4-[(4E)-4-[(2E)-2-(3,3-dimethyl-1-propylindol-2-ylidene)ethylidene]-3-methyl-5-oxopyrazol-1-yl]-N-(2-ethyloctyl)benzenesulfonamide

C35H48N4O3S — CID 145162761

About 4-[(4E)-4-[(2E)-2-(3,3-dimethyl-1-propylindol-2-ylidene)ethylidene]-3-methyl-5-oxopyrazol-1-yl]-N-(2-ethyloctyl)benzenesulfonamide

4-[(4E)-4-[(2E)-2-(3,3-dimethyl-1-propylindol-2-ylidene)ethylidene]-3-methyl-5-oxopyrazol-1-yl]-N-(2-ethyloctyl)benzenesulfonamide (PubChem CID 145162761) has the molecular formula C35H48N4O3S and a molecular weight of 604.86 g/mol. Its IUPAC name is 4-[(4E)-4-[(2E)-2-(3,3-dimethyl-1-propylindol-2-ylidene)ethylidene]-3-methyl-5-oxopyrazol-1-yl]-N-(2-ethyloctyl)benzenesulfonamide.

Molecular Properties

• Compound Name: 4-[(4E)-4-[(2E)-2-(3,3-dimethyl-1-propylindol-2-ylidene)ethylidene]-3-methyl-5-oxopyrazol-1-yl]-N-(2-ethyloctyl)benzenesulfonamide
• PubChem CID: 145162761
• Molecular Formula: C35H48N4O3S
• Molecular Weight: 604.86 g/mol
• Exact Mass: 604.34
• IUPAC Name: 4-[(4E)-4-[(2E)-2-(3,3-dimethyl-1-propylindol-2-ylidene)ethylidene]-3-methyl-5-oxopyrazol-1-yl]-N-(2-ethyloctyl)benzenesulfonamide
• SMILES: CCCCCCC(CC)CNS(=O)(=O)c1ccc(N2N=C(C)/C(=C\C=C3\N(CCC)c4ccccc4C3(C)C)C2=O)cc1
• InChI: InChI=1S/C35H48N4O3S/c1-7-10-11-12-15-27(9-3)25-36-43(41,42)29-20-18-28(19-21-29)39-34(40)30(26(4)37-39)22-23-33-35(5,6)31-16-13-14-17-32(31)38(33)24-8-2/h13-14,16-23,27,36H,7-12,15,24-25H2,1-6H3/b30-22+,33-23+
• InChIKey: DRZLCSDIAUNBNV-PPCYMGOFSA-N
• XLogP: 7.70
• TPSA: 82.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 14
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	604.86
LogP ≤ 5	7.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_five_het_A(201)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[(4E)-4-[(2E)-2-(3,3-dimethyl-1-propylindol-2-ylidene)ethylidene]-3-methyl-5-oxopyrazol-1-yl]-N-(2-ethyloctyl)benzenesulfonamide?

The IUPAC name of 4-[(4E)-4-[(2E)-2-(3,3-dimethyl-1-propylindol-2-ylidene)ethylidene]-3-methyl-5-oxopyrazol-1-yl]-N-(2-ethyloctyl)benzenesulfonamide (CID 145162761) is 4-[(4E)-4-[(2E)-2-(3,3-dimethyl-1-propylindol-2-ylidene)ethylidene]-3-methyl-5-oxopyrazol-1-yl]-N-(2-ethyloctyl)benzenesulfonamide.

What is the SMILES notation for 4-[(4E)-4-[(2E)-2-(3,3-dimethyl-1-propylindol-2-ylidene)ethylidene]-3-methyl-5-oxopyrazol-1-yl]-N-(2-ethyloctyl)benzenesulfonamide?

The canonical SMILES for 4-[(4E)-4-[(2E)-2-(3,3-dimethyl-1-propylindol-2-ylidene)ethylidene]-3-methyl-5-oxopyrazol-1-yl]-N-(2-ethyloctyl)benzenesulfonamide is CCCCCCC(CC)CNS(=O)(=O)c1ccc(N2N=C(C)/C(=C\C=C3\N(CCC)c4ccccc4C3(C)C)C2=O)cc1.

What is the InChIKey of 4-[(4E)-4-[(2E)-2-(3,3-dimethyl-1-propylindol-2-ylidene)ethylidene]-3-methyl-5-oxopyrazol-1-yl]-N-(2-ethyloctyl)benzenesulfonamide?

The InChIKey is DRZLCSDIAUNBNV-PPCYMGOFSA-N. The full InChI is InChI=1S/C35H48N4O3S/c1-7-10-11-12-15-27(9-3)25-36-43(41,42)29-20-18-28(19-21-29)39-34(40)30(26(4)37-39)22-23-33-35(5,6)31-16-13-14-17-32(31)38(33)24-8-2/h13-14,16-23,27,36H,7-12,15,24-25H2,1-6H3/b30-22+,33-23+.

What are the key properties of 4-[(4E)-4-[(2E)-2-(3,3-dimethyl-1-propylindol-2-ylidene)ethylidene]-3-methyl-5-oxopyrazol-1-yl]-N-(2-ethyloctyl)benzenesulfonamide?

4-[(4E)-4-[(2E)-2-(3,3-dimethyl-1-propylindol-2-ylidene)ethylidene]-3-methyl-5-oxopyrazol-1-yl]-N-(2-ethyloctyl)benzenesulfonamide has a molecular weight of 604.86 g/mol, XLogP of 7.70, 14 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(4E)-4-[(2E)-2-(3,3-dimethyl-1-propylindol-2-ylidene)ethylidene]-3-methyl-5-oxopyrazol-1-yl]-N-(2-ethyloctyl)benzenesulfonamide is sourced from PubChem (CID 145162761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).