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

C28H36ClN3O6S2 — CID 90082933

IUPAC3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-N-[2-(cyclohexylsulfonylamino)ethylsulfonyl]-1H-indole-2-carboxamide
SMILESCc1cc(OCCCc2c(C(=O)NS(=O)(=O)CCNS(=O)(=O)C3CCCCC3)[nH]c3ccccc23)cc(C)c1Cl
InChIInChI=1S/C28H36ClN3O6S2/c1-19-17-21(18-20(2)26(19)29)38-15-8-12-24-23-11-6-7-13-25(23)31-27(24)28(33)32-39(34,35)16-14-30-40(36,37)22-9-4-3-5-10-22/h6-7,11,13,17-18,22,30-31H,3-5,8-10,12,14-16H2,1-2H3,(H,32,33)
InChIKeyYQRMKSWXESHNSY-UHFFFAOYSA-N
MW610.20 g/mol
LogP4.76
Rot. Bonds12

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

3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-N-[2-(cyclohexylsulfonylamino)ethylsulfonyl]-1H-indole-2-carboxamide (PubChem CID 90082933) has the molecular formula C28H36ClN3O6S2 and a molecular weight of 610.20 g/mol. Its IUPAC name is 3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-N-[2-(cyclohexylsulfonylamino)ethylsulfonyl]-1H-indole-2-carboxamide.

Molecular Properties

Compound Name3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-N-[2-(cyclohexylsulfonylamino)ethylsulfonyl]-1H-indole-2-carboxamide
PubChem CID90082933
Molecular FormulaC28H36ClN3O6S2
Molecular Weight610.20 g/mol
Exact Mass609.17
IUPAC Name3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-N-[2-(cyclohexylsulfonylamino)ethylsulfonyl]-1H-indole-2-carboxamide
SMILESCc1cc(OCCCc2c(C(=O)NS(=O)(=O)CCNS(=O)(=O)C3CCCCC3)[nH]c3ccccc23)cc(C)c1Cl
InChIInChI=1S/C28H36ClN3O6S2/c1-19-17-21(18-20(2)26(19)29)38-15-8-12-24-23-11-6-7-13-25(23)31-27(24)28(33)32-39(34,35)16-14-30-40(36,37)22-9-4-3-5-10-22/h6-7,11,13,17-18,22,30-31H,3-5,8-10,12,14-16H2,1-2H3,(H,32,33)
InChIKeyYQRMKSWXESHNSY-UHFFFAOYSA-N
XLogP4.76
TPSA134.43 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500610.20
LogP ≤ 54.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-N-[2-(cyclohexylsulfonylamino)ethylsulfonyl]-1H-indole-2-carboxamide?
The IUPAC name of 3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-N-[2-(cyclohexylsulfonylamino)ethylsulfonyl]-1H-indole-2-carboxamide (CID 90082933) is 3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-N-[2-(cyclohexylsulfonylamino)ethylsulfonyl]-1H-indole-2-carboxamide.
What is the SMILES notation for 3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-N-[2-(cyclohexylsulfonylamino)ethylsulfonyl]-1H-indole-2-carboxamide?
The canonical SMILES for 3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-N-[2-(cyclohexylsulfonylamino)ethylsulfonyl]-1H-indole-2-carboxamide is Cc1cc(OCCCc2c(C(=O)NS(=O)(=O)CCNS(=O)(=O)C3CCCCC3)[nH]c3ccccc23)cc(C)c1Cl.
What is the InChIKey of 3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-N-[2-(cyclohexylsulfonylamino)ethylsulfonyl]-1H-indole-2-carboxamide?
The InChIKey is YQRMKSWXESHNSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36ClN3O6S2/c1-19-17-21(18-20(2)26(19)29)38-15-8-12-24-23-11-6-7-13-25(23)31-27(24)28(33)32-39(34,35)16-14-30-40(36,37)22-9-4-3-5-10-22/h6-7,11,13,17-18,22,30-31H,3-5,8-10,12,14-16H2,1-2H3,(H,32,33).
What are the key properties of 3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-N-[2-(cyclohexylsulfonylamino)ethylsulfonyl]-1H-indole-2-carboxamide?
3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-N-[2-(cyclohexylsulfonylamino)ethylsulfonyl]-1H-indole-2-carboxamide has a molecular weight of 610.20 g/mol, XLogP of 4.76, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-N-[2-(cyclohexylsulfonylamino)ethylsulfonyl]-1H-indole-2-carboxamide is sourced from PubChem (CID 90082933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).