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

C32H30ClN3O4S — CID 73386712

IUPACN-(benzenesulfonyl)-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-(2-methyl-3-pyridinyl)-1H-indole-2-carboxamide
SMILESCc1cc(OCCCc2c(C(=O)NS(=O)(=O)c3ccccc3)[nH]c3c(-c4cccnc4C)cccc23)cc(C)c1Cl
InChIInChI=1S/C32H30ClN3O4S/c1-20-18-23(19-21(2)29(20)33)40-17-9-15-28-27-13-7-12-26(25-14-8-16-34-22(25)3)30(27)35-31(28)32(37)36-41(38,39)24-10-5-4-6-11-24/h4-8,10-14,16,18-19,35H,9,15,17H2,1-3H3,(H,36,37)
InChIKeySSTFYXCIQVCBLV-UHFFFAOYSA-N
MW588.13 g/mol
LogP6.94
Rot. Bonds9

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

N-(benzenesulfonyl)-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-(2-methyl-3-pyridinyl)-1H-indole-2-carboxamide (PubChem CID 73386712) 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-(2-methyl-3-pyridinyl)-1H-indole-2-carboxamide.

Molecular Properties

Compound NameN-(benzenesulfonyl)-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-(2-methyl-3-pyridinyl)-1H-indole-2-carboxamide
PubChem CID73386712
Molecular FormulaC32H30ClN3O4S
Molecular Weight588.13 g/mol
Exact Mass587.16
IUPAC NameN-(benzenesulfonyl)-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-(2-methyl-3-pyridinyl)-1H-indole-2-carboxamide
SMILESCc1cc(OCCCc2c(C(=O)NS(=O)(=O)c3ccccc3)[nH]c3c(-c4cccnc4C)cccc23)cc(C)c1Cl
InChIInChI=1S/C32H30ClN3O4S/c1-20-18-23(19-21(2)29(20)33)40-17-9-15-28-27-13-7-12-26(25-14-8-16-34-22(25)3)30(27)35-31(28)32(37)36-41(38,39)24-10-5-4-6-11-24/h4-8,10-14,16,18-19,35H,9,15,17H2,1-3H3,(H,36,37)
InChIKeySSTFYXCIQVCBLV-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-(2-methyl-3-pyridinyl)-1H-indole-2-carboxamide?
The IUPAC name of N-(benzenesulfonyl)-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-(2-methyl-3-pyridinyl)-1H-indole-2-carboxamide (CID 73386712) is N-(benzenesulfonyl)-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-(2-methyl-3-pyridinyl)-1H-indole-2-carboxamide.
What is the SMILES notation for N-(benzenesulfonyl)-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-(2-methyl-3-pyridinyl)-1H-indole-2-carboxamide?
The canonical SMILES for N-(benzenesulfonyl)-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-(2-methyl-3-pyridinyl)-1H-indole-2-carboxamide is Cc1cc(OCCCc2c(C(=O)NS(=O)(=O)c3ccccc3)[nH]c3c(-c4cccnc4C)cccc23)cc(C)c1Cl.
What is the InChIKey of N-(benzenesulfonyl)-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-(2-methyl-3-pyridinyl)-1H-indole-2-carboxamide?
The InChIKey is SSTFYXCIQVCBLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30ClN3O4S/c1-20-18-23(19-21(2)29(20)33)40-17-9-15-28-27-13-7-12-26(25-14-8-16-34-22(25)3)30(27)35-31(28)32(37)36-41(38,39)24-10-5-4-6-11-24/h4-8,10-14,16,18-19,35H,9,15,17H2,1-3H3,(H,36,37).
What are the key properties of N-(benzenesulfonyl)-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-(2-methyl-3-pyridinyl)-1H-indole-2-carboxamide?
N-(benzenesulfonyl)-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-(2-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-(2-methyl-3-pyridinyl)-1H-indole-2-carboxamide is sourced from PubChem (CID 73386712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).