N-[1-[(2-carbamoyl-1-methylindol-5-yl)amino]-2-methyl-1-oxopropan-2-yl]-3-cyclohexyl-1-methyl-2-pyridin-2-ylindole-6-carboxamide

C35H38N6O3 — CID 54582727

About N-[1-[(2-carbamoyl-1-methylindol-5-yl)amino]-2-methyl-1-oxopropan-2-yl]-3-cyclohexyl-1-methyl-2-pyridin-2-ylindole-6-carboxamide

N-[1-[(2-carbamoyl-1-methylindol-5-yl)amino]-2-methyl-1-oxopropan-2-yl]-3-cyclohexyl-1-methyl-2-pyridin-2-ylindole-6-carboxamide (PubChem CID 54582727) has the molecular formula C35H38N6O3 and a molecular weight of 590.73 g/mol. Its IUPAC name is N-[1-[(2-carbamoyl-1-methylindol-5-yl)amino]-2-methyl-1-oxopropan-2-yl]-3-cyclohexyl-1-methyl-2-pyridin-2-ylindole-6-carboxamide.

Molecular Properties

• Compound Name: N-[1-[(2-carbamoyl-1-methylindol-5-yl)amino]-2-methyl-1-oxopropan-2-yl]-3-cyclohexyl-1-methyl-2-pyridin-2-ylindole-6-carboxamide
• PubChem CID: 54582727
• Molecular Formula: C35H38N6O3
• Molecular Weight: 590.73 g/mol
• Exact Mass: 590.30
• IUPAC Name: N-[1-[(2-carbamoyl-1-methylindol-5-yl)amino]-2-methyl-1-oxopropan-2-yl]-3-cyclohexyl-1-methyl-2-pyridin-2-ylindole-6-carboxamide
• SMILES: Cn1c(C(N)=O)cc2cc(NC(=O)C(C)(C)NC(=O)c3ccc4c(C5CCCCC5)c(-c5ccccn5)n(C)c4c3)ccc21
• InChI: InChI=1S/C35H38N6O3/c1-35(2,34(44)38-24-14-16-27-23(18-24)20-29(32(36)42)40(27)3)39-33(43)22-13-15-25-28(19-22)41(4)31(26-12-8-9-17-37-26)30(25)21-10-6-5-7-11-21/h8-9,12-21H,5-7,10-11H2,1-4H3,(H2,36,42)(H,38,44)(H,39,43)
• InChIKey: FYWLWHSNBJFFQE-UHFFFAOYSA-N
• XLogP: 6.03
• TPSA: 124.04 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	590.73
LogP ≤ 5	6.03
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[1-[(2-carbamoyl-1-methylindol-5-yl)amino]-2-methyl-1-oxopropan-2-yl]-3-cyclohexyl-1-methyl-2-pyridin-2-ylindole-6-carboxamide?

The IUPAC name of N-[1-[(2-carbamoyl-1-methylindol-5-yl)amino]-2-methyl-1-oxopropan-2-yl]-3-cyclohexyl-1-methyl-2-pyridin-2-ylindole-6-carboxamide (CID 54582727) is N-[1-[(2-carbamoyl-1-methylindol-5-yl)amino]-2-methyl-1-oxopropan-2-yl]-3-cyclohexyl-1-methyl-2-pyridin-2-ylindole-6-carboxamide.

What is the SMILES notation for N-[1-[(2-carbamoyl-1-methylindol-5-yl)amino]-2-methyl-1-oxopropan-2-yl]-3-cyclohexyl-1-methyl-2-pyridin-2-ylindole-6-carboxamide?

The canonical SMILES for N-[1-[(2-carbamoyl-1-methylindol-5-yl)amino]-2-methyl-1-oxopropan-2-yl]-3-cyclohexyl-1-methyl-2-pyridin-2-ylindole-6-carboxamide is Cn1c(C(N)=O)cc2cc(NC(=O)C(C)(C)NC(=O)c3ccc4c(C5CCCCC5)c(-c5ccccn5)n(C)c4c3)ccc21.

What is the InChIKey of N-[1-[(2-carbamoyl-1-methylindol-5-yl)amino]-2-methyl-1-oxopropan-2-yl]-3-cyclohexyl-1-methyl-2-pyridin-2-ylindole-6-carboxamide?

The InChIKey is FYWLWHSNBJFFQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H38N6O3/c1-35(2,34(44)38-24-14-16-27-23(18-24)20-29(32(36)42)40(27)3)39-33(43)22-13-15-25-28(19-22)41(4)31(26-12-8-9-17-37-26)30(25)21-10-6-5-7-11-21/h8-9,12-21H,5-7,10-11H2,1-4H3,(H2,36,42)(H,38,44)(H,39,43).

What are the key properties of N-[1-[(2-carbamoyl-1-methylindol-5-yl)amino]-2-methyl-1-oxopropan-2-yl]-3-cyclohexyl-1-methyl-2-pyridin-2-ylindole-6-carboxamide?

N-[1-[(2-carbamoyl-1-methylindol-5-yl)amino]-2-methyl-1-oxopropan-2-yl]-3-cyclohexyl-1-methyl-2-pyridin-2-ylindole-6-carboxamide has a molecular weight of 590.73 g/mol, XLogP of 6.03, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[(2-carbamoyl-1-methylindol-5-yl)amino]-2-methyl-1-oxopropan-2-yl]-3-cyclohexyl-1-methyl-2-pyridin-2-ylindole-6-carboxamide is sourced from PubChem (CID 54582727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).