(E)-N-[4-[2-(7-cyano-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethyl]cyclohexyl]-3-(3-methyl-1H-indol-6-yl)prop-2-enamide

C31H36N4O — CID 44533825

IUPAC(E)-N-[4-[2-(7-cyano-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethyl]cyclohexyl]-3-(3-methyl-1H-indol-6-yl)prop-2-enamide
SMILESCc1c[nH]c2cc(/C=C/C(=O)NC3CCC(CCN4CCc5ccc(C#N)cc5CC4)CC3)ccc12
InChIInChI=1S/C31H36N4O/c1-22-21-33-30-19-24(5-10-29(22)30)6-11-31(36)34-28-8-3-23(4-9-28)12-15-35-16-13-26-7-2-25(20-32)18-27(26)14-17-35/h2,5-7,10-11,18-19,21,23,28,33H,3-4,8-9,12-17H2,1H3,(H,34,36)/b11-6+
InChIKeyAOBUWKZFUUZSHA-IZZDOVSWSA-N
MW480.66 g/mol
LogP5.53
Rot. Bonds6

About (E)-N-[4-[2-(7-cyano-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethyl]cyclohexyl]-3-(3-methyl-1H-indol-6-yl)prop-2-enamide

(E)-N-[4-[2-(7-cyano-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethyl]cyclohexyl]-3-(3-methyl-1H-indol-6-yl)prop-2-enamide (PubChem CID 44533825) has the molecular formula C31H36N4O and a molecular weight of 480.66 g/mol. Its IUPAC name is (E)-N-[4-[2-(7-cyano-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethyl]cyclohexyl]-3-(3-methyl-1H-indol-6-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[4-[2-(7-cyano-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethyl]cyclohexyl]-3-(3-methyl-1H-indol-6-yl)prop-2-enamide
PubChem CID44533825
Molecular FormulaC31H36N4O
Molecular Weight480.66 g/mol
Exact Mass480.29
IUPAC Name(E)-N-[4-[2-(7-cyano-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethyl]cyclohexyl]-3-(3-methyl-1H-indol-6-yl)prop-2-enamide
SMILESCc1c[nH]c2cc(/C=C/C(=O)NC3CCC(CCN4CCc5ccc(C#N)cc5CC4)CC3)ccc12
InChIInChI=1S/C31H36N4O/c1-22-21-33-30-19-24(5-10-29(22)30)6-11-31(36)34-28-8-3-23(4-9-28)12-15-35-16-13-26-7-2-25(20-32)18-27(26)14-17-35/h2,5-7,10-11,18-19,21,23,28,33H,3-4,8-9,12-17H2,1H3,(H,34,36)/b11-6+
InChIKeyAOBUWKZFUUZSHA-IZZDOVSWSA-N
XLogP5.53
TPSA71.92 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.66
LogP ≤ 55.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (E)-N-[4-[2-(7-cyano-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethyl]cyclohexyl]-3-(3-methyl-1H-indol-6-yl)prop-2-enamide with MolForge

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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-(3-methyl-1H-indol-6-yl)prop-2-enamide?
The IUPAC name of (E)-N-[4-[2-(7-cyano-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethyl]cyclohexyl]-3-(3-methyl-1H-indol-6-yl)prop-2-enamide (CID 44533825) is (E)-N-[4-[2-(7-cyano-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethyl]cyclohexyl]-3-(3-methyl-1H-indol-6-yl)prop-2-enamide.
What is the SMILES notation for (E)-N-[4-[2-(7-cyano-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethyl]cyclohexyl]-3-(3-methyl-1H-indol-6-yl)prop-2-enamide?
The canonical SMILES for (E)-N-[4-[2-(7-cyano-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethyl]cyclohexyl]-3-(3-methyl-1H-indol-6-yl)prop-2-enamide is Cc1c[nH]c2cc(/C=C/C(=O)NC3CCC(CCN4CCc5ccc(C#N)cc5CC4)CC3)ccc12.
What is the InChIKey of (E)-N-[4-[2-(7-cyano-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethyl]cyclohexyl]-3-(3-methyl-1H-indol-6-yl)prop-2-enamide?
The InChIKey is AOBUWKZFUUZSHA-IZZDOVSWSA-N. The full InChI is InChI=1S/C31H36N4O/c1-22-21-33-30-19-24(5-10-29(22)30)6-11-31(36)34-28-8-3-23(4-9-28)12-15-35-16-13-26-7-2-25(20-32)18-27(26)14-17-35/h2,5-7,10-11,18-19,21,23,28,33H,3-4,8-9,12-17H2,1H3,(H,34,36)/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-(3-methyl-1H-indol-6-yl)prop-2-enamide?
(E)-N-[4-[2-(7-cyano-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethyl]cyclohexyl]-3-(3-methyl-1H-indol-6-yl)prop-2-enamide has a molecular weight of 480.66 g/mol, XLogP of 5.53, 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-(3-methyl-1H-indol-6-yl)prop-2-enamide is sourced from PubChem (CID 44533825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).