3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-N-[2-(cyclohexylcarbamoylamino)ethylsulfonyl]-1H-indole-2-carboxamide

C29H37ClN4O5S — CID 90082783

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

3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-N-[2-(cyclohexylcarbamoylamino)ethylsulfonyl]-1H-indole-2-carboxamide (PubChem CID 90082783) has the molecular formula C29H37ClN4O5S and a molecular weight of 589.16 g/mol. Its IUPAC name is 3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-N-[2-(cyclohexylcarbamoylamino)ethylsulfonyl]-1H-indole-2-carboxamide.

Molecular Properties

• Compound Name: 3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-N-[2-(cyclohexylcarbamoylamino)ethylsulfonyl]-1H-indole-2-carboxamide
• PubChem CID: 90082783
• Molecular Formula: C29H37ClN4O5S
• Molecular Weight: 589.16 g/mol
• Exact Mass: 588.22
• IUPAC Name: 3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-N-[2-(cyclohexylcarbamoylamino)ethylsulfonyl]-1H-indole-2-carboxamide
• SMILES: Cc1cc(OCCCc2c(C(=O)NS(=O)(=O)CCNC(=O)NC3CCCCC3)[nH]c3ccccc23)cc(C)c1Cl
• InChI: InChI=1S/C29H37ClN4O5S/c1-19-17-22(18-20(2)26(19)30)39-15-8-12-24-23-11-6-7-13-25(23)33-27(24)28(35)34-40(37,38)16-14-31-29(36)32-21-9-4-3-5-10-21/h6-7,11,13,17-18,21,33H,3-5,8-10,12,14-16H2,1-2H3,(H,34,35)(H2,31,32,36)
• InChIKey: VXQKGHVJAJGDHP-UHFFFAOYSA-N
• XLogP: 5.14
• TPSA: 129.39 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	589.16
LogP ≤ 5	5.14
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-(cyclohexylcarbamoylamino)ethylsulfonyl]-1H-indole-2-carboxamide?

The IUPAC name of 3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-N-[2-(cyclohexylcarbamoylamino)ethylsulfonyl]-1H-indole-2-carboxamide (CID 90082783) is 3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-N-[2-(cyclohexylcarbamoylamino)ethylsulfonyl]-1H-indole-2-carboxamide.

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

The canonical SMILES for 3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-N-[2-(cyclohexylcarbamoylamino)ethylsulfonyl]-1H-indole-2-carboxamide is Cc1cc(OCCCc2c(C(=O)NS(=O)(=O)CCNC(=O)NC3CCCCC3)[nH]c3ccccc23)cc(C)c1Cl.

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

The InChIKey is VXQKGHVJAJGDHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37ClN4O5S/c1-19-17-22(18-20(2)26(19)30)39-15-8-12-24-23-11-6-7-13-25(23)33-27(24)28(35)34-40(37,38)16-14-31-29(36)32-21-9-4-3-5-10-21/h6-7,11,13,17-18,21,33H,3-5,8-10,12,14-16H2,1-2H3,(H,34,35)(H2,31,32,36).

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

3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-N-[2-(cyclohexylcarbamoylamino)ethylsulfonyl]-1H-indole-2-carboxamide has a molecular weight of 589.16 g/mol, XLogP of 5.14, 11 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-(cyclohexylcarbamoylamino)ethylsulfonyl]-1H-indole-2-carboxamide is sourced from PubChem (CID 90082783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).