2-hydroxy-N-[(1S)-1-(3-methoxyphenyl)ethyl]-3-[C-phenyl-N-[4-(piperidin-1-ylmethyl)phenyl]carbonimidoyl]-1H-indole-5-carboxamide

C37H38N4O3 — CID 137046497

About 2-hydroxy-N-[(1S)-1-(3-methoxyphenyl)ethyl]-3-[C-phenyl-N-[4-(piperidin-1-ylmethyl)phenyl]carbonimidoyl]-1H-indole-5-carboxamide

2-hydroxy-N-[(1S)-1-(3-methoxyphenyl)ethyl]-3-[C-phenyl-N-[4-(piperidin-1-ylmethyl)phenyl]carbonimidoyl]-1H-indole-5-carboxamide (PubChem CID 137046497) has the molecular formula C37H38N4O3 and a molecular weight of 586.74 g/mol. Its IUPAC name is 2-hydroxy-N-[(1S)-1-(3-methoxyphenyl)ethyl]-3-[C-phenyl-N-[4-(piperidin-1-ylmethyl)phenyl]carbonimidoyl]-1H-indole-5-carboxamide.

Molecular Properties

• Compound Name: 2-hydroxy-N-[(1S)-1-(3-methoxyphenyl)ethyl]-3-[C-phenyl-N-[4-(piperidin-1-ylmethyl)phenyl]carbonimidoyl]-1H-indole-5-carboxamide
• PubChem CID: 137046497
• Molecular Formula: C37H38N4O3
• Molecular Weight: 586.74 g/mol
• Exact Mass: 586.29
• IUPAC Name: 2-hydroxy-N-[(1S)-1-(3-methoxyphenyl)ethyl]-3-[C-phenyl-N-[4-(piperidin-1-ylmethyl)phenyl]carbonimidoyl]-1H-indole-5-carboxamide
• SMILES: COc1cccc([C@H](C)NC(=O)c2ccc3[nH]c(O)c(/C(=N/c4ccc(CN5CCCCC5)cc4)c4ccccc4)c3c2)c1
• InChI: InChI=1S/C37H38N4O3/c1-25(28-12-9-13-31(22-28)44-2)38-36(42)29-16-19-33-32(23-29)34(37(43)40-33)35(27-10-5-3-6-11-27)39-30-17-14-26(15-18-30)24-41-20-7-4-8-21-41/h3,5-6,9-19,22-23,25,40,43H,4,7-8,20-21,24H2,1-2H3,(H,38,42)/b39-35+/t25-/m0/s1
• InChIKey: KTXUHCMGDYJELI-FVIVRIMDSA-N
• XLogP: 7.53
• TPSA: 89.95 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	586.74
LogP ≤ 5	7.53
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-N-[(1S)-1-(3-methoxyphenyl)ethyl]-3-[C-phenyl-N-[4-(piperidin-1-ylmethyl)phenyl]carbonimidoyl]-1H-indole-5-carboxamide?

The IUPAC name of 2-hydroxy-N-[(1S)-1-(3-methoxyphenyl)ethyl]-3-[C-phenyl-N-[4-(piperidin-1-ylmethyl)phenyl]carbonimidoyl]-1H-indole-5-carboxamide (CID 137046497) is 2-hydroxy-N-[(1S)-1-(3-methoxyphenyl)ethyl]-3-[C-phenyl-N-[4-(piperidin-1-ylmethyl)phenyl]carbonimidoyl]-1H-indole-5-carboxamide.

What is the SMILES notation for 2-hydroxy-N-[(1S)-1-(3-methoxyphenyl)ethyl]-3-[C-phenyl-N-[4-(piperidin-1-ylmethyl)phenyl]carbonimidoyl]-1H-indole-5-carboxamide?

The canonical SMILES for 2-hydroxy-N-[(1S)-1-(3-methoxyphenyl)ethyl]-3-[C-phenyl-N-[4-(piperidin-1-ylmethyl)phenyl]carbonimidoyl]-1H-indole-5-carboxamide is COc1cccc([C@H](C)NC(=O)c2ccc3[nH]c(O)c(/C(=N/c4ccc(CN5CCCCC5)cc4)c4ccccc4)c3c2)c1.

What is the InChIKey of 2-hydroxy-N-[(1S)-1-(3-methoxyphenyl)ethyl]-3-[C-phenyl-N-[4-(piperidin-1-ylmethyl)phenyl]carbonimidoyl]-1H-indole-5-carboxamide?

The InChIKey is KTXUHCMGDYJELI-FVIVRIMDSA-N. The full InChI is InChI=1S/C37H38N4O3/c1-25(28-12-9-13-31(22-28)44-2)38-36(42)29-16-19-33-32(23-29)34(37(43)40-33)35(27-10-5-3-6-11-27)39-30-17-14-26(15-18-30)24-41-20-7-4-8-21-41/h3,5-6,9-19,22-23,25,40,43H,4,7-8,20-21,24H2,1-2H3,(H,38,42)/b39-35+/t25-/m0/s1.

What are the key properties of 2-hydroxy-N-[(1S)-1-(3-methoxyphenyl)ethyl]-3-[C-phenyl-N-[4-(piperidin-1-ylmethyl)phenyl]carbonimidoyl]-1H-indole-5-carboxamide?

2-hydroxy-N-[(1S)-1-(3-methoxyphenyl)ethyl]-3-[C-phenyl-N-[4-(piperidin-1-ylmethyl)phenyl]carbonimidoyl]-1H-indole-5-carboxamide has a molecular weight of 586.74 g/mol, XLogP of 7.53, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-hydroxy-N-[(1S)-1-(3-methoxyphenyl)ethyl]-3-[C-phenyl-N-[4-(piperidin-1-ylmethyl)phenyl]carbonimidoyl]-1H-indole-5-carboxamide is sourced from PubChem (CID 137046497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).