N-(benzenesulfonyl)-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-(4-methyl-3-pyridinyl)-1H-indole-2-carboxamide

C32H30ClN3O4S — CID 90083185

IUPACN-(benzenesulfonyl)-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-(4-methyl-3-pyridinyl)-1H-indole-2-carboxamide
SMILESCc1ccncc1-c1cccc2c(CCCOc3cc(C)c(Cl)c(C)c3)c(C(=O)NS(=O)(=O)c3ccccc3)[nH]c12
InChIInChI=1S/C32H30ClN3O4S/c1-20-14-15-34-19-28(20)27-12-7-11-25-26(13-8-16-40-23-17-21(2)29(33)22(3)18-23)31(35-30(25)27)32(37)36-41(38,39)24-9-5-4-6-10-24/h4-7,9-12,14-15,17-19,35H,8,13,16H2,1-3H3,(H,36,37)
InChIKeyJDLPWUZBGRFKAE-UHFFFAOYSA-N
MW588.13 g/mol
LogP6.94
Rot. Bonds9

About N-(benzenesulfonyl)-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-(4-methyl-3-pyridinyl)-1H-indole-2-carboxamide

N-(benzenesulfonyl)-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-(4-methyl-3-pyridinyl)-1H-indole-2-carboxamide (PubChem CID 90083185) has the molecular formula C32H30ClN3O4S and a molecular weight of 588.13 g/mol. Its IUPAC name is N-(benzenesulfonyl)-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-(4-methyl-3-pyridinyl)-1H-indole-2-carboxamide.

Molecular Properties

Compound NameN-(benzenesulfonyl)-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-(4-methyl-3-pyridinyl)-1H-indole-2-carboxamide
PubChem CID90083185
Molecular FormulaC32H30ClN3O4S
Molecular Weight588.13 g/mol
Exact Mass587.16
IUPAC NameN-(benzenesulfonyl)-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-(4-methyl-3-pyridinyl)-1H-indole-2-carboxamide
SMILESCc1ccncc1-c1cccc2c(CCCOc3cc(C)c(Cl)c(C)c3)c(C(=O)NS(=O)(=O)c3ccccc3)[nH]c12
InChIInChI=1S/C32H30ClN3O4S/c1-20-14-15-34-19-28(20)27-12-7-11-25-26(13-8-16-40-23-17-21(2)29(33)22(3)18-23)31(35-30(25)27)32(37)36-41(38,39)24-9-5-4-6-10-24/h4-7,9-12,14-15,17-19,35H,8,13,16H2,1-3H3,(H,36,37)
InChIKeyJDLPWUZBGRFKAE-UHFFFAOYSA-N
XLogP6.94
TPSA101.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.13
LogP ≤ 56.94
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 N-(benzenesulfonyl)-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-(4-methyl-3-pyridinyl)-1H-indole-2-carboxamide?
The IUPAC name of N-(benzenesulfonyl)-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-(4-methyl-3-pyridinyl)-1H-indole-2-carboxamide (CID 90083185) is N-(benzenesulfonyl)-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-(4-methyl-3-pyridinyl)-1H-indole-2-carboxamide.
What is the SMILES notation for N-(benzenesulfonyl)-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-(4-methyl-3-pyridinyl)-1H-indole-2-carboxamide?
The canonical SMILES for N-(benzenesulfonyl)-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-(4-methyl-3-pyridinyl)-1H-indole-2-carboxamide is Cc1ccncc1-c1cccc2c(CCCOc3cc(C)c(Cl)c(C)c3)c(C(=O)NS(=O)(=O)c3ccccc3)[nH]c12.
What is the InChIKey of N-(benzenesulfonyl)-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-(4-methyl-3-pyridinyl)-1H-indole-2-carboxamide?
The InChIKey is JDLPWUZBGRFKAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30ClN3O4S/c1-20-14-15-34-19-28(20)27-12-7-11-25-26(13-8-16-40-23-17-21(2)29(33)22(3)18-23)31(35-30(25)27)32(37)36-41(38,39)24-9-5-4-6-10-24/h4-7,9-12,14-15,17-19,35H,8,13,16H2,1-3H3,(H,36,37).
What are the key properties of N-(benzenesulfonyl)-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-(4-methyl-3-pyridinyl)-1H-indole-2-carboxamide?
N-(benzenesulfonyl)-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-(4-methyl-3-pyridinyl)-1H-indole-2-carboxamide has a molecular weight of 588.13 g/mol, XLogP of 6.94, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(benzenesulfonyl)-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-(4-methyl-3-pyridinyl)-1H-indole-2-carboxamide is sourced from PubChem (CID 90083185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).