2-[5-chloro-3-[4-(5-cyano-2-pyridinyl)-2-methylpiperazine-1-carbonyl]-2-ethyl-7-methylindol-1-yl]-N-(1-prop-2-enoylazetidin-3-yl)acetamide

C31H34ClN7O3 — CID 146630545

About 2-[5-chloro-3-[4-(5-cyano-2-pyridinyl)-2-methylpiperazine-1-carbonyl]-2-ethyl-7-methylindol-1-yl]-N-(1-prop-2-enoylazetidin-3-yl)acetamide

2-[5-chloro-3-[4-(5-cyano-2-pyridinyl)-2-methylpiperazine-1-carbonyl]-2-ethyl-7-methylindol-1-yl]-N-(1-prop-2-enoylazetidin-3-yl)acetamide (PubChem CID 146630545) has the molecular formula C31H34ClN7O3 and a molecular weight of 588.11 g/mol. Its IUPAC name is 2-[5-chloro-3-[4-(5-cyano-2-pyridinyl)-2-methylpiperazine-1-carbonyl]-2-ethyl-7-methylindol-1-yl]-N-(1-prop-2-enoylazetidin-3-yl)acetamide.

Molecular Properties

• Compound Name: 2-[5-chloro-3-[4-(5-cyano-2-pyridinyl)-2-methylpiperazine-1-carbonyl]-2-ethyl-7-methylindol-1-yl]-N-(1-prop-2-enoylazetidin-3-yl)acetamide
• PubChem CID: 146630545
• Molecular Formula: C31H34ClN7O3
• Molecular Weight: 588.11 g/mol
• Exact Mass: 587.24
• IUPAC Name: 2-[5-chloro-3-[4-(5-cyano-2-pyridinyl)-2-methylpiperazine-1-carbonyl]-2-ethyl-7-methylindol-1-yl]-N-(1-prop-2-enoylazetidin-3-yl)acetamide
• SMILES: C=CC(=O)N1CC(NC(=O)Cn2c(CC)c(C(=O)N3CCN(c4ccc(C#N)cn4)CC3C)c3cc(Cl)cc(C)c32)C1
• InChI: InChI=1S/C31H34ClN7O3/c1-5-25-29(31(42)38-10-9-36(15-20(38)4)26-8-7-21(13-33)14-34-26)24-12-22(32)11-19(3)30(24)39(25)18-27(40)35-23-16-37(17-23)28(41)6-2/h6-8,11-12,14,20,23H,2,5,9-10,15-18H2,1,3-4H3,(H,35,40)
• InChIKey: SECUQHOINFZCNZ-UHFFFAOYSA-N
• XLogP: 3.30
• TPSA: 114.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	588.11
LogP ≤ 5	3.30
H-Bond Donors ≤ 5	1
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 2-[5-chloro-3-[4-(5-cyano-2-pyridinyl)-2-methylpiperazine-1-carbonyl]-2-ethyl-7-methylindol-1-yl]-N-(1-prop-2-enoylazetidin-3-yl)acetamide?

The IUPAC name of 2-[5-chloro-3-[4-(5-cyano-2-pyridinyl)-2-methylpiperazine-1-carbonyl]-2-ethyl-7-methylindol-1-yl]-N-(1-prop-2-enoylazetidin-3-yl)acetamide (CID 146630545) is 2-[5-chloro-3-[4-(5-cyano-2-pyridinyl)-2-methylpiperazine-1-carbonyl]-2-ethyl-7-methylindol-1-yl]-N-(1-prop-2-enoylazetidin-3-yl)acetamide.

What is the SMILES notation for 2-[5-chloro-3-[4-(5-cyano-2-pyridinyl)-2-methylpiperazine-1-carbonyl]-2-ethyl-7-methylindol-1-yl]-N-(1-prop-2-enoylazetidin-3-yl)acetamide?

The canonical SMILES for 2-[5-chloro-3-[4-(5-cyano-2-pyridinyl)-2-methylpiperazine-1-carbonyl]-2-ethyl-7-methylindol-1-yl]-N-(1-prop-2-enoylazetidin-3-yl)acetamide is C=CC(=O)N1CC(NC(=O)Cn2c(CC)c(C(=O)N3CCN(c4ccc(C#N)cn4)CC3C)c3cc(Cl)cc(C)c32)C1.

What is the InChIKey of 2-[5-chloro-3-[4-(5-cyano-2-pyridinyl)-2-methylpiperazine-1-carbonyl]-2-ethyl-7-methylindol-1-yl]-N-(1-prop-2-enoylazetidin-3-yl)acetamide?

The InChIKey is SECUQHOINFZCNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34ClN7O3/c1-5-25-29(31(42)38-10-9-36(15-20(38)4)26-8-7-21(13-33)14-34-26)24-12-22(32)11-19(3)30(24)39(25)18-27(40)35-23-16-37(17-23)28(41)6-2/h6-8,11-12,14,20,23H,2,5,9-10,15-18H2,1,3-4H3,(H,35,40).

What are the key properties of 2-[5-chloro-3-[4-(5-cyano-2-pyridinyl)-2-methylpiperazine-1-carbonyl]-2-ethyl-7-methylindol-1-yl]-N-(1-prop-2-enoylazetidin-3-yl)acetamide?

2-[5-chloro-3-[4-(5-cyano-2-pyridinyl)-2-methylpiperazine-1-carbonyl]-2-ethyl-7-methylindol-1-yl]-N-(1-prop-2-enoylazetidin-3-yl)acetamide has a molecular weight of 588.11 g/mol, XLogP of 3.30, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-chloro-3-[4-(5-cyano-2-pyridinyl)-2-methylpiperazine-1-carbonyl]-2-ethyl-7-methylindol-1-yl]-N-(1-prop-2-enoylazetidin-3-yl)acetamide is sourced from PubChem (CID 146630545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).