6-[4-[5-bromo-2-methyl-1-[2-oxo-3-(1-prop-2-enoylazetidin-3-yl)propyl]indole-3-carbonyl]-3,5-dimethylpiperazin-1-yl]pyridine-3-carbonitrile

C31H33BrN6O3 — CID 158077820

About 6-[4-[5-bromo-2-methyl-1-[2-oxo-3-(1-prop-2-enoylazetidin-3-yl)propyl]indole-3-carbonyl]-3,5-dimethylpiperazin-1-yl]pyridine-3-carbonitrile

6-[4-[5-bromo-2-methyl-1-[2-oxo-3-(1-prop-2-enoylazetidin-3-yl)propyl]indole-3-carbonyl]-3,5-dimethylpiperazin-1-yl]pyridine-3-carbonitrile (PubChem CID 158077820) has the molecular formula C31H33BrN6O3 and a molecular weight of 617.55 g/mol. Its IUPAC name is 6-[4-[5-bromo-2-methyl-1-[2-oxo-3-(1-prop-2-enoylazetidin-3-yl)propyl]indole-3-carbonyl]-3,5-dimethylpiperazin-1-yl]pyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 6-[4-[5-bromo-2-methyl-1-[2-oxo-3-(1-prop-2-enoylazetidin-3-yl)propyl]indole-3-carbonyl]-3,5-dimethylpiperazin-1-yl]pyridine-3-carbonitrile
• PubChem CID: 158077820
• Molecular Formula: C31H33BrN6O3
• Molecular Weight: 617.55 g/mol
• Exact Mass: 616.18
• IUPAC Name: 6-[4-[5-bromo-2-methyl-1-[2-oxo-3-(1-prop-2-enoylazetidin-3-yl)propyl]indole-3-carbonyl]-3,5-dimethylpiperazin-1-yl]pyridine-3-carbonitrile
• SMILES: C=CC(=O)N1CC(CC(=O)Cn2c(C)c(C(=O)N3C(C)CN(c4ccc(C#N)cn4)CC3C)c3cc(Br)ccc32)C1
• InChI: InChI=1S/C31H33BrN6O3/c1-5-29(40)36-16-23(17-36)10-25(39)18-37-21(4)30(26-11-24(32)7-8-27(26)37)31(41)38-19(2)14-35(15-20(38)3)28-9-6-22(12-33)13-34-28/h5-9,11,13,19-20,23H,1,10,14-18H2,2-4H3
• InChIKey: FMOVSYWSDUMMRX-UHFFFAOYSA-N
• XLogP: 4.32
• TPSA: 102.54 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	617.55
LogP ≤ 5	4.32
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[4-[5-bromo-2-methyl-1-[2-oxo-3-(1-prop-2-enoylazetidin-3-yl)propyl]indole-3-carbonyl]-3,5-dimethylpiperazin-1-yl]pyridine-3-carbonitrile?

The IUPAC name of 6-[4-[5-bromo-2-methyl-1-[2-oxo-3-(1-prop-2-enoylazetidin-3-yl)propyl]indole-3-carbonyl]-3,5-dimethylpiperazin-1-yl]pyridine-3-carbonitrile (CID 158077820) is 6-[4-[5-bromo-2-methyl-1-[2-oxo-3-(1-prop-2-enoylazetidin-3-yl)propyl]indole-3-carbonyl]-3,5-dimethylpiperazin-1-yl]pyridine-3-carbonitrile.

What is the SMILES notation for 6-[4-[5-bromo-2-methyl-1-[2-oxo-3-(1-prop-2-enoylazetidin-3-yl)propyl]indole-3-carbonyl]-3,5-dimethylpiperazin-1-yl]pyridine-3-carbonitrile?

The canonical SMILES for 6-[4-[5-bromo-2-methyl-1-[2-oxo-3-(1-prop-2-enoylazetidin-3-yl)propyl]indole-3-carbonyl]-3,5-dimethylpiperazin-1-yl]pyridine-3-carbonitrile is C=CC(=O)N1CC(CC(=O)Cn2c(C)c(C(=O)N3C(C)CN(c4ccc(C#N)cn4)CC3C)c3cc(Br)ccc32)C1.

What is the InChIKey of 6-[4-[5-bromo-2-methyl-1-[2-oxo-3-(1-prop-2-enoylazetidin-3-yl)propyl]indole-3-carbonyl]-3,5-dimethylpiperazin-1-yl]pyridine-3-carbonitrile?

The InChIKey is FMOVSYWSDUMMRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33BrN6O3/c1-5-29(40)36-16-23(17-36)10-25(39)18-37-21(4)30(26-11-24(32)7-8-27(26)37)31(41)38-19(2)14-35(15-20(38)3)28-9-6-22(12-33)13-34-28/h5-9,11,13,19-20,23H,1,10,14-18H2,2-4H3.

What are the key properties of 6-[4-[5-bromo-2-methyl-1-[2-oxo-3-(1-prop-2-enoylazetidin-3-yl)propyl]indole-3-carbonyl]-3,5-dimethylpiperazin-1-yl]pyridine-3-carbonitrile?

6-[4-[5-bromo-2-methyl-1-[2-oxo-3-(1-prop-2-enoylazetidin-3-yl)propyl]indole-3-carbonyl]-3,5-dimethylpiperazin-1-yl]pyridine-3-carbonitrile has a molecular weight of 617.55 g/mol, XLogP of 4.32, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-[5-bromo-2-methyl-1-[2-oxo-3-(1-prop-2-enoylazetidin-3-yl)propyl]indole-3-carbonyl]-3,5-dimethylpiperazin-1-yl]pyridine-3-carbonitrile is sourced from PubChem (CID 158077820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).