(E)-N-[4-[2-(7-cyano-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethyl]cyclohexyl]-3-(2-methyl-1H-indol-5-yl)prop-2-enamide;hydrochloride

C31H37ClN4O — CID 44533842

About (E)-N-[4-[2-(7-cyano-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethyl]cyclohexyl]-3-(2-methyl-1H-indol-5-yl)prop-2-enamide;hydrochloride

(E)-N-[4-[2-(7-cyano-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethyl]cyclohexyl]-3-(2-methyl-1H-indol-5-yl)prop-2-enamide;hydrochloride (PubChem CID 44533842) has the molecular formula C31H37ClN4O and a molecular weight of 517.12 g/mol. Its IUPAC name is (E)-N-[4-[2-(7-cyano-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethyl]cyclohexyl]-3-(2-methyl-1H-indol-5-yl)prop-2-enamide;hydrochloride.

Molecular Properties

• Compound Name: (E)-N-[4-[2-(7-cyano-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethyl]cyclohexyl]-3-(2-methyl-1H-indol-5-yl)prop-2-enamide;hydrochloride
• PubChem CID: 44533842
• Molecular Formula: C31H37ClN4O
• Molecular Weight: 517.12 g/mol
• Exact Mass: 516.27
• IUPAC Name: (E)-N-[4-[2-(7-cyano-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethyl]cyclohexyl]-3-(2-methyl-1H-indol-5-yl)prop-2-enamide;hydrochloride
• SMILES: Cc1cc2cc(/C=C/C(=O)NC3CCC(CCN4CCc5ccc(C#N)cc5CC4)CC3)ccc2[nH]1.Cl
• InChI: InChI=1S/C31H36N4O.ClH/c1-22-18-28-19-24(5-10-30(28)33-22)6-11-31(36)34-29-8-3-23(4-9-29)12-15-35-16-13-26-7-2-25(21-32)20-27(26)14-17-35;/h2,5-7,10-11,18-20,23,29,33H,3-4,8-9,12-17H2,1H3,(H,34,36);1H/b11-6+
• InChIKey: HBXXJBMMPIFARV-ICSBZGNSSA-N
• XLogP: 5.95
• TPSA: 71.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	517.12
LogP ≤ 5	5.95
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-N-[4-[2-(7-cyano-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethyl]cyclohexyl]-3-(2-methyl-1H-indol-5-yl)prop-2-enamide;hydrochloride?

The IUPAC name of (E)-N-[4-[2-(7-cyano-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethyl]cyclohexyl]-3-(2-methyl-1H-indol-5-yl)prop-2-enamide;hydrochloride (CID 44533842) is (E)-N-[4-[2-(7-cyano-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethyl]cyclohexyl]-3-(2-methyl-1H-indol-5-yl)prop-2-enamide;hydrochloride.

What is the SMILES notation for (E)-N-[4-[2-(7-cyano-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethyl]cyclohexyl]-3-(2-methyl-1H-indol-5-yl)prop-2-enamide;hydrochloride?

The canonical SMILES for (E)-N-[4-[2-(7-cyano-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethyl]cyclohexyl]-3-(2-methyl-1H-indol-5-yl)prop-2-enamide;hydrochloride is Cc1cc2cc(/C=C/C(=O)NC3CCC(CCN4CCc5ccc(C#N)cc5CC4)CC3)ccc2[nH]1.Cl.

What is the InChIKey of (E)-N-[4-[2-(7-cyano-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethyl]cyclohexyl]-3-(2-methyl-1H-indol-5-yl)prop-2-enamide;hydrochloride?

The InChIKey is HBXXJBMMPIFARV-ICSBZGNSSA-N. The full InChI is InChI=1S/C31H36N4O.ClH/c1-22-18-28-19-24(5-10-30(28)33-22)6-11-31(36)34-29-8-3-23(4-9-29)12-15-35-16-13-26-7-2-25(21-32)20-27(26)14-17-35;/h2,5-7,10-11,18-20,23,29,33H,3-4,8-9,12-17H2,1H3,(H,34,36);1H/b11-6+;.

What are the key properties of (E)-N-[4-[2-(7-cyano-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethyl]cyclohexyl]-3-(2-methyl-1H-indol-5-yl)prop-2-enamide;hydrochloride?

(E)-N-[4-[2-(7-cyano-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethyl]cyclohexyl]-3-(2-methyl-1H-indol-5-yl)prop-2-enamide;hydrochloride has a molecular weight of 517.12 g/mol, XLogP of 5.95, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-[4-[2-(7-cyano-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethyl]cyclohexyl]-3-(2-methyl-1H-indol-5-yl)prop-2-enamide;hydrochloride is sourced from PubChem (CID 44533842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).