(5Z)-8-(benzenesulfonyl)-3-[(2Z)-2-(iodomethylidene)butyl]-1,2,4,7-tetrahydroazonino[5,4-b]indole

C25H27IN2O2S — CID 53235762

IUPAC(5Z)-8-(benzenesulfonyl)-3-[(2Z)-2-(iodomethylidene)butyl]-1,2,4,7-tetrahydroazonino[5,4-b]indole
SMILESCC/C(=C/I)CN1C/C=C\Cc2c(c3ccccc3n2S(=O)(=O)c2ccccc2)CC1
InChIInChI=1S/C25H27IN2O2S/c1-2-20(18-26)19-27-16-9-8-14-25-23(15-17-27)22-12-6-7-13-24(22)28(25)31(29,30)21-10-4-3-5-11-21/h3-13,18H,2,14-17,19H2,1H3/b9-8-,20-18-
InChIKeyIXWARPDGNYSSID-AOUOVFQDSA-N
MW546.47 g/mol
LogP5.56
Rot. Bonds5

About (5Z)-8-(benzenesulfonyl)-3-[(2Z)-2-(iodomethylidene)butyl]-1,2,4,7-tetrahydroazonino[5,4-b]indole

(5Z)-8-(benzenesulfonyl)-3-[(2Z)-2-(iodomethylidene)butyl]-1,2,4,7-tetrahydroazonino[5,4-b]indole (PubChem CID 53235762) has the molecular formula C25H27IN2O2S and a molecular weight of 546.47 g/mol. Its IUPAC name is (5Z)-8-(benzenesulfonyl)-3-[(2Z)-2-(iodomethylidene)butyl]-1,2,4,7-tetrahydroazonino[5,4-b]indole.

Molecular Properties

Compound Name(5Z)-8-(benzenesulfonyl)-3-[(2Z)-2-(iodomethylidene)butyl]-1,2,4,7-tetrahydroazonino[5,4-b]indole
PubChem CID53235762
Molecular FormulaC25H27IN2O2S
Molecular Weight546.47 g/mol
Exact Mass546.08
IUPAC Name(5Z)-8-(benzenesulfonyl)-3-[(2Z)-2-(iodomethylidene)butyl]-1,2,4,7-tetrahydroazonino[5,4-b]indole
SMILESCC/C(=C/I)CN1C/C=C\Cc2c(c3ccccc3n2S(=O)(=O)c2ccccc2)CC1
InChIInChI=1S/C25H27IN2O2S/c1-2-20(18-26)19-27-16-9-8-14-25-23(15-17-27)22-12-6-7-13-24(22)28(25)31(29,30)21-10-4-3-5-11-21/h3-13,18H,2,14-17,19H2,1H3/b9-8-,20-18-
InChIKeyIXWARPDGNYSSID-AOUOVFQDSA-N
XLogP5.56
TPSA42.31 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.47
LogP ≤ 55.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (5Z)-8-(benzenesulfonyl)-3-[(2Z)-2-(iodomethylidene)butyl]-1,2,4,7-tetrahydroazonino[5,4-b]indole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (5Z)-8-(benzenesulfonyl)-3-[(2Z)-2-(iodomethylidene)butyl]-1,2,4,7-tetrahydroazonino[5,4-b]indole?
The IUPAC name of (5Z)-8-(benzenesulfonyl)-3-[(2Z)-2-(iodomethylidene)butyl]-1,2,4,7-tetrahydroazonino[5,4-b]indole (CID 53235762) is (5Z)-8-(benzenesulfonyl)-3-[(2Z)-2-(iodomethylidene)butyl]-1,2,4,7-tetrahydroazonino[5,4-b]indole.
What is the SMILES notation for (5Z)-8-(benzenesulfonyl)-3-[(2Z)-2-(iodomethylidene)butyl]-1,2,4,7-tetrahydroazonino[5,4-b]indole?
The canonical SMILES for (5Z)-8-(benzenesulfonyl)-3-[(2Z)-2-(iodomethylidene)butyl]-1,2,4,7-tetrahydroazonino[5,4-b]indole is CC/C(=C/I)CN1C/C=C\Cc2c(c3ccccc3n2S(=O)(=O)c2ccccc2)CC1.
What is the InChIKey of (5Z)-8-(benzenesulfonyl)-3-[(2Z)-2-(iodomethylidene)butyl]-1,2,4,7-tetrahydroazonino[5,4-b]indole?
The InChIKey is IXWARPDGNYSSID-AOUOVFQDSA-N. The full InChI is InChI=1S/C25H27IN2O2S/c1-2-20(18-26)19-27-16-9-8-14-25-23(15-17-27)22-12-6-7-13-24(22)28(25)31(29,30)21-10-4-3-5-11-21/h3-13,18H,2,14-17,19H2,1H3/b9-8-,20-18-.
What are the key properties of (5Z)-8-(benzenesulfonyl)-3-[(2Z)-2-(iodomethylidene)butyl]-1,2,4,7-tetrahydroazonino[5,4-b]indole?
(5Z)-8-(benzenesulfonyl)-3-[(2Z)-2-(iodomethylidene)butyl]-1,2,4,7-tetrahydroazonino[5,4-b]indole has a molecular weight of 546.47 g/mol, XLogP of 5.56, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-8-(benzenesulfonyl)-3-[(2Z)-2-(iodomethylidene)butyl]-1,2,4,7-tetrahydroazonino[5,4-b]indole is sourced from PubChem (CID 53235762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).