1-[(5-carbamoyl-2-fluorophenyl)methyl]-N-cyclopropylsulfonyl-5-ethyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxamide

C27H25FN4O5S — CID 25227285

IUPAC1-[(5-carbamoyl-2-fluorophenyl)methyl]-N-cyclopropylsulfonyl-5-ethyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxamide
SMILESCCc1ccc2c(c1)c(-c1ccc[nH]c1=O)c(C(=O)NS(=O)(=O)C1CC1)n2Cc1cc(C(N)=O)ccc1F
InChIInChI=1S/C27H25FN4O5S/c1-2-15-5-10-22-20(12-15)23(19-4-3-11-30-26(19)34)24(27(35)31-38(36,37)18-7-8-18)32(22)14-17-13-16(25(29)33)6-9-21(17)28/h3-6,9-13,18H,2,7-8,14H2,1H3,(H2,29,33)(H,30,34)(H,31,35)
InChIKeyVSOGEKTYHPUAHS-UHFFFAOYSA-N
MW536.59 g/mol
LogP3.07
Rot. Bonds8

About 1-[(5-carbamoyl-2-fluorophenyl)methyl]-N-cyclopropylsulfonyl-5-ethyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxamide

1-[(5-carbamoyl-2-fluorophenyl)methyl]-N-cyclopropylsulfonyl-5-ethyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxamide (PubChem CID 25227285) has the molecular formula C27H25FN4O5S and a molecular weight of 536.59 g/mol. Its IUPAC name is 1-[(5-carbamoyl-2-fluorophenyl)methyl]-N-cyclopropylsulfonyl-5-ethyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxamide.

Molecular Properties

Compound Name1-[(5-carbamoyl-2-fluorophenyl)methyl]-N-cyclopropylsulfonyl-5-ethyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxamide
PubChem CID25227285
Molecular FormulaC27H25FN4O5S
Molecular Weight536.59 g/mol
Exact Mass536.15
IUPAC Name1-[(5-carbamoyl-2-fluorophenyl)methyl]-N-cyclopropylsulfonyl-5-ethyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxamide
SMILESCCc1ccc2c(c1)c(-c1ccc[nH]c1=O)c(C(=O)NS(=O)(=O)C1CC1)n2Cc1cc(C(N)=O)ccc1F
InChIInChI=1S/C27H25FN4O5S/c1-2-15-5-10-22-20(12-15)23(19-4-3-11-30-26(19)34)24(27(35)31-38(36,37)18-7-8-18)32(22)14-17-13-16(25(29)33)6-9-21(17)28/h3-6,9-13,18H,2,7-8,14H2,1H3,(H2,29,33)(H,30,34)(H,31,35)
InChIKeyVSOGEKTYHPUAHS-UHFFFAOYSA-N
XLogP3.07
TPSA144.12 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.59
LogP ≤ 53.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

6-fluoro-9-methyl-2-phenyl-4-(pyrrolidin-1-yl-carbonyl)-2,9-dihydro-1H-pyrido(3,4-b)indol-1-one
CID 9908378
Epz-719
CID 156599545
N-Methyl-8-(1-Methyl-2,2-Dioxo-2,3-Dihydro-1h-2lambda~6~,1-Benzothiazol-5-Yl)-1,6-Naphthyridine-2-Carboxamide
CID 118660787
2,2,2-trifluoroacetate; 4-[({1-[(3-carbamimidoylphenyl)methyl]-1H-indol-2-yl}formamido)methyl]-N,N,N-trimethylanilinium
CID 446985
2,2,2-trifluoroacetate; 4-[({1-[(3-carbamimidoylphenyl)methyl]-5-fluoro-1H-indol-2-yl}formamido)methyl]-N,N-dimethyl-N-(prop-2-en-1-yl)anilinium
CID 11135735
2,2,2-trifluoroacetate; 4-[({1-[(3-carbamimidoylphenyl)methyl]-5-fluoro-1H-indol-2-yl}formamido)methyl]-N,N,N-trimethylanilinium
CID 11813821
2,2,2-trifluoroacetate; 4-[({1-[(3-carbamimidoylphenyl)methyl]-5-fluoro-1H-indol-2-yl}formamido)methyl]-N,N-dimethyl-N-(prop-2-yn-1-yl)anilinium
CID 11813994
2,2,2-trifluoroacetate; 4-[({1-[(3-carbamimidoylphenyl)methyl]-5-fluoro-1H-indol-2-yl}formamido)methyl]-N-ethyl-N,N-dimethylanilinium
CID 11828044
N-(Cyclopropylsulfonyl)-1-(2,5-Difluorobenzyl)-6-Fluoro-5-Methyl-3-(2-Oxo-1,2-Dihydropyridin-3-Yl)-1h-Indole-2-Carboxamide
CID 56593147
9-ethyl-~{N}-[(4-ethylsulfonylphenyl)methyl]carbazole-3-carboxamide
CID 137400227
2-(3,5-Dimethyl-phenyl)-3-{2-[4-(4-methanesulfonylamino-phenyl)-butylamino]-ethyl}-1H-indole-5-carboxylic acid diethylamide
CID 18914272
1-[(2-fluoro-5-nitro-phenyl)methyl]-5-methyl-N-methylsulfonyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxamide
CID 25226009

Frequently Asked Questions

What is the IUPAC name of 1-[(5-carbamoyl-2-fluorophenyl)methyl]-N-cyclopropylsulfonyl-5-ethyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxamide?
The IUPAC name of 1-[(5-carbamoyl-2-fluorophenyl)methyl]-N-cyclopropylsulfonyl-5-ethyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxamide (CID 25227285) is 1-[(5-carbamoyl-2-fluorophenyl)methyl]-N-cyclopropylsulfonyl-5-ethyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxamide.
What is the SMILES notation for 1-[(5-carbamoyl-2-fluorophenyl)methyl]-N-cyclopropylsulfonyl-5-ethyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxamide?
The canonical SMILES for 1-[(5-carbamoyl-2-fluorophenyl)methyl]-N-cyclopropylsulfonyl-5-ethyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxamide is CCc1ccc2c(c1)c(-c1ccc[nH]c1=O)c(C(=O)NS(=O)(=O)C1CC1)n2Cc1cc(C(N)=O)ccc1F.
What is the InChIKey of 1-[(5-carbamoyl-2-fluorophenyl)methyl]-N-cyclopropylsulfonyl-5-ethyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxamide?
The InChIKey is VSOGEKTYHPUAHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25FN4O5S/c1-2-15-5-10-22-20(12-15)23(19-4-3-11-30-26(19)34)24(27(35)31-38(36,37)18-7-8-18)32(22)14-17-13-16(25(29)33)6-9-21(17)28/h3-6,9-13,18H,2,7-8,14H2,1H3,(H2,29,33)(H,30,34)(H,31,35).
What are the key properties of 1-[(5-carbamoyl-2-fluorophenyl)methyl]-N-cyclopropylsulfonyl-5-ethyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxamide?
1-[(5-carbamoyl-2-fluorophenyl)methyl]-N-cyclopropylsulfonyl-5-ethyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxamide has a molecular weight of 536.59 g/mol, XLogP of 3.07, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-carbamoyl-2-fluorophenyl)methyl]-N-cyclopropylsulfonyl-5-ethyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxamide is sourced from PubChem (CID 25227285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).