3-chloro-1-ethyl-N-[3-[2-hydroxy-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]iminomethyl]-1H-indole-6-carbonyl]phenyl]pyrazole-5-carboxamide

C33H31ClN6O3 — CID 158018076

About 3-chloro-1-ethyl-N-[3-[2-hydroxy-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]iminomethyl]-1H-indole-6-carbonyl]phenyl]pyrazole-5-carboxamide

3-chloro-1-ethyl-N-[3-[2-hydroxy-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]iminomethyl]-1H-indole-6-carbonyl]phenyl]pyrazole-5-carboxamide (PubChem CID 158018076) has the molecular formula C33H31ClN6O3 and a molecular weight of 595.10 g/mol. Its IUPAC name is 3-chloro-1-ethyl-N-[3-[2-hydroxy-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]iminomethyl]-1H-indole-6-carbonyl]phenyl]pyrazole-5-carboxamide.

Molecular Properties

• Compound Name: 3-chloro-1-ethyl-N-[3-[2-hydroxy-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]iminomethyl]-1H-indole-6-carbonyl]phenyl]pyrazole-5-carboxamide
• PubChem CID: 158018076
• Molecular Formula: C33H31ClN6O3
• Molecular Weight: 595.10 g/mol
• Exact Mass: 594.21
• IUPAC Name: 3-chloro-1-ethyl-N-[3-[2-hydroxy-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]iminomethyl]-1H-indole-6-carbonyl]phenyl]pyrazole-5-carboxamide
• SMILES: CCn1nc(Cl)cc1C(=O)Nc1cccc(C(=O)c2ccc3c(/C=N/c4ccc(CN5CCCC5)cc4)c(O)[nH]c3c2)c1
• InChI: InChI=1S/C33H31ClN6O3/c1-2-40-29(18-30(34)38-40)33(43)36-25-7-5-6-22(16-25)31(41)23-10-13-26-27(32(42)37-28(26)17-23)19-35-24-11-8-21(9-12-24)20-39-14-3-4-15-39/h5-13,16-19,37,42H,2-4,14-15,20H2,1H3,(H,36,43)/b35-19+
• InChIKey: KBVKCMDNZCOKKH-XZYGTATASA-N
• XLogP: 6.57
• TPSA: 115.61 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	595.10
LogP ≤ 5	6.57
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-chloro-1-ethyl-N-[3-[2-hydroxy-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]iminomethyl]-1H-indole-6-carbonyl]phenyl]pyrazole-5-carboxamide?

The IUPAC name of 3-chloro-1-ethyl-N-[3-[2-hydroxy-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]iminomethyl]-1H-indole-6-carbonyl]phenyl]pyrazole-5-carboxamide (CID 158018076) is 3-chloro-1-ethyl-N-[3-[2-hydroxy-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]iminomethyl]-1H-indole-6-carbonyl]phenyl]pyrazole-5-carboxamide.

What is the SMILES notation for 3-chloro-1-ethyl-N-[3-[2-hydroxy-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]iminomethyl]-1H-indole-6-carbonyl]phenyl]pyrazole-5-carboxamide?

The canonical SMILES for 3-chloro-1-ethyl-N-[3-[2-hydroxy-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]iminomethyl]-1H-indole-6-carbonyl]phenyl]pyrazole-5-carboxamide is CCn1nc(Cl)cc1C(=O)Nc1cccc(C(=O)c2ccc3c(/C=N/c4ccc(CN5CCCC5)cc4)c(O)[nH]c3c2)c1.

What is the InChIKey of 3-chloro-1-ethyl-N-[3-[2-hydroxy-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]iminomethyl]-1H-indole-6-carbonyl]phenyl]pyrazole-5-carboxamide?

The InChIKey is KBVKCMDNZCOKKH-XZYGTATASA-N. The full InChI is InChI=1S/C33H31ClN6O3/c1-2-40-29(18-30(34)38-40)33(43)36-25-7-5-6-22(16-25)31(41)23-10-13-26-27(32(42)37-28(26)17-23)19-35-24-11-8-21(9-12-24)20-39-14-3-4-15-39/h5-13,16-19,37,42H,2-4,14-15,20H2,1H3,(H,36,43)/b35-19+.

What are the key properties of 3-chloro-1-ethyl-N-[3-[2-hydroxy-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]iminomethyl]-1H-indole-6-carbonyl]phenyl]pyrazole-5-carboxamide?

3-chloro-1-ethyl-N-[3-[2-hydroxy-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]iminomethyl]-1H-indole-6-carbonyl]phenyl]pyrazole-5-carboxamide has a molecular weight of 595.10 g/mol, XLogP of 6.57, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-chloro-1-ethyl-N-[3-[2-hydroxy-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]iminomethyl]-1H-indole-6-carbonyl]phenyl]pyrazole-5-carboxamide is sourced from PubChem (CID 158018076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).