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

C30H29ClN4O4S — CID 90082708

IUPACN-(benzenesulfonyl)-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-(2-methylpyrazol-3-yl)-1H-indole-2-carboxamide
SMILESCc1cc(OCCCc2c(C(=O)NS(=O)(=O)c3ccccc3)[nH]c3c(-c4ccnn4C)cccc23)cc(C)c1Cl
InChIInChI=1S/C30H29ClN4O4S/c1-19-17-21(18-20(2)27(19)31)39-16-8-13-24-23-11-7-12-25(26-14-15-32-35(26)3)28(23)33-29(24)30(36)34-40(37,38)22-9-5-4-6-10-22/h4-7,9-12,14-15,17-18,33H,8,13,16H2,1-3H3,(H,34,36)
InChIKeyJDDSLDSOYSXYIX-UHFFFAOYSA-N
MW577.11 g/mol
LogP5.97
Rot. Bonds9

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

N-(benzenesulfonyl)-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-(2-methylpyrazol-3-yl)-1H-indole-2-carboxamide (PubChem CID 90082708) has the molecular formula C30H29ClN4O4S and a molecular weight of 577.11 g/mol. Its IUPAC name is N-(benzenesulfonyl)-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-(2-methylpyrazol-3-yl)-1H-indole-2-carboxamide.

Molecular Properties

Compound NameN-(benzenesulfonyl)-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-(2-methylpyrazol-3-yl)-1H-indole-2-carboxamide
PubChem CID90082708
Molecular FormulaC30H29ClN4O4S
Molecular Weight577.11 g/mol
Exact Mass576.16
IUPAC NameN-(benzenesulfonyl)-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-(2-methylpyrazol-3-yl)-1H-indole-2-carboxamide
SMILESCc1cc(OCCCc2c(C(=O)NS(=O)(=O)c3ccccc3)[nH]c3c(-c4ccnn4C)cccc23)cc(C)c1Cl
InChIInChI=1S/C30H29ClN4O4S/c1-19-17-21(18-20(2)27(19)31)39-16-8-13-24-23-11-7-12-25(26-14-15-32-35(26)3)28(23)33-29(24)30(36)34-40(37,38)22-9-5-4-6-10-22/h4-7,9-12,14-15,17-18,33H,8,13,16H2,1-3H3,(H,34,36)
InChIKeyJDDSLDSOYSXYIX-UHFFFAOYSA-N
XLogP5.97
TPSA106.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.11
LogP ≤ 55.97
H-Bond Donors ≤ 52
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 N-(benzenesulfonyl)-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-(2-methylpyrazol-3-yl)-1H-indole-2-carboxamide?
The IUPAC name of N-(benzenesulfonyl)-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-(2-methylpyrazol-3-yl)-1H-indole-2-carboxamide (CID 90082708) is N-(benzenesulfonyl)-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-(2-methylpyrazol-3-yl)-1H-indole-2-carboxamide.
What is the SMILES notation for N-(benzenesulfonyl)-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-(2-methylpyrazol-3-yl)-1H-indole-2-carboxamide?
The canonical SMILES for N-(benzenesulfonyl)-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-(2-methylpyrazol-3-yl)-1H-indole-2-carboxamide is Cc1cc(OCCCc2c(C(=O)NS(=O)(=O)c3ccccc3)[nH]c3c(-c4ccnn4C)cccc23)cc(C)c1Cl.
What is the InChIKey of N-(benzenesulfonyl)-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-(2-methylpyrazol-3-yl)-1H-indole-2-carboxamide?
The InChIKey is JDDSLDSOYSXYIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29ClN4O4S/c1-19-17-21(18-20(2)27(19)31)39-16-8-13-24-23-11-7-12-25(26-14-15-32-35(26)3)28(23)33-29(24)30(36)34-40(37,38)22-9-5-4-6-10-22/h4-7,9-12,14-15,17-18,33H,8,13,16H2,1-3H3,(H,34,36).
What are the key properties of N-(benzenesulfonyl)-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-(2-methylpyrazol-3-yl)-1H-indole-2-carboxamide?
N-(benzenesulfonyl)-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-(2-methylpyrazol-3-yl)-1H-indole-2-carboxamide has a molecular weight of 577.11 g/mol, XLogP of 5.97, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(benzenesulfonyl)-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-(2-methylpyrazol-3-yl)-1H-indole-2-carboxamide is sourced from PubChem (CID 90082708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).