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

C23H22ClN5O5S — CID 118722702

IUPAC5-chloro-3-(3,5-dimethylphenyl)sulfonyl-N-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]-1H-indole-2-carboxamide
SMILESCc1cc(C)cc(S(=O)(=O)c2c(C(=O)NCCn3c([N+](=O)[O-])cnc3C)[nH]c3ccc(Cl)cc23)c1
InChIInChI=1S/C23H22ClN5O5S/c1-13-8-14(2)10-17(9-13)35(33,34)22-18-11-16(24)4-5-19(18)27-21(22)23(30)25-6-7-28-15(3)26-12-20(28)29(31)32/h4-5,8-12,27H,6-7H2,1-3H3,(H,25,30)
InChIKeyHLORWOKIAJHNMK-UHFFFAOYSA-N
MW515.98 g/mol
LogP4.11
Rot. Bonds7

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

5-chloro-3-(3,5-dimethylphenyl)sulfonyl-N-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]-1H-indole-2-carboxamide (PubChem CID 118722702) has the molecular formula C23H22ClN5O5S and a molecular weight of 515.98 g/mol. Its IUPAC name is 5-chloro-3-(3,5-dimethylphenyl)sulfonyl-N-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]-1H-indole-2-carboxamide.

Molecular Properties

Compound Name5-chloro-3-(3,5-dimethylphenyl)sulfonyl-N-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]-1H-indole-2-carboxamide
PubChem CID118722702
Molecular FormulaC23H22ClN5O5S
Molecular Weight515.98 g/mol
Exact Mass515.10
IUPAC Name5-chloro-3-(3,5-dimethylphenyl)sulfonyl-N-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]-1H-indole-2-carboxamide
SMILESCc1cc(C)cc(S(=O)(=O)c2c(C(=O)NCCn3c([N+](=O)[O-])cnc3C)[nH]c3ccc(Cl)cc23)c1
InChIInChI=1S/C23H22ClN5O5S/c1-13-8-14(2)10-17(9-13)35(33,34)22-18-11-16(24)4-5-19(18)27-21(22)23(30)25-6-7-28-15(3)26-12-20(28)29(31)32/h4-5,8-12,27H,6-7H2,1-3H3,(H,25,30)
InChIKeyHLORWOKIAJHNMK-UHFFFAOYSA-N
XLogP4.11
TPSA139.99 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.98
LogP ≤ 54.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]-1H-indole-2-carboxamide?
The IUPAC name of 5-chloro-3-(3,5-dimethylphenyl)sulfonyl-N-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]-1H-indole-2-carboxamide (CID 118722702) is 5-chloro-3-(3,5-dimethylphenyl)sulfonyl-N-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]-1H-indole-2-carboxamide.
What is the SMILES notation for 5-chloro-3-(3,5-dimethylphenyl)sulfonyl-N-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]-1H-indole-2-carboxamide?
The canonical SMILES for 5-chloro-3-(3,5-dimethylphenyl)sulfonyl-N-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]-1H-indole-2-carboxamide is Cc1cc(C)cc(S(=O)(=O)c2c(C(=O)NCCn3c([N+](=O)[O-])cnc3C)[nH]c3ccc(Cl)cc23)c1.
What is the InChIKey of 5-chloro-3-(3,5-dimethylphenyl)sulfonyl-N-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]-1H-indole-2-carboxamide?
The InChIKey is HLORWOKIAJHNMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClN5O5S/c1-13-8-14(2)10-17(9-13)35(33,34)22-18-11-16(24)4-5-19(18)27-21(22)23(30)25-6-7-28-15(3)26-12-20(28)29(31)32/h4-5,8-12,27H,6-7H2,1-3H3,(H,25,30).
What are the key properties of 5-chloro-3-(3,5-dimethylphenyl)sulfonyl-N-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]-1H-indole-2-carboxamide?
5-chloro-3-(3,5-dimethylphenyl)sulfonyl-N-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]-1H-indole-2-carboxamide has a molecular weight of 515.98 g/mol, XLogP of 4.11, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-3-(3,5-dimethylphenyl)sulfonyl-N-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]-1H-indole-2-carboxamide is sourced from PubChem (CID 118722702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).