5-chloro-3-(3,5-dimethylphenyl)sulfonyl-N-[1-[2-(5-methyl-2-nitroimidazol-1-yl)ethylamino]-1-oxopropan-2-yl]-1H-indole-2-carboxamide

C26H27ClN6O6S — CID 134815322

IUPAC5-chloro-3-(3,5-dimethylphenyl)sulfonyl-N-[1-[2-(5-methyl-2-nitroimidazol-1-yl)ethylamino]-1-oxopropan-2-yl]-1H-indole-2-carboxamide
SMILESCc1cc(C)cc(S(=O)(=O)c2c(C(=O)NC(C)C(=O)NCCn3c(C)cnc3[N+](=O)[O-])[nH]c3ccc(Cl)cc23)c1
InChIInChI=1S/C26H27ClN6O6S/c1-14-9-15(2)11-19(10-14)40(38,39)23-20-12-18(27)5-6-21(20)31-22(23)25(35)30-17(4)24(34)28-7-8-32-16(3)13-29-26(32)33(36)37/h5-6,9-13,17,31H,7-8H2,1-4H3,(H,28,34)(H,30,35)
InChIKeyBCFLKNZFIVYNBU-UHFFFAOYSA-N
MW587.06 g/mol
LogP3.62
Rot. Bonds9

About 5-chloro-3-(3,5-dimethylphenyl)sulfonyl-N-[1-[2-(5-methyl-2-nitroimidazol-1-yl)ethylamino]-1-oxopropan-2-yl]-1H-indole-2-carboxamide

5-chloro-3-(3,5-dimethylphenyl)sulfonyl-N-[1-[2-(5-methyl-2-nitroimidazol-1-yl)ethylamino]-1-oxopropan-2-yl]-1H-indole-2-carboxamide (PubChem CID 134815322) has the molecular formula C26H27ClN6O6S and a molecular weight of 587.06 g/mol. Its IUPAC name is 5-chloro-3-(3,5-dimethylphenyl)sulfonyl-N-[1-[2-(5-methyl-2-nitroimidazol-1-yl)ethylamino]-1-oxopropan-2-yl]-1H-indole-2-carboxamide.

Molecular Properties

Compound Name5-chloro-3-(3,5-dimethylphenyl)sulfonyl-N-[1-[2-(5-methyl-2-nitroimidazol-1-yl)ethylamino]-1-oxopropan-2-yl]-1H-indole-2-carboxamide
PubChem CID134815322
Molecular FormulaC26H27ClN6O6S
Molecular Weight587.06 g/mol
Exact Mass586.14
IUPAC Name5-chloro-3-(3,5-dimethylphenyl)sulfonyl-N-[1-[2-(5-methyl-2-nitroimidazol-1-yl)ethylamino]-1-oxopropan-2-yl]-1H-indole-2-carboxamide
SMILESCc1cc(C)cc(S(=O)(=O)c2c(C(=O)NC(C)C(=O)NCCn3c(C)cnc3[N+](=O)[O-])[nH]c3ccc(Cl)cc23)c1
InChIInChI=1S/C26H27ClN6O6S/c1-14-9-15(2)11-19(10-14)40(38,39)23-20-12-18(27)5-6-21(20)31-22(23)25(35)30-17(4)24(34)28-7-8-32-16(3)13-29-26(32)33(36)37/h5-6,9-13,17,31H,7-8H2,1-4H3,(H,28,34)(H,30,35)
InChIKeyBCFLKNZFIVYNBU-UHFFFAOYSA-N
XLogP3.62
TPSA169.09 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500587.06
LogP ≤ 53.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-3-(3,5-dimethylphenyl)sulfonyl-N-[1-[2-(5-methyl-2-nitroimidazol-1-yl)ethylamino]-1-oxopropan-2-yl]-1H-indole-2-carboxamide?
The IUPAC name of 5-chloro-3-(3,5-dimethylphenyl)sulfonyl-N-[1-[2-(5-methyl-2-nitroimidazol-1-yl)ethylamino]-1-oxopropan-2-yl]-1H-indole-2-carboxamide (CID 134815322) is 5-chloro-3-(3,5-dimethylphenyl)sulfonyl-N-[1-[2-(5-methyl-2-nitroimidazol-1-yl)ethylamino]-1-oxopropan-2-yl]-1H-indole-2-carboxamide.
What is the SMILES notation for 5-chloro-3-(3,5-dimethylphenyl)sulfonyl-N-[1-[2-(5-methyl-2-nitroimidazol-1-yl)ethylamino]-1-oxopropan-2-yl]-1H-indole-2-carboxamide?
The canonical SMILES for 5-chloro-3-(3,5-dimethylphenyl)sulfonyl-N-[1-[2-(5-methyl-2-nitroimidazol-1-yl)ethylamino]-1-oxopropan-2-yl]-1H-indole-2-carboxamide is Cc1cc(C)cc(S(=O)(=O)c2c(C(=O)NC(C)C(=O)NCCn3c(C)cnc3[N+](=O)[O-])[nH]c3ccc(Cl)cc23)c1.
What is the InChIKey of 5-chloro-3-(3,5-dimethylphenyl)sulfonyl-N-[1-[2-(5-methyl-2-nitroimidazol-1-yl)ethylamino]-1-oxopropan-2-yl]-1H-indole-2-carboxamide?
The InChIKey is BCFLKNZFIVYNBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27ClN6O6S/c1-14-9-15(2)11-19(10-14)40(38,39)23-20-12-18(27)5-6-21(20)31-22(23)25(35)30-17(4)24(34)28-7-8-32-16(3)13-29-26(32)33(36)37/h5-6,9-13,17,31H,7-8H2,1-4H3,(H,28,34)(H,30,35).
What are the key properties of 5-chloro-3-(3,5-dimethylphenyl)sulfonyl-N-[1-[2-(5-methyl-2-nitroimidazol-1-yl)ethylamino]-1-oxopropan-2-yl]-1H-indole-2-carboxamide?
5-chloro-3-(3,5-dimethylphenyl)sulfonyl-N-[1-[2-(5-methyl-2-nitroimidazol-1-yl)ethylamino]-1-oxopropan-2-yl]-1H-indole-2-carboxamide has a molecular weight of 587.06 g/mol, XLogP of 3.62, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-3-(3,5-dimethylphenyl)sulfonyl-N-[1-[2-(5-methyl-2-nitroimidazol-1-yl)ethylamino]-1-oxopropan-2-yl]-1H-indole-2-carboxamide is sourced from PubChem (CID 134815322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).