(2Z,4E,6E,8E)-N-[5-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]-4-oxopentyl]-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenamide

C42H49ClN2O4 — CID 158058008

About (2Z,4E,6E,8E)-N-[5-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]-4-oxopentyl]-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenamide

(2Z,4E,6E,8E)-N-[5-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]-4-oxopentyl]-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenamide (PubChem CID 158058008) has the molecular formula C42H49ClN2O4 and a molecular weight of 681.32 g/mol. Its IUPAC name is (2Z,4E,6E,8E)-N-[5-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]-4-oxopentyl]-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenamide.

Molecular Properties

• Compound Name: (2Z,4E,6E,8E)-N-[5-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]-4-oxopentyl]-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenamide
• PubChem CID: 158058008
• Molecular Formula: C42H49ClN2O4
• Molecular Weight: 681.32 g/mol
• Exact Mass: 680.34
• IUPAC Name: (2Z,4E,6E,8E)-N-[5-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]-4-oxopentyl]-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenamide
• SMILES: COc1ccc2c(c1)c(CC(=O)CCCNC(=O)/C=C(C)\C=C\C=C(C)\C=C\C1=C(C)CCCC1(C)C)c(C)n2C(=O)c1ccc(Cl)cc1
• InChI: InChI=1S/C42H49ClN2O4/c1-28(15-21-38-30(3)13-9-23-42(38,5)6)11-8-12-29(2)25-40(47)44-24-10-14-34(46)26-36-31(4)45(39-22-20-35(49-7)27-37(36)39)41(48)32-16-18-33(43)19-17-32/h8,11-12,15-22,25,27H,9-10,13-14,23-24,26H2,1-7H3,(H,44,47)/b12-8+,21-15+,28-11+,29-25-
• InChIKey: RCNHDNMYGGFSCI-TVUBIIFKSA-N
• XLogP: 9.84
• TPSA: 77.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	681.32
LogP ≤ 5	9.84
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2Z,4E,6E,8E)-N-[5-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]-4-oxopentyl]-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenamide?

The IUPAC name of (2Z,4E,6E,8E)-N-[5-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]-4-oxopentyl]-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenamide (CID 158058008) is (2Z,4E,6E,8E)-N-[5-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]-4-oxopentyl]-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenamide.

What is the SMILES notation for (2Z,4E,6E,8E)-N-[5-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]-4-oxopentyl]-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenamide?

The canonical SMILES for (2Z,4E,6E,8E)-N-[5-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]-4-oxopentyl]-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenamide is COc1ccc2c(c1)c(CC(=O)CCCNC(=O)/C=C(C)\C=C\C=C(C)\C=C\C1=C(C)CCCC1(C)C)c(C)n2C(=O)c1ccc(Cl)cc1.

What is the InChIKey of (2Z,4E,6E,8E)-N-[5-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]-4-oxopentyl]-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenamide?

The InChIKey is RCNHDNMYGGFSCI-TVUBIIFKSA-N. The full InChI is InChI=1S/C42H49ClN2O4/c1-28(15-21-38-30(3)13-9-23-42(38,5)6)11-8-12-29(2)25-40(47)44-24-10-14-34(46)26-36-31(4)45(39-22-20-35(49-7)27-37(36)39)41(48)32-16-18-33(43)19-17-32/h8,11-12,15-22,25,27H,9-10,13-14,23-24,26H2,1-7H3,(H,44,47)/b12-8+,21-15+,28-11+,29-25-.

What are the key properties of (2Z,4E,6E,8E)-N-[5-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]-4-oxopentyl]-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenamide?

(2Z,4E,6E,8E)-N-[5-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]-4-oxopentyl]-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenamide has a molecular weight of 681.32 g/mol, XLogP of 9.84, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2Z,4E,6E,8E)-N-[5-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]-4-oxopentyl]-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenamide is sourced from PubChem (CID 158058008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).