3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-N-[2-[[2-(1H-indol-3-yl)acetyl]amino]ethylsulfonyl]-1H-indole-2-carboxamide

C32H33ClN4O5S — CID 90082781

About 3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-N-[2-[[2-(1H-indol-3-yl)acetyl]amino]ethylsulfonyl]-1H-indole-2-carboxamide

3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-N-[2-[[2-(1H-indol-3-yl)acetyl]amino]ethylsulfonyl]-1H-indole-2-carboxamide (PubChem CID 90082781) has the molecular formula C32H33ClN4O5S and a molecular weight of 621.16 g/mol. Its IUPAC name is 3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-N-[2-[[2-(1H-indol-3-yl)acetyl]amino]ethylsulfonyl]-1H-indole-2-carboxamide.

Molecular Properties

• Compound Name: 3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-N-[2-[[2-(1H-indol-3-yl)acetyl]amino]ethylsulfonyl]-1H-indole-2-carboxamide
• PubChem CID: 90082781
• Molecular Formula: C32H33ClN4O5S
• Molecular Weight: 621.16 g/mol
• Exact Mass: 620.19
• IUPAC Name: 3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-N-[2-[[2-(1H-indol-3-yl)acetyl]amino]ethylsulfonyl]-1H-indole-2-carboxamide
• SMILES: Cc1cc(OCCCc2c(C(=O)NS(=O)(=O)CCNC(=O)Cc3c[nH]c4ccccc34)[nH]c3ccccc23)cc(C)c1Cl
• InChI: InChI=1S/C32H33ClN4O5S/c1-20-16-23(17-21(2)30(20)33)42-14-7-10-26-25-9-4-6-12-28(25)36-31(26)32(39)37-43(40,41)15-13-34-29(38)18-22-19-35-27-11-5-3-8-24(22)27/h3-6,8-9,11-12,16-17,19,35-36H,7,10,13-15,18H2,1-2H3,(H,34,38)(H,37,39)
• InChIKey: ADAUAVYLNNVRIR-UHFFFAOYSA-N
• XLogP: 5.35
• TPSA: 133.15 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	621.16
LogP ≤ 5	5.35
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-N-[2-[[2-(1H-indol-3-yl)acetyl]amino]ethylsulfonyl]-1H-indole-2-carboxamide?

The IUPAC name of 3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-N-[2-[[2-(1H-indol-3-yl)acetyl]amino]ethylsulfonyl]-1H-indole-2-carboxamide (CID 90082781) is 3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-N-[2-[[2-(1H-indol-3-yl)acetyl]amino]ethylsulfonyl]-1H-indole-2-carboxamide.

What is the SMILES notation for 3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-N-[2-[[2-(1H-indol-3-yl)acetyl]amino]ethylsulfonyl]-1H-indole-2-carboxamide?

The canonical SMILES for 3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-N-[2-[[2-(1H-indol-3-yl)acetyl]amino]ethylsulfonyl]-1H-indole-2-carboxamide is Cc1cc(OCCCc2c(C(=O)NS(=O)(=O)CCNC(=O)Cc3c[nH]c4ccccc34)[nH]c3ccccc23)cc(C)c1Cl.

What is the InChIKey of 3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-N-[2-[[2-(1H-indol-3-yl)acetyl]amino]ethylsulfonyl]-1H-indole-2-carboxamide?

The InChIKey is ADAUAVYLNNVRIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33ClN4O5S/c1-20-16-23(17-21(2)30(20)33)42-14-7-10-26-25-9-4-6-12-28(25)36-31(26)32(39)37-43(40,41)15-13-34-29(38)18-22-19-35-27-11-5-3-8-24(22)27/h3-6,8-9,11-12,16-17,19,35-36H,7,10,13-15,18H2,1-2H3,(H,34,38)(H,37,39).

What are the key properties of 3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-N-[2-[[2-(1H-indol-3-yl)acetyl]amino]ethylsulfonyl]-1H-indole-2-carboxamide?

3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-N-[2-[[2-(1H-indol-3-yl)acetyl]amino]ethylsulfonyl]-1H-indole-2-carboxamide has a molecular weight of 621.16 g/mol, XLogP of 5.35, 12 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-N-[2-[[2-(1H-indol-3-yl)acetyl]amino]ethylsulfonyl]-1H-indole-2-carboxamide is sourced from PubChem (CID 90082781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).