4-[(E)-3-[2,4-dimethoxy-5-(1-methylindol-2-yl)phenyl]prop-2-enoyl]-N-(pyridin-3-ylmethyl)benzenesulfonamide

C32H29N3O5S — CID 11421699

About 4-[(E)-3-[2,4-dimethoxy-5-(1-methylindol-2-yl)phenyl]prop-2-enoyl]-N-(pyridin-3-ylmethyl)benzenesulfonamide

4-[(E)-3-[2,4-dimethoxy-5-(1-methylindol-2-yl)phenyl]prop-2-enoyl]-N-(pyridin-3-ylmethyl)benzenesulfonamide (PubChem CID 11421699) has the molecular formula C32H29N3O5S and a molecular weight of 567.67 g/mol. Its IUPAC name is 4-[(E)-3-[2,4-dimethoxy-5-(1-methylindol-2-yl)phenyl]prop-2-enoyl]-N-(pyridin-3-ylmethyl)benzenesulfonamide.

Molecular Properties

• Compound Name: 4-[(E)-3-[2,4-dimethoxy-5-(1-methylindol-2-yl)phenyl]prop-2-enoyl]-N-(pyridin-3-ylmethyl)benzenesulfonamide
• PubChem CID: 11421699
• Molecular Formula: C32H29N3O5S
• Molecular Weight: 567.67 g/mol
• Exact Mass: 567.18
• IUPAC Name: 4-[(E)-3-[2,4-dimethoxy-5-(1-methylindol-2-yl)phenyl]prop-2-enoyl]-N-(pyridin-3-ylmethyl)benzenesulfonamide
• SMILES: COc1cc(OC)c(-c2cc3ccccc3n2C)cc1/C=C/C(=O)c1ccc(S(=O)(=O)NCc2cccnc2)cc1
• InChI: InChI=1S/C32H29N3O5S/c1-35-28-9-5-4-8-24(28)18-29(35)27-17-25(31(39-2)19-32(27)40-3)12-15-30(36)23-10-13-26(14-11-23)41(37,38)34-21-22-7-6-16-33-20-22/h4-20,34H,21H2,1-3H3/b15-12+
• InChIKey: MJZOJSAZGVEAAF-NTCAYCPXSA-N
• XLogP: 5.63
• TPSA: 99.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	567.67
LogP ≤ 5	5.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-3-[2,4-dimethoxy-5-(1-methylindol-2-yl)phenyl]prop-2-enoyl]-N-(pyridin-3-ylmethyl)benzenesulfonamide?

The IUPAC name of 4-[(E)-3-[2,4-dimethoxy-5-(1-methylindol-2-yl)phenyl]prop-2-enoyl]-N-(pyridin-3-ylmethyl)benzenesulfonamide (CID 11421699) is 4-[(E)-3-[2,4-dimethoxy-5-(1-methylindol-2-yl)phenyl]prop-2-enoyl]-N-(pyridin-3-ylmethyl)benzenesulfonamide.

What is the SMILES notation for 4-[(E)-3-[2,4-dimethoxy-5-(1-methylindol-2-yl)phenyl]prop-2-enoyl]-N-(pyridin-3-ylmethyl)benzenesulfonamide?

The canonical SMILES for 4-[(E)-3-[2,4-dimethoxy-5-(1-methylindol-2-yl)phenyl]prop-2-enoyl]-N-(pyridin-3-ylmethyl)benzenesulfonamide is COc1cc(OC)c(-c2cc3ccccc3n2C)cc1/C=C/C(=O)c1ccc(S(=O)(=O)NCc2cccnc2)cc1.

What is the InChIKey of 4-[(E)-3-[2,4-dimethoxy-5-(1-methylindol-2-yl)phenyl]prop-2-enoyl]-N-(pyridin-3-ylmethyl)benzenesulfonamide?

The InChIKey is MJZOJSAZGVEAAF-NTCAYCPXSA-N. The full InChI is InChI=1S/C32H29N3O5S/c1-35-28-9-5-4-8-24(28)18-29(35)27-17-25(31(39-2)19-32(27)40-3)12-15-30(36)23-10-13-26(14-11-23)41(37,38)34-21-22-7-6-16-33-20-22/h4-20,34H,21H2,1-3H3/b15-12+.

What are the key properties of 4-[(E)-3-[2,4-dimethoxy-5-(1-methylindol-2-yl)phenyl]prop-2-enoyl]-N-(pyridin-3-ylmethyl)benzenesulfonamide?

4-[(E)-3-[2,4-dimethoxy-5-(1-methylindol-2-yl)phenyl]prop-2-enoyl]-N-(pyridin-3-ylmethyl)benzenesulfonamide has a molecular weight of 567.67 g/mol, XLogP of 5.63, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(E)-3-[2,4-dimethoxy-5-(1-methylindol-2-yl)phenyl]prop-2-enoyl]-N-(pyridin-3-ylmethyl)benzenesulfonamide is sourced from PubChem (CID 11421699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).