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

C25H24ClN3O4S — CID 90083384

IUPAC3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-N-pyridin-4-ylsulfonyl-1H-indole-2-carboxamide
SMILESCc1cc(OCCCc2c(C(=O)NS(=O)(=O)c3ccncc3)[nH]c3ccccc23)cc(C)c1Cl
InChIInChI=1S/C25H24ClN3O4S/c1-16-14-18(15-17(2)23(16)26)33-13-5-7-21-20-6-3-4-8-22(20)28-24(21)25(30)29-34(31,32)19-9-11-27-12-10-19/h3-4,6,8-12,14-15,28H,5,7,13H2,1-2H3,(H,29,30)
InChIKeyJTLPBIUYANETOW-UHFFFAOYSA-N
MW498.00 g/mol
LogP4.96
Rot. Bonds8

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

3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-N-pyridin-4-ylsulfonyl-1H-indole-2-carboxamide (PubChem CID 90083384) has the molecular formula C25H24ClN3O4S and a molecular weight of 498.00 g/mol. Its IUPAC name is 3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-N-pyridin-4-ylsulfonyl-1H-indole-2-carboxamide.

Molecular Properties

Compound Name3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-N-pyridin-4-ylsulfonyl-1H-indole-2-carboxamide
PubChem CID90083384
Molecular FormulaC25H24ClN3O4S
Molecular Weight498.00 g/mol
Exact Mass497.12
IUPAC Name3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-N-pyridin-4-ylsulfonyl-1H-indole-2-carboxamide
SMILESCc1cc(OCCCc2c(C(=O)NS(=O)(=O)c3ccncc3)[nH]c3ccccc23)cc(C)c1Cl
InChIInChI=1S/C25H24ClN3O4S/c1-16-14-18(15-17(2)23(16)26)33-13-5-7-21-20-6-3-4-8-22(20)28-24(21)25(30)29-34(31,32)19-9-11-27-12-10-19/h3-4,6,8-12,14-15,28H,5,7,13H2,1-2H3,(H,29,30)
InChIKeyJTLPBIUYANETOW-UHFFFAOYSA-N
XLogP4.96
TPSA101.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.00
LogP ≤ 54.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-pyridin-4-ylsulfonyl-1H-indole-2-carboxamide?
The IUPAC name of 3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-N-pyridin-4-ylsulfonyl-1H-indole-2-carboxamide (CID 90083384) is 3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-N-pyridin-4-ylsulfonyl-1H-indole-2-carboxamide.
What is the SMILES notation for 3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-N-pyridin-4-ylsulfonyl-1H-indole-2-carboxamide?
The canonical SMILES for 3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-N-pyridin-4-ylsulfonyl-1H-indole-2-carboxamide is Cc1cc(OCCCc2c(C(=O)NS(=O)(=O)c3ccncc3)[nH]c3ccccc23)cc(C)c1Cl.
What is the InChIKey of 3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-N-pyridin-4-ylsulfonyl-1H-indole-2-carboxamide?
The InChIKey is JTLPBIUYANETOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24ClN3O4S/c1-16-14-18(15-17(2)23(16)26)33-13-5-7-21-20-6-3-4-8-22(20)28-24(21)25(30)29-34(31,32)19-9-11-27-12-10-19/h3-4,6,8-12,14-15,28H,5,7,13H2,1-2H3,(H,29,30).
What are the key properties of 3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-N-pyridin-4-ylsulfonyl-1H-indole-2-carboxamide?
3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-N-pyridin-4-ylsulfonyl-1H-indole-2-carboxamide has a molecular weight of 498.00 g/mol, XLogP of 4.96, 8 rotatable bonds, 2 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-pyridin-4-ylsulfonyl-1H-indole-2-carboxamide is sourced from PubChem (CID 90083384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).