N-[1-[5-[5-(3-chloro-2-pyridinyl)pyridine-2-carbonyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3-ethenyl-3-methyl-1-oxopent-4-en-2-yl]-1H-indole-2-carboxamide

C33H31ClN6O3 — CID 91535938

About N-[1-[5-[5-(3-chloro-2-pyridinyl)pyridine-2-carbonyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3-ethenyl-3-methyl-1-oxopent-4-en-2-yl]-1H-indole-2-carboxamide

N-[1-[5-[5-(3-chloro-2-pyridinyl)pyridine-2-carbonyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3-ethenyl-3-methyl-1-oxopent-4-en-2-yl]-1H-indole-2-carboxamide (PubChem CID 91535938) has the molecular formula C33H31ClN6O3 and a molecular weight of 595.10 g/mol. Its IUPAC name is N-[1-[5-[5-(3-chloro-2-pyridinyl)pyridine-2-carbonyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3-ethenyl-3-methyl-1-oxopent-4-en-2-yl]-1H-indole-2-carboxamide.

Molecular Properties

• Compound Name: N-[1-[5-[5-(3-chloro-2-pyridinyl)pyridine-2-carbonyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3-ethenyl-3-methyl-1-oxopent-4-en-2-yl]-1H-indole-2-carboxamide
• PubChem CID: 91535938
• Molecular Formula: C33H31ClN6O3
• Molecular Weight: 595.10 g/mol
• Exact Mass: 594.21
• IUPAC Name: N-[1-[5-[5-(3-chloro-2-pyridinyl)pyridine-2-carbonyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3-ethenyl-3-methyl-1-oxopent-4-en-2-yl]-1H-indole-2-carboxamide
• SMILES: C=CC(C)(C=C)C(NC(=O)c1cc2ccccc2[nH]1)C(=O)N1CC2CC1CN2C(=O)c1ccc(-c2ncccc2Cl)cn1
• InChI: InChI=1S/C33H31ClN6O3/c1-4-33(3,5-2)29(38-30(41)27-15-20-9-6-7-11-25(20)37-27)32(43)40-19-22-16-23(40)18-39(22)31(42)26-13-12-21(17-36-26)28-24(34)10-8-14-35-28/h4-15,17,22-23,29,37H,1-2,16,18-19H2,3H3,(H,38,41)
• InChIKey: RQTZYRGYXIOTFR-UHFFFAOYSA-N
• XLogP: 4.88
• TPSA: 111.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	595.10
LogP ≤ 5	4.88
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[1-[5-[5-(3-chloro-2-pyridinyl)pyridine-2-carbonyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3-ethenyl-3-methyl-1-oxopent-4-en-2-yl]-1H-indole-2-carboxamide?

The IUPAC name of N-[1-[5-[5-(3-chloro-2-pyridinyl)pyridine-2-carbonyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3-ethenyl-3-methyl-1-oxopent-4-en-2-yl]-1H-indole-2-carboxamide (CID 91535938) is N-[1-[5-[5-(3-chloro-2-pyridinyl)pyridine-2-carbonyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3-ethenyl-3-methyl-1-oxopent-4-en-2-yl]-1H-indole-2-carboxamide.

What is the SMILES notation for N-[1-[5-[5-(3-chloro-2-pyridinyl)pyridine-2-carbonyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3-ethenyl-3-methyl-1-oxopent-4-en-2-yl]-1H-indole-2-carboxamide?

The canonical SMILES for N-[1-[5-[5-(3-chloro-2-pyridinyl)pyridine-2-carbonyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3-ethenyl-3-methyl-1-oxopent-4-en-2-yl]-1H-indole-2-carboxamide is C=CC(C)(C=C)C(NC(=O)c1cc2ccccc2[nH]1)C(=O)N1CC2CC1CN2C(=O)c1ccc(-c2ncccc2Cl)cn1.

What is the InChIKey of N-[1-[5-[5-(3-chloro-2-pyridinyl)pyridine-2-carbonyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3-ethenyl-3-methyl-1-oxopent-4-en-2-yl]-1H-indole-2-carboxamide?

The InChIKey is RQTZYRGYXIOTFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H31ClN6O3/c1-4-33(3,5-2)29(38-30(41)27-15-20-9-6-7-11-25(20)37-27)32(43)40-19-22-16-23(40)18-39(22)31(42)26-13-12-21(17-36-26)28-24(34)10-8-14-35-28/h4-15,17,22-23,29,37H,1-2,16,18-19H2,3H3,(H,38,41).

What are the key properties of N-[1-[5-[5-(3-chloro-2-pyridinyl)pyridine-2-carbonyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3-ethenyl-3-methyl-1-oxopent-4-en-2-yl]-1H-indole-2-carboxamide?

N-[1-[5-[5-(3-chloro-2-pyridinyl)pyridine-2-carbonyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3-ethenyl-3-methyl-1-oxopent-4-en-2-yl]-1H-indole-2-carboxamide has a molecular weight of 595.10 g/mol, XLogP of 4.88, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[5-[5-(3-chloro-2-pyridinyl)pyridine-2-carbonyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3-ethenyl-3-methyl-1-oxopent-4-en-2-yl]-1H-indole-2-carboxamide is sourced from PubChem (CID 91535938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).