1-(3-chloroprop-2-enyl)-1,3-dimethyl-2-(2-thiophen-2-ylethenyl)benzo[e]indol-3-ium

C23H21ClNS+ — CID 74437754

About 1-(3-chloroprop-2-enyl)-1,3-dimethyl-2-(2-thiophen-2-ylethenyl)benzo[e]indol-3-ium

1-(3-chloroprop-2-enyl)-1,3-dimethyl-2-(2-thiophen-2-ylethenyl)benzo[e]indol-3-ium (PubChem CID 74437754) has the molecular formula C23H21ClNS+ and a molecular weight of 378.95 g/mol. Its IUPAC name is 1-(3-chloroprop-2-enyl)-1,3-dimethyl-2-(2-thiophen-2-ylethenyl)benzo[e]indol-3-ium.

Molecular Properties

• Compound Name: 1-(3-chloroprop-2-enyl)-1,3-dimethyl-2-(2-thiophen-2-ylethenyl)benzo[e]indol-3-ium
• PubChem CID: 74437754
• Molecular Formula: C23H21ClNS+
• Molecular Weight: 378.95 g/mol
• Exact Mass: 378.11
• IUPAC Name: 1-(3-chloroprop-2-enyl)-1,3-dimethyl-2-(2-thiophen-2-ylethenyl)benzo[e]indol-3-ium
• SMILES: C[N+]1=C(C=Cc2cccs2)C(C)(CC=CCl)c2c1ccc1ccccc21
• InChI: InChI=1S/C23H21ClNS/c1-23(14-6-15-24)21(13-11-18-8-5-16-26-18)25(2)20-12-10-17-7-3-4-9-19(17)22(20)23/h3-13,15-16H,14H2,1-2H3/q+1
• InChIKey: JONWGZMXNUMVRI-UHFFFAOYSA-N
• XLogP: 6.74
• TPSA: 3.01 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 4
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	378.95
LogP ≤ 5	6.74
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloroprop-2-enyl)-1,3-dimethyl-2-(2-thiophen-2-ylethenyl)benzo[e]indol-3-ium?

The IUPAC name of 1-(3-chloroprop-2-enyl)-1,3-dimethyl-2-(2-thiophen-2-ylethenyl)benzo[e]indol-3-ium (CID 74437754) is 1-(3-chloroprop-2-enyl)-1,3-dimethyl-2-(2-thiophen-2-ylethenyl)benzo[e]indol-3-ium.

What is the SMILES notation for 1-(3-chloroprop-2-enyl)-1,3-dimethyl-2-(2-thiophen-2-ylethenyl)benzo[e]indol-3-ium?

The canonical SMILES for 1-(3-chloroprop-2-enyl)-1,3-dimethyl-2-(2-thiophen-2-ylethenyl)benzo[e]indol-3-ium is C[N+]1=C(C=Cc2cccs2)C(C)(CC=CCl)c2c1ccc1ccccc21.

What is the InChIKey of 1-(3-chloroprop-2-enyl)-1,3-dimethyl-2-(2-thiophen-2-ylethenyl)benzo[e]indol-3-ium?

The InChIKey is JONWGZMXNUMVRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClNS/c1-23(14-6-15-24)21(13-11-18-8-5-16-26-18)25(2)20-12-10-17-7-3-4-9-19(17)22(20)23/h3-13,15-16H,14H2,1-2H3/q+1.

What are the key properties of 1-(3-chloroprop-2-enyl)-1,3-dimethyl-2-(2-thiophen-2-ylethenyl)benzo[e]indol-3-ium?

1-(3-chloroprop-2-enyl)-1,3-dimethyl-2-(2-thiophen-2-ylethenyl)benzo[e]indol-3-ium has a molecular weight of 378.95 g/mol, XLogP of 6.74, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3-chloroprop-2-enyl)-1,3-dimethyl-2-(2-thiophen-2-ylethenyl)benzo[e]indol-3-ium is sourced from PubChem (CID 74437754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).