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

C26H25ClN2O4S — CID 90083030

IUPACN-(benzenesulfonyl)-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1H-indole-2-carboxamide
SMILESCc1cc(OCCCc2c(C(=O)NS(=O)(=O)c3ccccc3)[nH]c3ccccc23)cc(C)c1Cl
InChIInChI=1S/C26H25ClN2O4S/c1-17-15-19(16-18(2)24(17)27)33-14-8-12-22-21-11-6-7-13-23(21)28-25(22)26(30)29-34(31,32)20-9-4-3-5-10-20/h3-7,9-11,13,15-16,28H,8,12,14H2,1-2H3,(H,29,30)
InChIKeySMGRUAFEHILHHU-UHFFFAOYSA-N
MW497.02 g/mol
LogP5.57
Rot. Bonds8

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

N-(benzenesulfonyl)-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1H-indole-2-carboxamide (PubChem CID 90083030) has the molecular formula C26H25ClN2O4S and a molecular weight of 497.02 g/mol. Its IUPAC name is N-(benzenesulfonyl)-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1H-indole-2-carboxamide.

Molecular Properties

Compound NameN-(benzenesulfonyl)-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1H-indole-2-carboxamide
PubChem CID90083030
Molecular FormulaC26H25ClN2O4S
Molecular Weight497.02 g/mol
Exact Mass496.12
IUPAC NameN-(benzenesulfonyl)-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1H-indole-2-carboxamide
SMILESCc1cc(OCCCc2c(C(=O)NS(=O)(=O)c3ccccc3)[nH]c3ccccc23)cc(C)c1Cl
InChIInChI=1S/C26H25ClN2O4S/c1-17-15-19(16-18(2)24(17)27)33-14-8-12-22-21-11-6-7-13-23(21)28-25(22)26(30)29-34(31,32)20-9-4-3-5-10-20/h3-7,9-11,13,15-16,28H,8,12,14H2,1-2H3,(H,29,30)
InChIKeySMGRUAFEHILHHU-UHFFFAOYSA-N
XLogP5.57
TPSA88.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.02
LogP ≤ 55.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 N-(benzenesulfonyl)-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1H-indole-2-carboxamide?
The IUPAC name of N-(benzenesulfonyl)-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1H-indole-2-carboxamide (CID 90083030) is N-(benzenesulfonyl)-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1H-indole-2-carboxamide.
What is the SMILES notation for N-(benzenesulfonyl)-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1H-indole-2-carboxamide?
The canonical SMILES for N-(benzenesulfonyl)-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1H-indole-2-carboxamide is Cc1cc(OCCCc2c(C(=O)NS(=O)(=O)c3ccccc3)[nH]c3ccccc23)cc(C)c1Cl.
What is the InChIKey of N-(benzenesulfonyl)-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1H-indole-2-carboxamide?
The InChIKey is SMGRUAFEHILHHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25ClN2O4S/c1-17-15-19(16-18(2)24(17)27)33-14-8-12-22-21-11-6-7-13-23(21)28-25(22)26(30)29-34(31,32)20-9-4-3-5-10-20/h3-7,9-11,13,15-16,28H,8,12,14H2,1-2H3,(H,29,30).
What are the key properties of N-(benzenesulfonyl)-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1H-indole-2-carboxamide?
N-(benzenesulfonyl)-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1H-indole-2-carboxamide has a molecular weight of 497.02 g/mol, XLogP of 5.57, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(benzenesulfonyl)-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1H-indole-2-carboxamide is sourced from PubChem (CID 90083030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).