Y
DTXSID50145591
Carbamic acid, N-((2S)-7-cyano-1,2,3,4-tetrahydro-4-(2-pyridinylmethyl)cyclopent(b)indol-2-yl)-, 1-methylethyl ester
1-Methylethyl N-((2S)-7-cyano-1,2,3,4-tetrahydro-4-(2-pyridinylmethyl)cyclopent(b)indol-2-yl)carbamate
Computed Properties
Structural Parameters
Heavy atom count
28
Aromatic heavy atom count
15
Fraction Csp3
0.32
Rotatable bonds
4
H-bond acceptors
5
H-bond donors
1
Molar refractivity
105.94
TPSA
79.94
LogP / Solubility
WLOGP
3.56
MLOGP
3.15
XLogP3
3.2
Consensus LogP
3.3
Log S (ESOL)
-4.54
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.2
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.53
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.48
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
PAINS alerts
1
Leadlikeness
No
Synthetic Accessibility
3.5
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