N-[1-[[1-cyano-2-(2-hydroxy-1,2,3,4-tetrahydroquinolin-3-yl)ethyl]amino]-3-cyclopropyl-1-oxopropan-2-yl]-4-methoxy-1H-indole-2-carboxamide

C28H31N5O4 — CID 167077021

About N-[1-[[1-cyano-2-(2-hydroxy-1,2,3,4-tetrahydroquinolin-3-yl)ethyl]amino]-3-cyclopropyl-1-oxopropan-2-yl]-4-methoxy-1H-indole-2-carboxamide

N-[1-[[1-cyano-2-(2-hydroxy-1,2,3,4-tetrahydroquinolin-3-yl)ethyl]amino]-3-cyclopropyl-1-oxopropan-2-yl]-4-methoxy-1H-indole-2-carboxamide (PubChem CID 167077021) has the molecular formula C28H31N5O4 and a molecular weight of 501.59 g/mol. Its IUPAC name is N-[1-[[1-cyano-2-(2-hydroxy-1,2,3,4-tetrahydroquinolin-3-yl)ethyl]amino]-3-cyclopropyl-1-oxopropan-2-yl]-4-methoxy-1H-indole-2-carboxamide.

Molecular Properties

• Compound Name: N-[1-[[1-cyano-2-(2-hydroxy-1,2,3,4-tetrahydroquinolin-3-yl)ethyl]amino]-3-cyclopropyl-1-oxopropan-2-yl]-4-methoxy-1H-indole-2-carboxamide
• PubChem CID: 167077021
• Molecular Formula: C28H31N5O4
• Molecular Weight: 501.59 g/mol
• Exact Mass: 501.24
• IUPAC Name: N-[1-[[1-cyano-2-(2-hydroxy-1,2,3,4-tetrahydroquinolin-3-yl)ethyl]amino]-3-cyclopropyl-1-oxopropan-2-yl]-4-methoxy-1H-indole-2-carboxamide
• SMILES: COc1cccc2[nH]c(C(=O)NC(CC3CC3)C(=O)NC(C#N)CC3Cc4ccccc4NC3O)cc12
• InChI: InChI=1S/C28H31N5O4/c1-37-25-8-4-7-22-20(25)14-24(31-22)28(36)33-23(11-16-9-10-16)27(35)30-19(15-29)13-18-12-17-5-2-3-6-21(17)32-26(18)34/h2-8,14,16,18-19,23,26,31-32,34H,9-13H2,1H3,(H,30,35)(H,33,36)
• InChIKey: YCTZGTALNMLJIK-UHFFFAOYSA-N
• XLogP: 3.08
• TPSA: 139.27 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.59
LogP ≤ 5	3.08
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[1-[[1-cyano-2-(2-hydroxy-1,2,3,4-tetrahydroquinolin-3-yl)ethyl]amino]-3-cyclopropyl-1-oxopropan-2-yl]-4-methoxy-1H-indole-2-carboxamide?

The IUPAC name of N-[1-[[1-cyano-2-(2-hydroxy-1,2,3,4-tetrahydroquinolin-3-yl)ethyl]amino]-3-cyclopropyl-1-oxopropan-2-yl]-4-methoxy-1H-indole-2-carboxamide (CID 167077021) is N-[1-[[1-cyano-2-(2-hydroxy-1,2,3,4-tetrahydroquinolin-3-yl)ethyl]amino]-3-cyclopropyl-1-oxopropan-2-yl]-4-methoxy-1H-indole-2-carboxamide.

What is the SMILES notation for N-[1-[[1-cyano-2-(2-hydroxy-1,2,3,4-tetrahydroquinolin-3-yl)ethyl]amino]-3-cyclopropyl-1-oxopropan-2-yl]-4-methoxy-1H-indole-2-carboxamide?

The canonical SMILES for N-[1-[[1-cyano-2-(2-hydroxy-1,2,3,4-tetrahydroquinolin-3-yl)ethyl]amino]-3-cyclopropyl-1-oxopropan-2-yl]-4-methoxy-1H-indole-2-carboxamide is COc1cccc2[nH]c(C(=O)NC(CC3CC3)C(=O)NC(C#N)CC3Cc4ccccc4NC3O)cc12.

What is the InChIKey of N-[1-[[1-cyano-2-(2-hydroxy-1,2,3,4-tetrahydroquinolin-3-yl)ethyl]amino]-3-cyclopropyl-1-oxopropan-2-yl]-4-methoxy-1H-indole-2-carboxamide?

The InChIKey is YCTZGTALNMLJIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N5O4/c1-37-25-8-4-7-22-20(25)14-24(31-22)28(36)33-23(11-16-9-10-16)27(35)30-19(15-29)13-18-12-17-5-2-3-6-21(17)32-26(18)34/h2-8,14,16,18-19,23,26,31-32,34H,9-13H2,1H3,(H,30,35)(H,33,36).

What are the key properties of N-[1-[[1-cyano-2-(2-hydroxy-1,2,3,4-tetrahydroquinolin-3-yl)ethyl]amino]-3-cyclopropyl-1-oxopropan-2-yl]-4-methoxy-1H-indole-2-carboxamide?

N-[1-[[1-cyano-2-(2-hydroxy-1,2,3,4-tetrahydroquinolin-3-yl)ethyl]amino]-3-cyclopropyl-1-oxopropan-2-yl]-4-methoxy-1H-indole-2-carboxamide has a molecular weight of 501.59 g/mol, XLogP of 3.08, 9 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[[1-cyano-2-(2-hydroxy-1,2,3,4-tetrahydroquinolin-3-yl)ethyl]amino]-3-cyclopropyl-1-oxopropan-2-yl]-4-methoxy-1H-indole-2-carboxamide is sourced from PubChem (CID 167077021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).