6-chloro-5-fluoro-N-[4-[(2-hydroxy-2-methylpropanoyl)amino]sulfanylphenyl]-1-methylindole-2-carboxamide

C20H19ClFN3O3S — CID 145367754

IUPAC6-chloro-5-fluoro-N-[4-[(2-hydroxy-2-methylpropanoyl)amino]sulfanylphenyl]-1-methylindole-2-carboxamide
SMILESCn1c(C(=O)Nc2ccc(SNC(=O)C(C)(C)O)cc2)cc2cc(F)c(Cl)cc21
InChIInChI=1S/C20H19ClFN3O3S/c1-20(2,28)19(27)24-29-13-6-4-12(5-7-13)23-18(26)17-9-11-8-15(22)14(21)10-16(11)25(17)3/h4-10,28H,1-3H3,(H,23,26)(H,24,27)
InChIKeyUXZVQNXCXCCQTI-UHFFFAOYSA-N
MW435.91 g/mol
LogP4.12
Rot. Bonds5

About 6-chloro-5-fluoro-N-[4-[(2-hydroxy-2-methylpropanoyl)amino]sulfanylphenyl]-1-methylindole-2-carboxamide

6-chloro-5-fluoro-N-[4-[(2-hydroxy-2-methylpropanoyl)amino]sulfanylphenyl]-1-methylindole-2-carboxamide (PubChem CID 145367754) has the molecular formula C20H19ClFN3O3S and a molecular weight of 435.91 g/mol. Its IUPAC name is 6-chloro-5-fluoro-N-[4-[(2-hydroxy-2-methylpropanoyl)amino]sulfanylphenyl]-1-methylindole-2-carboxamide.

Molecular Properties

Compound Name6-chloro-5-fluoro-N-[4-[(2-hydroxy-2-methylpropanoyl)amino]sulfanylphenyl]-1-methylindole-2-carboxamide
PubChem CID145367754
Molecular FormulaC20H19ClFN3O3S
Molecular Weight435.91 g/mol
Exact Mass435.08
IUPAC Name6-chloro-5-fluoro-N-[4-[(2-hydroxy-2-methylpropanoyl)amino]sulfanylphenyl]-1-methylindole-2-carboxamide
SMILESCn1c(C(=O)Nc2ccc(SNC(=O)C(C)(C)O)cc2)cc2cc(F)c(Cl)cc21
InChIInChI=1S/C20H19ClFN3O3S/c1-20(2,28)19(27)24-29-13-6-4-12(5-7-13)23-18(26)17-9-11-8-15(22)14(21)10-16(11)25(17)3/h4-10,28H,1-3H3,(H,23,26)(H,24,27)
InChIKeyUXZVQNXCXCCQTI-UHFFFAOYSA-N
XLogP4.12
TPSA83.36 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.91
LogP ≤ 54.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-chloro-5-fluoro-N-[5-[(2-hydroxy-2-methylpropanoyl)amino]sulfanyl-2-pyridinyl]-1-methylindole-2-carboxamide
CID 145367735
5,6-difluoro-1-methyl-N-(4-sulfamoylphenyl)indole-2-carboxamide
CID 145367786
1,5-dimethyl-N-(4-methylphenyl)indole-2-carboxamide
CID 7329101
5-chloro-N-[4-(2-hydroxypropan-2-ylcarbamoylsulfamoyl)phenyl]-1-methylindole-2-carboxamide
CID 145039684
1-methyl-2-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamoyl]indole-5-carboxylic acid
CID 58408799
4-chloro-1,5-dimethyl-N-[4-(1H-pyrazol-5-ylamino)sulfanylphenyl]indole-2-carboxamide
CID 145367749
5-chloro-4-fluoro-2-hydroxy-N-[4-(trifluoromethylsulfanyl)phenyl]benzamide
CID 166523086
N-(3-chloro-4-fluorophenyl)-2-methylpyrazole-3-carboxamide
CID 6465834
5-chloro-6-fluoro-1-methyl-N-[(2E,4E)-5-methylsulfonylhexa-2,4-dien-2-yl]indole-2-carboxamide
CID 130420489
5-chloro-4-fluoro-1-methyl-N-[4-(1H-1,2,4-triazol-5-ylsulfamoyl)phenyl]indole-2-carboxamide
CID 130420435
5-fluoro-N-(1H-indol-6-yl)-1-methylindole-2-carboxamide
CID 90489194
5-methoxy-1-methyl-N-phenylindole-2-carboxamide
CID 10707870

Frequently Asked Questions

What is the IUPAC name of 6-chloro-5-fluoro-N-[4-[(2-hydroxy-2-methylpropanoyl)amino]sulfanylphenyl]-1-methylindole-2-carboxamide?
The IUPAC name of 6-chloro-5-fluoro-N-[4-[(2-hydroxy-2-methylpropanoyl)amino]sulfanylphenyl]-1-methylindole-2-carboxamide (CID 145367754) is 6-chloro-5-fluoro-N-[4-[(2-hydroxy-2-methylpropanoyl)amino]sulfanylphenyl]-1-methylindole-2-carboxamide.
What is the SMILES notation for 6-chloro-5-fluoro-N-[4-[(2-hydroxy-2-methylpropanoyl)amino]sulfanylphenyl]-1-methylindole-2-carboxamide?
The canonical SMILES for 6-chloro-5-fluoro-N-[4-[(2-hydroxy-2-methylpropanoyl)amino]sulfanylphenyl]-1-methylindole-2-carboxamide is Cn1c(C(=O)Nc2ccc(SNC(=O)C(C)(C)O)cc2)cc2cc(F)c(Cl)cc21.
What is the InChIKey of 6-chloro-5-fluoro-N-[4-[(2-hydroxy-2-methylpropanoyl)amino]sulfanylphenyl]-1-methylindole-2-carboxamide?
The InChIKey is UXZVQNXCXCCQTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClFN3O3S/c1-20(2,28)19(27)24-29-13-6-4-12(5-7-13)23-18(26)17-9-11-8-15(22)14(21)10-16(11)25(17)3/h4-10,28H,1-3H3,(H,23,26)(H,24,27).
What are the key properties of 6-chloro-5-fluoro-N-[4-[(2-hydroxy-2-methylpropanoyl)amino]sulfanylphenyl]-1-methylindole-2-carboxamide?
6-chloro-5-fluoro-N-[4-[(2-hydroxy-2-methylpropanoyl)amino]sulfanylphenyl]-1-methylindole-2-carboxamide has a molecular weight of 435.91 g/mol, XLogP of 4.12, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-5-fluoro-N-[4-[(2-hydroxy-2-methylpropanoyl)amino]sulfanylphenyl]-1-methylindole-2-carboxamide is sourced from PubChem (CID 145367754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).