N-[(1-acetyl-5-bromo-2,3-dihydroindol-6-yl)sulfonyl]-4-phenyltriazole-1-carboxamide

C19H16BrN5O4S — CID 138484840

IUPACN-[(1-acetyl-5-bromo-2,3-dihydroindol-6-yl)sulfonyl]-4-phenyltriazole-1-carboxamide
SMILESCC(=O)N1CCc2cc(Br)c(S(=O)(=O)NC(=O)n3cc(-c4ccccc4)nn3)cc21
InChIInChI=1S/C19H16BrN5O4S/c1-12(26)24-8-7-14-9-15(20)18(10-17(14)24)30(28,29)22-19(27)25-11-16(21-23-25)13-5-3-2-4-6-13/h2-6,9-11H,7-8H2,1H3,(H,22,27)
InChIKeyOSCICBMLKUGQER-UHFFFAOYSA-N
MW490.34 g/mol
LogP2.56
Rot. Bonds3

About N-[(1-acetyl-5-bromo-2,3-dihydroindol-6-yl)sulfonyl]-4-phenyltriazole-1-carboxamide

N-[(1-acetyl-5-bromo-2,3-dihydroindol-6-yl)sulfonyl]-4-phenyltriazole-1-carboxamide (PubChem CID 138484840) has the molecular formula C19H16BrN5O4S and a molecular weight of 490.34 g/mol. Its IUPAC name is N-[(1-acetyl-5-bromo-2,3-dihydroindol-6-yl)sulfonyl]-4-phenyltriazole-1-carboxamide.

Molecular Properties

Compound NameN-[(1-acetyl-5-bromo-2,3-dihydroindol-6-yl)sulfonyl]-4-phenyltriazole-1-carboxamide
PubChem CID138484840
Molecular FormulaC19H16BrN5O4S
Molecular Weight490.34 g/mol
Exact Mass489.01
IUPAC NameN-[(1-acetyl-5-bromo-2,3-dihydroindol-6-yl)sulfonyl]-4-phenyltriazole-1-carboxamide
SMILESCC(=O)N1CCc2cc(Br)c(S(=O)(=O)NC(=O)n3cc(-c4ccccc4)nn3)cc21
InChIInChI=1S/C19H16BrN5O4S/c1-12(26)24-8-7-14-9-15(20)18(10-17(14)24)30(28,29)22-19(27)25-11-16(21-23-25)13-5-3-2-4-6-13/h2-6,9-11H,7-8H2,1H3,(H,22,27)
InChIKeyOSCICBMLKUGQER-UHFFFAOYSA-N
XLogP2.56
TPSA114.26 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.34
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[(1-acetyl-5-bromo-2,3-dihydroindol-6-yl)sulfonyl]acetamide
CID 118906182
methyl (2S)-2-[(1-acetyl-5-bromo-2,3-dihydroindol-6-yl)sulfonylamino]-3-phenylpropanoate
CID 118906193
1-acetyl-5-bromo-2,3-dihydroindole-6-sulfonamide
CID 55151149
1-[5-bromo-6-[[2-(1-hydroxyethenyl)-5-phenylphenyl]methylsulfonyl]-2,3-dihydroindol-1-yl]ethanone
CID 148860398
1-acetyl-5-bromo-N-(3,4-dimethoxyphenyl)-2,3-dihydroindole-6-sulfonamide
CID 46374657
1-acetyl-5-bromo-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-2,3-dihydroindole-6-sulfonamide
CID 46504145
1-acetyl-5-bromo-N-(2-methoxyethyl)-2,3-dihydroindole-6-sulfonamide
CID 46503628
ethyl 3-[(1-acetyl-5-bromo-2,3-dihydroindol-6-yl)sulfonylamino]benzoate
CID 46504139
1-acetyl-5-bromo-N-(3-pyrrolidin-1-ylpropyl)-2,3-dihydroindole-6-sulfonamide
CID 46503650
1-acetyl-5-bromo-2,3-dihydroindole-6-sulfonamide;1-acetyl-5-bromo-2,3-dihydroindole-6-sulfonyl chloride
CID 161326108
N-benzhydryl-5-bromo-1-propanoyl-2,3-dihydroindole-6-sulfonamide
CID 46504909
1-acetyl-N-hydroxy-2,3-dihydroindole-5-sulfonamide
CID 82088952

Frequently Asked Questions

What is the IUPAC name of N-[(1-acetyl-5-bromo-2,3-dihydroindol-6-yl)sulfonyl]-4-phenyltriazole-1-carboxamide?
The IUPAC name of N-[(1-acetyl-5-bromo-2,3-dihydroindol-6-yl)sulfonyl]-4-phenyltriazole-1-carboxamide (CID 138484840) is N-[(1-acetyl-5-bromo-2,3-dihydroindol-6-yl)sulfonyl]-4-phenyltriazole-1-carboxamide.
What is the SMILES notation for N-[(1-acetyl-5-bromo-2,3-dihydroindol-6-yl)sulfonyl]-4-phenyltriazole-1-carboxamide?
The canonical SMILES for N-[(1-acetyl-5-bromo-2,3-dihydroindol-6-yl)sulfonyl]-4-phenyltriazole-1-carboxamide is CC(=O)N1CCc2cc(Br)c(S(=O)(=O)NC(=O)n3cc(-c4ccccc4)nn3)cc21.
What is the InChIKey of N-[(1-acetyl-5-bromo-2,3-dihydroindol-6-yl)sulfonyl]-4-phenyltriazole-1-carboxamide?
The InChIKey is OSCICBMLKUGQER-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16BrN5O4S/c1-12(26)24-8-7-14-9-15(20)18(10-17(14)24)30(28,29)22-19(27)25-11-16(21-23-25)13-5-3-2-4-6-13/h2-6,9-11H,7-8H2,1H3,(H,22,27).
What are the key properties of N-[(1-acetyl-5-bromo-2,3-dihydroindol-6-yl)sulfonyl]-4-phenyltriazole-1-carboxamide?
N-[(1-acetyl-5-bromo-2,3-dihydroindol-6-yl)sulfonyl]-4-phenyltriazole-1-carboxamide has a molecular weight of 490.34 g/mol, XLogP of 2.56, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-acetyl-5-bromo-2,3-dihydroindol-6-yl)sulfonyl]-4-phenyltriazole-1-carboxamide is sourced from PubChem (CID 138484840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).