N-[2-[2-[(4-hydroxy-1-methyl-2-oxoquinolin-3-yl)-phenylmethyl]-1H-indol-3-yl]ethyl]cyclohexanecarboxamide

C34H35N3O3 — CID 54695256

About N-[2-[2-[(4-hydroxy-1-methyl-2-oxoquinolin-3-yl)-phenylmethyl]-1H-indol-3-yl]ethyl]cyclohexanecarboxamide

N-[2-[2-[(4-hydroxy-1-methyl-2-oxoquinolin-3-yl)-phenylmethyl]-1H-indol-3-yl]ethyl]cyclohexanecarboxamide (PubChem CID 54695256) has the molecular formula C34H35N3O3 and a molecular weight of 533.67 g/mol. Its IUPAC name is N-[2-[2-[(4-hydroxy-1-methyl-2-oxoquinolin-3-yl)-phenylmethyl]-1H-indol-3-yl]ethyl]cyclohexanecarboxamide.

Molecular Properties

• Compound Name: N-[2-[2-[(4-hydroxy-1-methyl-2-oxoquinolin-3-yl)-phenylmethyl]-1H-indol-3-yl]ethyl]cyclohexanecarboxamide
• PubChem CID: 54695256
• Molecular Formula: C34H35N3O3
• Molecular Weight: 533.67 g/mol
• Exact Mass: 533.27
• IUPAC Name: N-[2-[2-[(4-hydroxy-1-methyl-2-oxoquinolin-3-yl)-phenylmethyl]-1H-indol-3-yl]ethyl]cyclohexanecarboxamide
• SMILES: Cn1c(=O)c(C(c2ccccc2)c2[nH]c3ccccc3c2CCNC(=O)C2CCCCC2)c(O)c2ccccc21
• InChI: InChI=1S/C34H35N3O3/c1-37-28-19-11-9-17-26(28)32(38)30(34(37)40)29(22-12-4-2-5-13-22)31-25(24-16-8-10-18-27(24)36-31)20-21-35-33(39)23-14-6-3-7-15-23/h2,4-5,8-13,16-19,23,29,36,38H,3,6-7,14-15,20-21H2,1H3,(H,35,39)
• InChIKey: WJHQXTQBOSKEDF-UHFFFAOYSA-N
• XLogP: 6.14
• TPSA: 87.12 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	533.67
LogP ≤ 5	6.14
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-[(4-hydroxy-1-methyl-2-oxoquinolin-3-yl)-phenylmethyl]-1H-indol-3-yl]ethyl]cyclohexanecarboxamide?

The IUPAC name of N-[2-[2-[(4-hydroxy-1-methyl-2-oxoquinolin-3-yl)-phenylmethyl]-1H-indol-3-yl]ethyl]cyclohexanecarboxamide (CID 54695256) is N-[2-[2-[(4-hydroxy-1-methyl-2-oxoquinolin-3-yl)-phenylmethyl]-1H-indol-3-yl]ethyl]cyclohexanecarboxamide.

What is the SMILES notation for N-[2-[2-[(4-hydroxy-1-methyl-2-oxoquinolin-3-yl)-phenylmethyl]-1H-indol-3-yl]ethyl]cyclohexanecarboxamide?

The canonical SMILES for N-[2-[2-[(4-hydroxy-1-methyl-2-oxoquinolin-3-yl)-phenylmethyl]-1H-indol-3-yl]ethyl]cyclohexanecarboxamide is Cn1c(=O)c(C(c2ccccc2)c2[nH]c3ccccc3c2CCNC(=O)C2CCCCC2)c(O)c2ccccc21.

What is the InChIKey of N-[2-[2-[(4-hydroxy-1-methyl-2-oxoquinolin-3-yl)-phenylmethyl]-1H-indol-3-yl]ethyl]cyclohexanecarboxamide?

The InChIKey is WJHQXTQBOSKEDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H35N3O3/c1-37-28-19-11-9-17-26(28)32(38)30(34(37)40)29(22-12-4-2-5-13-22)31-25(24-16-8-10-18-27(24)36-31)20-21-35-33(39)23-14-6-3-7-15-23/h2,4-5,8-13,16-19,23,29,36,38H,3,6-7,14-15,20-21H2,1H3,(H,35,39).

What are the key properties of N-[2-[2-[(4-hydroxy-1-methyl-2-oxoquinolin-3-yl)-phenylmethyl]-1H-indol-3-yl]ethyl]cyclohexanecarboxamide?

N-[2-[2-[(4-hydroxy-1-methyl-2-oxoquinolin-3-yl)-phenylmethyl]-1H-indol-3-yl]ethyl]cyclohexanecarboxamide has a molecular weight of 533.67 g/mol, XLogP of 6.14, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[2-[(4-hydroxy-1-methyl-2-oxoquinolin-3-yl)-phenylmethyl]-1H-indol-3-yl]ethyl]cyclohexanecarboxamide is sourced from PubChem (CID 54695256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).