N-[1-[2-(7-cyano-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]cyclohexyl]-5-fluoro-1H-indole-2-carboxamide

C27H29FN4O — CID 174407394

About N-[1-[2-(7-cyano-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]cyclohexyl]-5-fluoro-1H-indole-2-carboxamide

N-[1-[2-(7-cyano-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]cyclohexyl]-5-fluoro-1H-indole-2-carboxamide (PubChem CID 174407394) has the molecular formula C27H29FN4O and a molecular weight of 444.55 g/mol. Its IUPAC name is N-[1-[2-(7-cyano-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]cyclohexyl]-5-fluoro-1H-indole-2-carboxamide.

Molecular Properties

• Compound Name: N-[1-[2-(7-cyano-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]cyclohexyl]-5-fluoro-1H-indole-2-carboxamide
• PubChem CID: 174407394
• Molecular Formula: C27H29FN4O
• Molecular Weight: 444.55 g/mol
• Exact Mass: 444.23
• IUPAC Name: N-[1-[2-(7-cyano-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]cyclohexyl]-5-fluoro-1H-indole-2-carboxamide
• SMILES: N#Cc1ccc2c(c1)CN(CCC1(NC(=O)c3cc4cc(F)ccc4[nH]3)CCCCC1)CC2
• InChI: InChI=1S/C27H29FN4O/c28-23-6-7-24-21(15-23)16-25(30-24)26(33)31-27(9-2-1-3-10-27)11-13-32-12-8-20-5-4-19(17-29)14-22(20)18-32/h4-7,14-16,30H,1-3,8-13,18H2,(H,31,33)
• InChIKey: FHDGLPSJCBMGCD-UHFFFAOYSA-N
• XLogP: 5.06
• TPSA: 71.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	444.55
LogP ≤ 5	5.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of N-[1-[2-(7-cyano-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]cyclohexyl]-5-fluoro-1H-indole-2-carboxamide?

The IUPAC name of N-[1-[2-(7-cyano-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]cyclohexyl]-5-fluoro-1H-indole-2-carboxamide (CID 174407394) is N-[1-[2-(7-cyano-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]cyclohexyl]-5-fluoro-1H-indole-2-carboxamide.

What is the SMILES notation for N-[1-[2-(7-cyano-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]cyclohexyl]-5-fluoro-1H-indole-2-carboxamide?

The canonical SMILES for N-[1-[2-(7-cyano-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]cyclohexyl]-5-fluoro-1H-indole-2-carboxamide is N#Cc1ccc2c(c1)CN(CCC1(NC(=O)c3cc4cc(F)ccc4[nH]3)CCCCC1)CC2.

What is the InChIKey of N-[1-[2-(7-cyano-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]cyclohexyl]-5-fluoro-1H-indole-2-carboxamide?

The InChIKey is FHDGLPSJCBMGCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29FN4O/c28-23-6-7-24-21(15-23)16-25(30-24)26(33)31-27(9-2-1-3-10-27)11-13-32-12-8-20-5-4-19(17-29)14-22(20)18-32/h4-7,14-16,30H,1-3,8-13,18H2,(H,31,33).

What are the key properties of N-[1-[2-(7-cyano-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]cyclohexyl]-5-fluoro-1H-indole-2-carboxamide?

N-[1-[2-(7-cyano-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]cyclohexyl]-5-fluoro-1H-indole-2-carboxamide has a molecular weight of 444.55 g/mol, XLogP of 5.06, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[2-(7-cyano-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]cyclohexyl]-5-fluoro-1H-indole-2-carboxamide is sourced from PubChem (CID 174407394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).