(2-chloro-4H-azepin-5-yl)-[1'-[(E)-3-(4-chlorophenyl)prop-2-enyl]-5-methylspiro[2H-indole-3,4'-piperidine]-1-yl]methanone;ethane

C31H35Cl2N3O — CID 142841860

About (2-chloro-4H-azepin-5-yl)-[1'-[(E)-3-(4-chlorophenyl)prop-2-enyl]-5-methylspiro[2H-indole-3,4'-piperidine]-1-yl]methanone;ethane

(2-chloro-4H-azepin-5-yl)-[1'-[(E)-3-(4-chlorophenyl)prop-2-enyl]-5-methylspiro[2H-indole-3,4'-piperidine]-1-yl]methanone;ethane (PubChem CID 142841860) has the molecular formula C31H35Cl2N3O and a molecular weight of 536.55 g/mol. Its IUPAC name is (2-chloro-4H-azepin-5-yl)-[1'-[(E)-3-(4-chlorophenyl)prop-2-enyl]-5-methylspiro[2H-indole-3,4'-piperidine]-1-yl]methanone;ethane.

Molecular Properties

• Compound Name: (2-chloro-4H-azepin-5-yl)-[1'-[(E)-3-(4-chlorophenyl)prop-2-enyl]-5-methylspiro[2H-indole-3,4'-piperidine]-1-yl]methanone;ethane
• PubChem CID: 142841860
• Molecular Formula: C31H35Cl2N3O
• Molecular Weight: 536.55 g/mol
• Exact Mass: 535.22
• IUPAC Name: (2-chloro-4H-azepin-5-yl)-[1'-[(E)-3-(4-chlorophenyl)prop-2-enyl]-5-methylspiro[2H-indole-3,4'-piperidine]-1-yl]methanone;ethane
• SMILES: CC.Cc1ccc2c(c1)C1(CCN(C/C=C/c3ccc(Cl)cc3)CC1)CN2C(=O)C1=CC=NC(Cl)=CC1
• InChI: InChI=1S/C29H29Cl2N3O.C2H6/c1-21-4-10-26-25(19-21)29(20-34(26)28(35)23-7-11-27(31)32-15-12-23)13-17-33(18-14-29)16-2-3-22-5-8-24(30)9-6-22;1-2/h2-6,8-12,15,19H,7,13-14,16-18,20H2,1H3;1-2H3/b3-2+
• InChIKey: CDSZODDTRSTSBF-SQQVDAMQSA-N
• XLogP: 7.55
• TPSA: 35.91 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	536.55
LogP ≤ 5	7.55
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2-chloro-4H-azepin-5-yl)-[1'-[(E)-3-(4-chlorophenyl)prop-2-enyl]-5-methylspiro[2H-indole-3,4'-piperidine]-1-yl]methanone;ethane?

The IUPAC name of (2-chloro-4H-azepin-5-yl)-[1'-[(E)-3-(4-chlorophenyl)prop-2-enyl]-5-methylspiro[2H-indole-3,4'-piperidine]-1-yl]methanone;ethane (CID 142841860) is (2-chloro-4H-azepin-5-yl)-[1'-[(E)-3-(4-chlorophenyl)prop-2-enyl]-5-methylspiro[2H-indole-3,4'-piperidine]-1-yl]methanone;ethane.

What is the SMILES notation for (2-chloro-4H-azepin-5-yl)-[1'-[(E)-3-(4-chlorophenyl)prop-2-enyl]-5-methylspiro[2H-indole-3,4'-piperidine]-1-yl]methanone;ethane?

The canonical SMILES for (2-chloro-4H-azepin-5-yl)-[1'-[(E)-3-(4-chlorophenyl)prop-2-enyl]-5-methylspiro[2H-indole-3,4'-piperidine]-1-yl]methanone;ethane is CC.Cc1ccc2c(c1)C1(CCN(C/C=C/c3ccc(Cl)cc3)CC1)CN2C(=O)C1=CC=NC(Cl)=CC1.

What is the InChIKey of (2-chloro-4H-azepin-5-yl)-[1'-[(E)-3-(4-chlorophenyl)prop-2-enyl]-5-methylspiro[2H-indole-3,4'-piperidine]-1-yl]methanone;ethane?

The InChIKey is CDSZODDTRSTSBF-SQQVDAMQSA-N. The full InChI is InChI=1S/C29H29Cl2N3O.C2H6/c1-21-4-10-26-25(19-21)29(20-34(26)28(35)23-7-11-27(31)32-15-12-23)13-17-33(18-14-29)16-2-3-22-5-8-24(30)9-6-22;1-2/h2-6,8-12,15,19H,7,13-14,16-18,20H2,1H3;1-2H3/b3-2+;.

What are the key properties of (2-chloro-4H-azepin-5-yl)-[1'-[(E)-3-(4-chlorophenyl)prop-2-enyl]-5-methylspiro[2H-indole-3,4'-piperidine]-1-yl]methanone;ethane?

(2-chloro-4H-azepin-5-yl)-[1'-[(E)-3-(4-chlorophenyl)prop-2-enyl]-5-methylspiro[2H-indole-3,4'-piperidine]-1-yl]methanone;ethane has a molecular weight of 536.55 g/mol, XLogP of 7.55, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (2-chloro-4H-azepin-5-yl)-[1'-[(E)-3-(4-chlorophenyl)prop-2-enyl]-5-methylspiro[2H-indole-3,4'-piperidine]-1-yl]methanone;ethane is sourced from PubChem (CID 142841860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).