N-[2-[[1-cyclohexyl-4-oxo-3-[[4-oxo-1-[(3S)-2-(oxomethylidene)pyrrolidin-3-yl]but-3-en-2-yl]amino]but-3-en-2-yl]amino]-4,4-dimethyl-1-oxopent-1-en-3-yl]-1H-indole-2-carboxamide

C35H43N5O5 — CID 170160091

About N-[2-[[1-cyclohexyl-4-oxo-3-[[4-oxo-1-[(3S)-2-(oxomethylidene)pyrrolidin-3-yl]but-3-en-2-yl]amino]but-3-en-2-yl]amino]-4,4-dimethyl-1-oxopent-1-en-3-yl]-1H-indole-2-carboxamide

N-[2-[[1-cyclohexyl-4-oxo-3-[[4-oxo-1-[(3S)-2-(oxomethylidene)pyrrolidin-3-yl]but-3-en-2-yl]amino]but-3-en-2-yl]amino]-4,4-dimethyl-1-oxopent-1-en-3-yl]-1H-indole-2-carboxamide (PubChem CID 170160091) has the molecular formula C35H43N5O5 and a molecular weight of 613.76 g/mol. Its IUPAC name is N-[2-[[1-cyclohexyl-4-oxo-3-[[4-oxo-1-[(3S)-2-(oxomethylidene)pyrrolidin-3-yl]but-3-en-2-yl]amino]but-3-en-2-yl]amino]-4,4-dimethyl-1-oxopent-1-en-3-yl]-1H-indole-2-carboxamide.

Molecular Properties

• Compound Name: N-[2-[[1-cyclohexyl-4-oxo-3-[[4-oxo-1-[(3S)-2-(oxomethylidene)pyrrolidin-3-yl]but-3-en-2-yl]amino]but-3-en-2-yl]amino]-4,4-dimethyl-1-oxopent-1-en-3-yl]-1H-indole-2-carboxamide
• PubChem CID: 170160091
• Molecular Formula: C35H43N5O5
• Molecular Weight: 613.76 g/mol
• Exact Mass: 613.33
• IUPAC Name: N-[2-[[1-cyclohexyl-4-oxo-3-[[4-oxo-1-[(3S)-2-(oxomethylidene)pyrrolidin-3-yl]but-3-en-2-yl]amino]but-3-en-2-yl]amino]-4,4-dimethyl-1-oxopent-1-en-3-yl]-1H-indole-2-carboxamide
• SMILES: CC(C)(C)C(NC(=O)c1cc2ccccc2[nH]1)C(=C=O)NC(CC1CCCCC1)C(=C=O)NC(C=C=O)C[C@@H]1CCNC1=C=O
• InChI: InChI=1S/C35H43N5O5/c1-35(2,3)33(40-34(45)29-19-24-11-7-8-12-27(24)38-29)32(22-44)39-28(17-23-9-5-4-6-10-23)31(21-43)37-26(14-16-41)18-25-13-15-36-30(25)20-42/h7-8,11-12,14,19,23,25-26,28,33,36-39H,4-6,9-10,13,15,17-18H2,1-3H3,(H,40,45)/t25-,26?,28?,33?/m0/s1
• InChIKey: JYAGVZYTSDHYAD-FEHXMDFKSA-N
• XLogP: 3.73
• TPSA: 149.26 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	613.76
LogP ≤ 5	3.73
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-[[1-cyclohexyl-4-oxo-3-[[4-oxo-1-[(3S)-2-(oxomethylidene)pyrrolidin-3-yl]but-3-en-2-yl]amino]but-3-en-2-yl]amino]-4,4-dimethyl-1-oxopent-1-en-3-yl]-1H-indole-2-carboxamide?

The IUPAC name of N-[2-[[1-cyclohexyl-4-oxo-3-[[4-oxo-1-[(3S)-2-(oxomethylidene)pyrrolidin-3-yl]but-3-en-2-yl]amino]but-3-en-2-yl]amino]-4,4-dimethyl-1-oxopent-1-en-3-yl]-1H-indole-2-carboxamide (CID 170160091) is N-[2-[[1-cyclohexyl-4-oxo-3-[[4-oxo-1-[(3S)-2-(oxomethylidene)pyrrolidin-3-yl]but-3-en-2-yl]amino]but-3-en-2-yl]amino]-4,4-dimethyl-1-oxopent-1-en-3-yl]-1H-indole-2-carboxamide.

What is the SMILES notation for N-[2-[[1-cyclohexyl-4-oxo-3-[[4-oxo-1-[(3S)-2-(oxomethylidene)pyrrolidin-3-yl]but-3-en-2-yl]amino]but-3-en-2-yl]amino]-4,4-dimethyl-1-oxopent-1-en-3-yl]-1H-indole-2-carboxamide?

The canonical SMILES for N-[2-[[1-cyclohexyl-4-oxo-3-[[4-oxo-1-[(3S)-2-(oxomethylidene)pyrrolidin-3-yl]but-3-en-2-yl]amino]but-3-en-2-yl]amino]-4,4-dimethyl-1-oxopent-1-en-3-yl]-1H-indole-2-carboxamide is CC(C)(C)C(NC(=O)c1cc2ccccc2[nH]1)C(=C=O)NC(CC1CCCCC1)C(=C=O)NC(C=C=O)C[C@@H]1CCNC1=C=O.

What is the InChIKey of N-[2-[[1-cyclohexyl-4-oxo-3-[[4-oxo-1-[(3S)-2-(oxomethylidene)pyrrolidin-3-yl]but-3-en-2-yl]amino]but-3-en-2-yl]amino]-4,4-dimethyl-1-oxopent-1-en-3-yl]-1H-indole-2-carboxamide?

The InChIKey is JYAGVZYTSDHYAD-FEHXMDFKSA-N. The full InChI is InChI=1S/C35H43N5O5/c1-35(2,3)33(40-34(45)29-19-24-11-7-8-12-27(24)38-29)32(22-44)39-28(17-23-9-5-4-6-10-23)31(21-43)37-26(14-16-41)18-25-13-15-36-30(25)20-42/h7-8,11-12,14,19,23,25-26,28,33,36-39H,4-6,9-10,13,15,17-18H2,1-3H3,(H,40,45)/t25-,26?,28?,33?/m0/s1.

What are the key properties of N-[2-[[1-cyclohexyl-4-oxo-3-[[4-oxo-1-[(3S)-2-(oxomethylidene)pyrrolidin-3-yl]but-3-en-2-yl]amino]but-3-en-2-yl]amino]-4,4-dimethyl-1-oxopent-1-en-3-yl]-1H-indole-2-carboxamide?

N-[2-[[1-cyclohexyl-4-oxo-3-[[4-oxo-1-[(3S)-2-(oxomethylidene)pyrrolidin-3-yl]but-3-en-2-yl]amino]but-3-en-2-yl]amino]-4,4-dimethyl-1-oxopent-1-en-3-yl]-1H-indole-2-carboxamide has a molecular weight of 613.76 g/mol, XLogP of 3.73, 13 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[1-cyclohexyl-4-oxo-3-[[4-oxo-1-[(3S)-2-(oxomethylidene)pyrrolidin-3-yl]but-3-en-2-yl]amino]but-3-en-2-yl]amino]-4,4-dimethyl-1-oxopent-1-en-3-yl]-1H-indole-2-carboxamide is sourced from PubChem (CID 170160091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).