N-(benzenesulfonyl)-4-[(E)-3-[1-(1,3-benzodioxol-5-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-oxoprop-1-enyl]benzamide

C34H27N3O6S — CID 15887803

About N-(benzenesulfonyl)-4-[(E)-3-[1-(1,3-benzodioxol-5-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-oxoprop-1-enyl]benzamide

N-(benzenesulfonyl)-4-[(E)-3-[1-(1,3-benzodioxol-5-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-oxoprop-1-enyl]benzamide (PubChem CID 15887803) has the molecular formula C34H27N3O6S and a molecular weight of 605.67 g/mol. Its IUPAC name is N-(benzenesulfonyl)-4-[(E)-3-[1-(1,3-benzodioxol-5-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-oxoprop-1-enyl]benzamide.

Molecular Properties

• Compound Name: N-(benzenesulfonyl)-4-[(E)-3-[1-(1,3-benzodioxol-5-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-oxoprop-1-enyl]benzamide
• PubChem CID: 15887803
• Molecular Formula: C34H27N3O6S
• Molecular Weight: 605.67 g/mol
• Exact Mass: 605.16
• IUPAC Name: N-(benzenesulfonyl)-4-[(E)-3-[1-(1,3-benzodioxol-5-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-oxoprop-1-enyl]benzamide
• SMILES: O=C(NS(=O)(=O)c1ccccc1)c1ccc(/C=C/C(=O)N2CCc3c([nH]c4ccccc34)C2c2ccc3c(c2)OCO3)cc1
• InChI: InChI=1S/C34H27N3O6S/c38-31(17-12-22-10-13-23(14-11-22)34(39)36-44(40,41)25-6-2-1-3-7-25)37-19-18-27-26-8-4-5-9-28(26)35-32(27)33(37)24-15-16-29-30(20-24)43-21-42-29/h1-17,20,33,35H,18-19,21H2,(H,36,39)/b17-12+
• InChIKey: ZAAWMJWDZUQEIS-SFQUDFHCSA-N
• XLogP: 5.20
• TPSA: 117.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	605.67
LogP ≤ 5	5.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(benzenesulfonyl)-4-[(E)-3-[1-(1,3-benzodioxol-5-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-oxoprop-1-enyl]benzamide?

The IUPAC name of N-(benzenesulfonyl)-4-[(E)-3-[1-(1,3-benzodioxol-5-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-oxoprop-1-enyl]benzamide (CID 15887803) is N-(benzenesulfonyl)-4-[(E)-3-[1-(1,3-benzodioxol-5-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-oxoprop-1-enyl]benzamide.

What is the SMILES notation for N-(benzenesulfonyl)-4-[(E)-3-[1-(1,3-benzodioxol-5-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-oxoprop-1-enyl]benzamide?

The canonical SMILES for N-(benzenesulfonyl)-4-[(E)-3-[1-(1,3-benzodioxol-5-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-oxoprop-1-enyl]benzamide is O=C(NS(=O)(=O)c1ccccc1)c1ccc(/C=C/C(=O)N2CCc3c([nH]c4ccccc34)C2c2ccc3c(c2)OCO3)cc1.

What is the InChIKey of N-(benzenesulfonyl)-4-[(E)-3-[1-(1,3-benzodioxol-5-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-oxoprop-1-enyl]benzamide?

The InChIKey is ZAAWMJWDZUQEIS-SFQUDFHCSA-N. The full InChI is InChI=1S/C34H27N3O6S/c38-31(17-12-22-10-13-23(14-11-22)34(39)36-44(40,41)25-6-2-1-3-7-25)37-19-18-27-26-8-4-5-9-28(26)35-32(27)33(37)24-15-16-29-30(20-24)43-21-42-29/h1-17,20,33,35H,18-19,21H2,(H,36,39)/b17-12+.

What are the key properties of N-(benzenesulfonyl)-4-[(E)-3-[1-(1,3-benzodioxol-5-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-oxoprop-1-enyl]benzamide?

N-(benzenesulfonyl)-4-[(E)-3-[1-(1,3-benzodioxol-5-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-oxoprop-1-enyl]benzamide has a molecular weight of 605.67 g/mol, XLogP of 5.20, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(benzenesulfonyl)-4-[(E)-3-[1-(1,3-benzodioxol-5-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-oxoprop-1-enyl]benzamide is sourced from PubChem (CID 15887803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).