N-(benzenesulfonyl)-6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-(3,5-dimethyl-1H-pyrazol-4-yl)-1H-indole-2-carboxamide

C31H30Cl2N4O4S — CID 127030987

IUPACN-(benzenesulfonyl)-6-chloro-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)c(Cl)ccc23)cc(C)c1Cl
InChIInChI=1S/C31H30Cl2N4O4S/c1-17-15-21(16-18(2)28(17)33)41-14-8-11-23-24-12-13-25(32)27(26-19(3)35-36-20(26)4)29(24)34-30(23)31(38)37-42(39,40)22-9-6-5-7-10-22/h5-7,9-10,12-13,15-16,34H,8,11,14H2,1-4H3,(H,35,36)(H,37,38)
InChIKeyGQXICACCQKXKRX-UHFFFAOYSA-N
MW625.58 g/mol
LogP7.23
Rot. Bonds9

About N-(benzenesulfonyl)-6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-(3,5-dimethyl-1H-pyrazol-4-yl)-1H-indole-2-carboxamide

N-(benzenesulfonyl)-6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-(3,5-dimethyl-1H-pyrazol-4-yl)-1H-indole-2-carboxamide (PubChem CID 127030987) has the molecular formula C31H30Cl2N4O4S and a molecular weight of 625.58 g/mol. Its IUPAC name is N-(benzenesulfonyl)-6-chloro-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)-6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-(3,5-dimethyl-1H-pyrazol-4-yl)-1H-indole-2-carboxamide
PubChem CID127030987
Molecular FormulaC31H30Cl2N4O4S
Molecular Weight625.58 g/mol
Exact Mass624.14
IUPAC NameN-(benzenesulfonyl)-6-chloro-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)c(Cl)ccc23)cc(C)c1Cl
InChIInChI=1S/C31H30Cl2N4O4S/c1-17-15-21(16-18(2)28(17)33)41-14-8-11-23-24-12-13-25(32)27(26-19(3)35-36-20(26)4)29(24)34-30(23)31(38)37-42(39,40)22-9-6-5-7-10-22/h5-7,9-10,12-13,15-16,34H,8,11,14H2,1-4H3,(H,35,36)(H,37,38)
InChIKeyGQXICACCQKXKRX-UHFFFAOYSA-N
XLogP7.23
TPSA116.94 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500625.58
LogP ≤ 57.23
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)-6-chloro-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)-6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-(3,5-dimethyl-1H-pyrazol-4-yl)-1H-indole-2-carboxamide (CID 127030987) is N-(benzenesulfonyl)-6-chloro-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)-6-chloro-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)-6-chloro-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)c(Cl)ccc23)cc(C)c1Cl.
What is the InChIKey of N-(benzenesulfonyl)-6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-(3,5-dimethyl-1H-pyrazol-4-yl)-1H-indole-2-carboxamide?
The InChIKey is GQXICACCQKXKRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30Cl2N4O4S/c1-17-15-21(16-18(2)28(17)33)41-14-8-11-23-24-12-13-25(32)27(26-19(3)35-36-20(26)4)29(24)34-30(23)31(38)37-42(39,40)22-9-6-5-7-10-22/h5-7,9-10,12-13,15-16,34H,8,11,14H2,1-4H3,(H,35,36)(H,37,38).
What are the key properties of N-(benzenesulfonyl)-6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-(3,5-dimethyl-1H-pyrazol-4-yl)-1H-indole-2-carboxamide?
N-(benzenesulfonyl)-6-chloro-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 625.58 g/mol, XLogP of 7.23, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(benzenesulfonyl)-6-chloro-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 127030987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).