4-acetyl-N-[4-[2-(7-cyano-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]cyclohexyl]-1H-indole-2-carboxamide;hydrochloride

C29H33ClN4O2 — CID 44533350

IUPAC4-acetyl-N-[4-[2-(7-cyano-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]cyclohexyl]-1H-indole-2-carboxamide;hydrochloride
SMILESCC(=O)c1cccc2[nH]c(C(=O)NC3CCC(CCN4CCc5ccc(C#N)cc5C4)CC3)cc12.Cl
InChIInChI=1S/C29H32N4O2.ClH/c1-19(34)25-3-2-4-27-26(25)16-28(32-27)29(35)31-24-9-6-20(7-10-24)11-13-33-14-12-22-8-5-21(17-30)15-23(22)18-33;/h2-5,8,15-16,20,24,32H,6-7,9-14,18H2,1H3,(H,31,35);1H
InChIKeyXRKDXWRZGZIETL-UHFFFAOYSA-N
MW505.06 g/mol
LogP5.40
Rot. Bonds6

About 4-acetyl-N-[4-[2-(7-cyano-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]cyclohexyl]-1H-indole-2-carboxamide;hydrochloride

4-acetyl-N-[4-[2-(7-cyano-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]cyclohexyl]-1H-indole-2-carboxamide;hydrochloride (PubChem CID 44533350) has the molecular formula C29H33ClN4O2 and a molecular weight of 505.06 g/mol. Its IUPAC name is 4-acetyl-N-[4-[2-(7-cyano-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]cyclohexyl]-1H-indole-2-carboxamide;hydrochloride.

Molecular Properties

Compound Name4-acetyl-N-[4-[2-(7-cyano-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]cyclohexyl]-1H-indole-2-carboxamide;hydrochloride
PubChem CID44533350
Molecular FormulaC29H33ClN4O2
Molecular Weight505.06 g/mol
Exact Mass504.23
IUPAC Name4-acetyl-N-[4-[2-(7-cyano-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]cyclohexyl]-1H-indole-2-carboxamide;hydrochloride
SMILESCC(=O)c1cccc2[nH]c(C(=O)NC3CCC(CCN4CCc5ccc(C#N)cc5C4)CC3)cc12.Cl
InChIInChI=1S/C29H32N4O2.ClH/c1-19(34)25-3-2-4-27-26(25)16-28(32-27)29(35)31-24-9-6-20(7-10-24)11-13-33-14-12-22-8-5-21(17-30)15-23(22)18-33;/h2-5,8,15-16,20,24,32H,6-7,9-14,18H2,1H3,(H,31,35);1H
InChIKeyXRKDXWRZGZIETL-UHFFFAOYSA-N
XLogP5.40
TPSA88.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.06
LogP ≤ 55.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 4-acetyl-N-[4-[2-(7-cyano-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]cyclohexyl]-1H-indole-2-carboxamide;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-acetyl-N-[4-[2-(7-cyano-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]cyclohexyl]-1H-indole-2-carboxamide;hydrochloride?
The IUPAC name of 4-acetyl-N-[4-[2-(7-cyano-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]cyclohexyl]-1H-indole-2-carboxamide;hydrochloride (CID 44533350) is 4-acetyl-N-[4-[2-(7-cyano-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]cyclohexyl]-1H-indole-2-carboxamide;hydrochloride.
What is the SMILES notation for 4-acetyl-N-[4-[2-(7-cyano-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]cyclohexyl]-1H-indole-2-carboxamide;hydrochloride?
The canonical SMILES for 4-acetyl-N-[4-[2-(7-cyano-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]cyclohexyl]-1H-indole-2-carboxamide;hydrochloride is CC(=O)c1cccc2[nH]c(C(=O)NC3CCC(CCN4CCc5ccc(C#N)cc5C4)CC3)cc12.Cl.
What is the InChIKey of 4-acetyl-N-[4-[2-(7-cyano-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]cyclohexyl]-1H-indole-2-carboxamide;hydrochloride?
The InChIKey is XRKDXWRZGZIETL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N4O2.ClH/c1-19(34)25-3-2-4-27-26(25)16-28(32-27)29(35)31-24-9-6-20(7-10-24)11-13-33-14-12-22-8-5-21(17-30)15-23(22)18-33;/h2-5,8,15-16,20,24,32H,6-7,9-14,18H2,1H3,(H,31,35);1H.
What are the key properties of 4-acetyl-N-[4-[2-(7-cyano-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]cyclohexyl]-1H-indole-2-carboxamide;hydrochloride?
4-acetyl-N-[4-[2-(7-cyano-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]cyclohexyl]-1H-indole-2-carboxamide;hydrochloride has a molecular weight of 505.06 g/mol, XLogP of 5.40, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyl-N-[4-[2-(7-cyano-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]cyclohexyl]-1H-indole-2-carboxamide;hydrochloride is sourced from PubChem (CID 44533350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).