6-chloro-5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-N,N-dimethyl-3-[2-(4-methylpiperazin-1-yl)-2-oxoacetyl]indole-1-carboxamide

C₃₁H₃₅ClFN₅O₄ — CID 11707006

About 6-chloro-5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-N,N-dimethyl-3-[2-(4-methylpiperazin-1-yl)-2-oxoacetyl]indole-1-carboxamide

6-chloro-5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-N,N-dimethyl-3-[2-(4-methylpiperazin-1-yl)-2-oxoacetyl]indole-1-carboxamide (PubChem CID 11707006) has the molecular formula C₃₁H₃₅ClFN₅O₄ and a molecular weight of 596.10 g/mol. Its IUPAC name is 6-chloro-5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-N,N-dimethyl-3-[2-(4-methylpiperazin-1-yl)-2-oxoacetyl]indole-1-carboxamide.

Molecular Properties

• Compound Name: 6-chloro-5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-N,N-dimethyl-3-[2-(4-methylpiperazin-1-yl)-2-oxoacetyl]indole-1-carboxamide
• PubChem CID: 11707006
• Molecular Formula: C₃₁H₃₅ClFN₅O₄
• Molecular Weight: 596.10 g/mol
• Exact Mass: 595.24
• IUPAC Name: 6-chloro-5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-N,N-dimethyl-3-[2-(4-methylpiperazin-1-yl)-2-oxoacetyl]indole-1-carboxamide
• SMILES: CN1CCN(C(=O)C(=O)c2cn(C(=O)N(C)C)c3cc(Cl)c(C(=O)N4CCC(Cc5ccc(F)cc5)CC4)cc23)CC1
• InChI: InChI=1S/C31H35ClFN5O4/c1-34(2)31(42)38-19-25(28(39)30(41)37-14-12-35(3)13-15-37)23-17-24(26(32)18-27(23)38)29(40)36-10-8-21(9-11-36)16-20-4-6-22(33)7-5-20/h4-7,17-19,21H,8-16H2,1-3H3
• InChIKey: ODRANBGVMAODOX-UHFFFAOYSA-N
• XLogP: 4.02
• TPSA: 86.17 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	596.10
LogP ≤ 5	4.02
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-chloro-5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-N,N-dimethyl-3-[2-(4-methylpiperazin-1-yl)-2-oxoacetyl]indole-1-carboxamide?

The IUPAC name of 6-chloro-5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-N,N-dimethyl-3-[2-(4-methylpiperazin-1-yl)-2-oxoacetyl]indole-1-carboxamide (CID 11707006) is 6-chloro-5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-N,N-dimethyl-3-[2-(4-methylpiperazin-1-yl)-2-oxoacetyl]indole-1-carboxamide.

What is the SMILES notation for 6-chloro-5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-N,N-dimethyl-3-[2-(4-methylpiperazin-1-yl)-2-oxoacetyl]indole-1-carboxamide?

The canonical SMILES for 6-chloro-5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-N,N-dimethyl-3-[2-(4-methylpiperazin-1-yl)-2-oxoacetyl]indole-1-carboxamide is CN1CCN(C(=O)C(=O)c2cn(C(=O)N(C)C)c3cc(Cl)c(C(=O)N4CCC(Cc5ccc(F)cc5)CC4)cc23)CC1.

What is the InChIKey of 6-chloro-5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-N,N-dimethyl-3-[2-(4-methylpiperazin-1-yl)-2-oxoacetyl]indole-1-carboxamide?

The InChIKey is ODRANBGVMAODOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35ClFN5O4/c1-34(2)31(42)38-19-25(28(39)30(41)37-14-12-35(3)13-15-37)23-17-24(26(32)18-27(23)38)29(40)36-10-8-21(9-11-36)16-20-4-6-22(33)7-5-20/h4-7,17-19,21H,8-16H2,1-3H3.

What are the key properties of 6-chloro-5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-N,N-dimethyl-3-[2-(4-methylpiperazin-1-yl)-2-oxoacetyl]indole-1-carboxamide?

6-chloro-5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-N,N-dimethyl-3-[2-(4-methylpiperazin-1-yl)-2-oxoacetyl]indole-1-carboxamide has a molecular weight of 596.10 g/mol, XLogP of 4.02, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-chloro-5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-N,N-dimethyl-3-[2-(4-methylpiperazin-1-yl)-2-oxoacetyl]indole-1-carboxamide is sourced from PubChem (CID 11707006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 11707006 — identifiers, structure, computed properties (public domain)

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