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

C31H31ClN4O4S — CID 90085582

IUPACN-(benzenesulfonyl)-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-(3,5-dimethyl-1H-pyrazol-4-yl)-1H-indole-2-carboxamide
SMILESCc1cc(OCCCc2c(C(=O)NS(=O)(=O)c3ccccc3)[nH]c3c(-c4c(C)n[nH]c4C)cccc23)cc(C)c1Cl
InChIInChI=1S/C31H31ClN4O4S/c1-18-16-22(17-19(2)28(18)32)40-15-9-14-25-24-12-8-13-26(27-20(3)34-35-21(27)4)29(24)33-30(25)31(37)36-41(38,39)23-10-6-5-7-11-23/h5-8,10-13,16-17,33H,9,14-15H2,1-4H3,(H,34,35)(H,36,37)
InChIKeyOJQWQPQFXYWZBV-UHFFFAOYSA-N
MW591.13 g/mol
LogP6.58
Rot. Bonds9

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

N-(benzenesulfonyl)-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-(3,5-dimethyl-1H-pyrazol-4-yl)-1H-indole-2-carboxamide (PubChem CID 90085582) has the molecular formula C31H31ClN4O4S and a molecular weight of 591.13 g/mol. Its IUPAC name is N-(benzenesulfonyl)-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-(3,5-dimethyl-1H-pyrazol-4-yl)-1H-indole-2-carboxamide.

Molecular Properties

Compound NameN-(benzenesulfonyl)-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-(3,5-dimethyl-1H-pyrazol-4-yl)-1H-indole-2-carboxamide
PubChem CID90085582
Molecular FormulaC31H31ClN4O4S
Molecular Weight591.13 g/mol
Exact Mass590.18
IUPAC NameN-(benzenesulfonyl)-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-(3,5-dimethyl-1H-pyrazol-4-yl)-1H-indole-2-carboxamide
SMILESCc1cc(OCCCc2c(C(=O)NS(=O)(=O)c3ccccc3)[nH]c3c(-c4c(C)n[nH]c4C)cccc23)cc(C)c1Cl
InChIInChI=1S/C31H31ClN4O4S/c1-18-16-22(17-19(2)28(18)32)40-15-9-14-25-24-12-8-13-26(27-20(3)34-35-21(27)4)29(24)33-30(25)31(37)36-41(38,39)23-10-6-5-7-11-23/h5-8,10-13,16-17,33H,9,14-15H2,1-4H3,(H,34,35)(H,36,37)
InChIKeyOJQWQPQFXYWZBV-UHFFFAOYSA-N
XLogP6.58
TPSA116.94 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.13
LogP ≤ 56.58
H-Bond Donors ≤ 53
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-(3,5-dimethyl-1H-pyrazol-4-yl)-1H-indole-2-carboxamide?
The IUPAC name of N-(benzenesulfonyl)-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-(3,5-dimethyl-1H-pyrazol-4-yl)-1H-indole-2-carboxamide (CID 90085582) is N-(benzenesulfonyl)-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-(3,5-dimethyl-1H-pyrazol-4-yl)-1H-indole-2-carboxamide.
What is the SMILES notation for N-(benzenesulfonyl)-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-(3,5-dimethyl-1H-pyrazol-4-yl)-1H-indole-2-carboxamide?
The canonical SMILES for N-(benzenesulfonyl)-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-(3,5-dimethyl-1H-pyrazol-4-yl)-1H-indole-2-carboxamide is Cc1cc(OCCCc2c(C(=O)NS(=O)(=O)c3ccccc3)[nH]c3c(-c4c(C)n[nH]c4C)cccc23)cc(C)c1Cl.
What is the InChIKey of N-(benzenesulfonyl)-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-(3,5-dimethyl-1H-pyrazol-4-yl)-1H-indole-2-carboxamide?
The InChIKey is OJQWQPQFXYWZBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31ClN4O4S/c1-18-16-22(17-19(2)28(18)32)40-15-9-14-25-24-12-8-13-26(27-20(3)34-35-21(27)4)29(24)33-30(25)31(37)36-41(38,39)23-10-6-5-7-11-23/h5-8,10-13,16-17,33H,9,14-15H2,1-4H3,(H,34,35)(H,36,37).
What are the key properties of N-(benzenesulfonyl)-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-(3,5-dimethyl-1H-pyrazol-4-yl)-1H-indole-2-carboxamide?
N-(benzenesulfonyl)-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-(3,5-dimethyl-1H-pyrazol-4-yl)-1H-indole-2-carboxamide has a molecular weight of 591.13 g/mol, XLogP of 6.58, 9 rotatable bonds, 3 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-(3,5-dimethyl-1H-pyrazol-4-yl)-1H-indole-2-carboxamide is sourced from PubChem (CID 90085582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).