N-[5-tert-butyl-3-(hydroxymethyl)-2-methoxyphenyl]-1-methyl-7-[2-[4-[2-(1-methylpyrrolidin-2-yl)-2-oxoethylidene]cyclohexyl]ethyl]indole-2-carboxamide

C37H49N3O4 — CID 91532920

About N-[5-tert-butyl-3-(hydroxymethyl)-2-methoxyphenyl]-1-methyl-7-[2-[4-[2-(1-methylpyrrolidin-2-yl)-2-oxoethylidene]cyclohexyl]ethyl]indole-2-carboxamide

N-[5-tert-butyl-3-(hydroxymethyl)-2-methoxyphenyl]-1-methyl-7-[2-[4-[2-(1-methylpyrrolidin-2-yl)-2-oxoethylidene]cyclohexyl]ethyl]indole-2-carboxamide (PubChem CID 91532920) has the molecular formula C37H49N3O4 and a molecular weight of 599.82 g/mol. Its IUPAC name is N-[5-tert-butyl-3-(hydroxymethyl)-2-methoxyphenyl]-1-methyl-7-[2-[4-[2-(1-methylpyrrolidin-2-yl)-2-oxoethylidene]cyclohexyl]ethyl]indole-2-carboxamide.

Molecular Properties

• Compound Name: N-[5-tert-butyl-3-(hydroxymethyl)-2-methoxyphenyl]-1-methyl-7-[2-[4-[2-(1-methylpyrrolidin-2-yl)-2-oxoethylidene]cyclohexyl]ethyl]indole-2-carboxamide
• PubChem CID: 91532920
• Molecular Formula: C37H49N3O4
• Molecular Weight: 599.82 g/mol
• Exact Mass: 599.37
• IUPAC Name: N-[5-tert-butyl-3-(hydroxymethyl)-2-methoxyphenyl]-1-methyl-7-[2-[4-[2-(1-methylpyrrolidin-2-yl)-2-oxoethylidene]cyclohexyl]ethyl]indole-2-carboxamide
• SMILES: COc1c(CO)cc(C(C)(C)C)cc1NC(=O)c1cc2cccc(CCC3CCC(=CC(=O)C4CCCN4C)CC3)c2n1C
• InChI: InChI=1S/C37H49N3O4/c1-37(2,3)29-20-28(23-41)35(44-6)30(22-29)38-36(43)32-21-27-10-7-9-26(34(27)40(32)5)17-16-24-12-14-25(15-13-24)19-33(42)31-11-8-18-39(31)4/h7,9-10,19-22,24,31,41H,8,11-18,23H2,1-6H3,(H,38,43)/b25-19-
• InChIKey: JOADKIRETZWYQX-PLRJNAJWSA-N
• XLogP: 6.94
• TPSA: 83.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	599.82
LogP ≤ 5	6.94
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[5-tert-butyl-3-(hydroxymethyl)-2-methoxyphenyl]-1-methyl-7-[2-[4-[2-(1-methylpyrrolidin-2-yl)-2-oxoethylidene]cyclohexyl]ethyl]indole-2-carboxamide?

The IUPAC name of N-[5-tert-butyl-3-(hydroxymethyl)-2-methoxyphenyl]-1-methyl-7-[2-[4-[2-(1-methylpyrrolidin-2-yl)-2-oxoethylidene]cyclohexyl]ethyl]indole-2-carboxamide (CID 91532920) is N-[5-tert-butyl-3-(hydroxymethyl)-2-methoxyphenyl]-1-methyl-7-[2-[4-[2-(1-methylpyrrolidin-2-yl)-2-oxoethylidene]cyclohexyl]ethyl]indole-2-carboxamide.

What is the SMILES notation for N-[5-tert-butyl-3-(hydroxymethyl)-2-methoxyphenyl]-1-methyl-7-[2-[4-[2-(1-methylpyrrolidin-2-yl)-2-oxoethylidene]cyclohexyl]ethyl]indole-2-carboxamide?

The canonical SMILES for N-[5-tert-butyl-3-(hydroxymethyl)-2-methoxyphenyl]-1-methyl-7-[2-[4-[2-(1-methylpyrrolidin-2-yl)-2-oxoethylidene]cyclohexyl]ethyl]indole-2-carboxamide is COc1c(CO)cc(C(C)(C)C)cc1NC(=O)c1cc2cccc(CCC3CCC(=CC(=O)C4CCCN4C)CC3)c2n1C.

What is the InChIKey of N-[5-tert-butyl-3-(hydroxymethyl)-2-methoxyphenyl]-1-methyl-7-[2-[4-[2-(1-methylpyrrolidin-2-yl)-2-oxoethylidene]cyclohexyl]ethyl]indole-2-carboxamide?

The InChIKey is JOADKIRETZWYQX-PLRJNAJWSA-N. The full InChI is InChI=1S/C37H49N3O4/c1-37(2,3)29-20-28(23-41)35(44-6)30(22-29)38-36(43)32-21-27-10-7-9-26(34(27)40(32)5)17-16-24-12-14-25(15-13-24)19-33(42)31-11-8-18-39(31)4/h7,9-10,19-22,24,31,41H,8,11-18,23H2,1-6H3,(H,38,43)/b25-19-.

What are the key properties of N-[5-tert-butyl-3-(hydroxymethyl)-2-methoxyphenyl]-1-methyl-7-[2-[4-[2-(1-methylpyrrolidin-2-yl)-2-oxoethylidene]cyclohexyl]ethyl]indole-2-carboxamide?

N-[5-tert-butyl-3-(hydroxymethyl)-2-methoxyphenyl]-1-methyl-7-[2-[4-[2-(1-methylpyrrolidin-2-yl)-2-oxoethylidene]cyclohexyl]ethyl]indole-2-carboxamide has a molecular weight of 599.82 g/mol, XLogP of 6.94, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-tert-butyl-3-(hydroxymethyl)-2-methoxyphenyl]-1-methyl-7-[2-[4-[2-(1-methylpyrrolidin-2-yl)-2-oxoethylidene]cyclohexyl]ethyl]indole-2-carboxamide is sourced from PubChem (CID 91532920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).