2-[[3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indole-2-carbonyl]sulfamoyl]ethyl carbamate

C29H34ClN5O6S — CID 175590098

About 2-[[3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indole-2-carbonyl]sulfamoyl]ethyl carbamate

2-[[3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indole-2-carbonyl]sulfamoyl]ethyl carbamate (PubChem CID 175590098) has the molecular formula C29H34ClN5O6S and a molecular weight of 616.14 g/mol. Its IUPAC name is 2-[[3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indole-2-carbonyl]sulfamoyl]ethyl carbamate.

Molecular Properties

• Compound Name: 2-[[3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indole-2-carbonyl]sulfamoyl]ethyl carbamate
• PubChem CID: 175590098
• Molecular Formula: C29H34ClN5O6S
• Molecular Weight: 616.14 g/mol
• Exact Mass: 615.19
• IUPAC Name: 2-[[3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indole-2-carbonyl]sulfamoyl]ethyl carbamate
• SMILES: Cc1cc(OCCCc2c(C(=O)NS(=O)(=O)CCOC(N)=O)[nH]c3c(-c4c(C)nn(C)c4C)cccc23)cc(C)c1Cl
• InChI: InChI=1S/C29H34ClN5O6S/c1-16-14-20(15-17(2)25(16)30)40-11-7-10-22-21-8-6-9-23(24-18(3)33-35(5)19(24)4)26(21)32-27(22)28(36)34-42(38,39)13-12-41-29(31)37/h6,8-9,14-15,32H,7,10-13H2,1-5H3,(H2,31,37)(H,34,36)
• InChIKey: QEJJBYOTOWQMEY-UHFFFAOYSA-N
• XLogP: 4.62
• TPSA: 158.40 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	616.14
LogP ≤ 5	4.62
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

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 2-[[3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indole-2-carbonyl]sulfamoyl]ethyl carbamate?

The IUPAC name of 2-[[3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indole-2-carbonyl]sulfamoyl]ethyl carbamate (CID 175590098) is 2-[[3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indole-2-carbonyl]sulfamoyl]ethyl carbamate.

What is the SMILES notation for 2-[[3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indole-2-carbonyl]sulfamoyl]ethyl carbamate?

The canonical SMILES for 2-[[3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indole-2-carbonyl]sulfamoyl]ethyl carbamate is Cc1cc(OCCCc2c(C(=O)NS(=O)(=O)CCOC(N)=O)[nH]c3c(-c4c(C)nn(C)c4C)cccc23)cc(C)c1Cl.

What is the InChIKey of 2-[[3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indole-2-carbonyl]sulfamoyl]ethyl carbamate?

The InChIKey is QEJJBYOTOWQMEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34ClN5O6S/c1-16-14-20(15-17(2)25(16)30)40-11-7-10-22-21-8-6-9-23(24-18(3)33-35(5)19(24)4)26(21)32-27(22)28(36)34-42(38,39)13-12-41-29(31)37/h6,8-9,14-15,32H,7,10-13H2,1-5H3,(H2,31,37)(H,34,36).

What are the key properties of 2-[[3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indole-2-carbonyl]sulfamoyl]ethyl carbamate?

2-[[3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indole-2-carbonyl]sulfamoyl]ethyl carbamate has a molecular weight of 616.14 g/mol, XLogP of 4.62, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indole-2-carbonyl]sulfamoyl]ethyl carbamate is sourced from PubChem (CID 175590098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).