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-methyl-1-oxopent-1-en-3-yl]-5-methoxy-1H-indole-2-carboxamide

C35H43N5O6 — CID 170158875

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-methyl-1-oxopent-1-en-3-yl]-5-methoxy-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-methyl-1-oxopent-1-en-3-yl]-5-methoxy-1H-indole-2-carboxamide (PubChem CID 170158875) has the molecular formula C35H43N5O6 and a molecular weight of 629.76 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-methyl-1-oxopent-1-en-3-yl]-5-methoxy-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-methyl-1-oxopent-1-en-3-yl]-5-methoxy-1H-indole-2-carboxamide
• PubChem CID: 170158875
• Molecular Formula: C35H43N5O6
• Molecular Weight: 629.76 g/mol
• Exact Mass: 629.32
• 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-methyl-1-oxopent-1-en-3-yl]-5-methoxy-1H-indole-2-carboxamide
• SMILES: COc1ccc2[nH]c(C(=O)NC(C(=C=O)NC(CC3CCCCC3)C(=C=O)NC(C=C=O)C[C@@H]3CCNC3=C=O)C(C)C)cc2c1
• InChI: InChI=1S/C35H43N5O6/c1-22(2)34(40-35(45)30-18-25-17-27(46-3)9-10-28(25)38-30)33(21-44)39-29(15-23-7-5-4-6-8-23)32(20-43)37-26(12-14-41)16-24-11-13-36-31(24)19-42/h9-10,12,17-18,22-24,26,29,34,36-39H,4-8,11,13,15-16H2,1-3H3,(H,40,45)/t24-,26?,29?,34?/m0/s1
• InChIKey: WUMPTGWRFJHNBT-HRSRAWPKSA-N
• XLogP: 3.35
• TPSA: 158.49 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	629.76
LogP ≤ 5	3.35
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

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-methyl-1-oxopent-1-en-3-yl]-5-methoxy-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-methyl-1-oxopent-1-en-3-yl]-5-methoxy-1H-indole-2-carboxamide (CID 170158875) 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-methyl-1-oxopent-1-en-3-yl]-5-methoxy-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-methyl-1-oxopent-1-en-3-yl]-5-methoxy-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-methyl-1-oxopent-1-en-3-yl]-5-methoxy-1H-indole-2-carboxamide is COc1ccc2[nH]c(C(=O)NC(C(=C=O)NC(CC3CCCCC3)C(=C=O)NC(C=C=O)C[C@@H]3CCNC3=C=O)C(C)C)cc2c1.

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-methyl-1-oxopent-1-en-3-yl]-5-methoxy-1H-indole-2-carboxamide?

The InChIKey is WUMPTGWRFJHNBT-HRSRAWPKSA-N. The full InChI is InChI=1S/C35H43N5O6/c1-22(2)34(40-35(45)30-18-25-17-27(46-3)9-10-28(25)38-30)33(21-44)39-29(15-23-7-5-4-6-8-23)32(20-43)37-26(12-14-41)16-24-11-13-36-31(24)19-42/h9-10,12,17-18,22-24,26,29,34,36-39H,4-8,11,13,15-16H2,1-3H3,(H,40,45)/t24-,26?,29?,34?/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-methyl-1-oxopent-1-en-3-yl]-5-methoxy-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-methyl-1-oxopent-1-en-3-yl]-5-methoxy-1H-indole-2-carboxamide has a molecular weight of 629.76 g/mol, XLogP of 3.35, 15 rotatable bonds, 5 hydrogen bond donors, and 9 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-methyl-1-oxopent-1-en-3-yl]-5-methoxy-1H-indole-2-carboxamide is sourced from PubChem (CID 170158875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).