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

C32H37ClN4O2 — CID 44533949

IUPAC(E)-3-(3-acetyl-1H-indol-5-yl)-N-[4-[2-(7-cyano-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethyl]cyclohexyl]prop-2-enamide;hydrochloride
SMILESCC(=O)c1c[nH]c2ccc(/C=C/C(=O)NC3CCC(CCN4CCc5ccc(C#N)cc5CC4)CC3)cc12.Cl
InChIInChI=1S/C32H36N4O2.ClH/c1-22(37)30-21-34-31-10-5-24(19-29(30)31)6-11-32(38)35-28-8-3-23(4-9-28)12-15-36-16-13-26-7-2-25(20-33)18-27(26)14-17-36;/h2,5-7,10-11,18-19,21,23,28,34H,3-4,8-9,12-17H2,1H3,(H,35,38);1H/b11-6+;
InChIKeyRTLLEMGUKAZVRA-ICSBZGNSSA-N
MW545.13 g/mol
LogP5.84
Rot. Bonds7

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

(E)-3-(3-acetyl-1H-indol-5-yl)-N-[4-[2-(7-cyano-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethyl]cyclohexyl]prop-2-enamide;hydrochloride (PubChem CID 44533949) has the molecular formula C32H37ClN4O2 and a molecular weight of 545.13 g/mol. Its IUPAC name is (E)-3-(3-acetyl-1H-indol-5-yl)-N-[4-[2-(7-cyano-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethyl]cyclohexyl]prop-2-enamide;hydrochloride.

Molecular Properties

Compound Name(E)-3-(3-acetyl-1H-indol-5-yl)-N-[4-[2-(7-cyano-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethyl]cyclohexyl]prop-2-enamide;hydrochloride
PubChem CID44533949
Molecular FormulaC32H37ClN4O2
Molecular Weight545.13 g/mol
Exact Mass544.26
IUPAC Name(E)-3-(3-acetyl-1H-indol-5-yl)-N-[4-[2-(7-cyano-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethyl]cyclohexyl]prop-2-enamide;hydrochloride
SMILESCC(=O)c1c[nH]c2ccc(/C=C/C(=O)NC3CCC(CCN4CCc5ccc(C#N)cc5CC4)CC3)cc12.Cl
InChIInChI=1S/C32H36N4O2.ClH/c1-22(37)30-21-34-31-10-5-24(19-29(30)31)6-11-32(38)35-28-8-3-23(4-9-28)12-15-36-16-13-26-7-2-25(20-33)18-27(26)14-17-36;/h2,5-7,10-11,18-19,21,23,28,34H,3-4,8-9,12-17H2,1H3,(H,35,38);1H/b11-6+;
InChIKeyRTLLEMGUKAZVRA-ICSBZGNSSA-N
XLogP5.84
TPSA88.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.13
LogP ≤ 55.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of (E)-3-(3-acetyl-1H-indol-5-yl)-N-[4-[2-(7-cyano-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethyl]cyclohexyl]prop-2-enamide;hydrochloride?
The IUPAC name of (E)-3-(3-acetyl-1H-indol-5-yl)-N-[4-[2-(7-cyano-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethyl]cyclohexyl]prop-2-enamide;hydrochloride (CID 44533949) is (E)-3-(3-acetyl-1H-indol-5-yl)-N-[4-[2-(7-cyano-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethyl]cyclohexyl]prop-2-enamide;hydrochloride.
What is the SMILES notation for (E)-3-(3-acetyl-1H-indol-5-yl)-N-[4-[2-(7-cyano-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethyl]cyclohexyl]prop-2-enamide;hydrochloride?
The canonical SMILES for (E)-3-(3-acetyl-1H-indol-5-yl)-N-[4-[2-(7-cyano-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethyl]cyclohexyl]prop-2-enamide;hydrochloride is CC(=O)c1c[nH]c2ccc(/C=C/C(=O)NC3CCC(CCN4CCc5ccc(C#N)cc5CC4)CC3)cc12.Cl.
What is the InChIKey of (E)-3-(3-acetyl-1H-indol-5-yl)-N-[4-[2-(7-cyano-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethyl]cyclohexyl]prop-2-enamide;hydrochloride?
The InChIKey is RTLLEMGUKAZVRA-ICSBZGNSSA-N. The full InChI is InChI=1S/C32H36N4O2.ClH/c1-22(37)30-21-34-31-10-5-24(19-29(30)31)6-11-32(38)35-28-8-3-23(4-9-28)12-15-36-16-13-26-7-2-25(20-33)18-27(26)14-17-36;/h2,5-7,10-11,18-19,21,23,28,34H,3-4,8-9,12-17H2,1H3,(H,35,38);1H/b11-6+;.
What are the key properties of (E)-3-(3-acetyl-1H-indol-5-yl)-N-[4-[2-(7-cyano-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethyl]cyclohexyl]prop-2-enamide;hydrochloride?
(E)-3-(3-acetyl-1H-indol-5-yl)-N-[4-[2-(7-cyano-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethyl]cyclohexyl]prop-2-enamide;hydrochloride has a molecular weight of 545.13 g/mol, XLogP of 5.84, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3-acetyl-1H-indol-5-yl)-N-[4-[2-(7-cyano-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethyl]cyclohexyl]prop-2-enamide;hydrochloride is sourced from PubChem (CID 44533949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).