[5-bromo-6-hydroxy-1-(4-methylphenyl)sulfonylindol-2-yl]methylcarbamic acid

C17H15BrN2O5S — CID 174242758

IUPAC[5-bromo-6-hydroxy-1-(4-methylphenyl)sulfonylindol-2-yl]methylcarbamic acid
SMILESCc1ccc(S(=O)(=O)n2c(CNC(=O)O)cc3cc(Br)c(O)cc32)cc1
InChIInChI=1S/C17H15BrN2O5S/c1-10-2-4-13(5-3-10)26(24,25)20-12(9-19-17(22)23)6-11-7-14(18)16(21)8-15(11)20/h2-8,19,21H,9H2,1H3,(H,22,23)
InChIKeyMZBUANOWEDDRBF-UHFFFAOYSA-N
MW439.29 g/mol
LogP3.42
Rot. Bonds4

About [5-bromo-6-hydroxy-1-(4-methylphenyl)sulfonylindol-2-yl]methylcarbamic acid

[5-bromo-6-hydroxy-1-(4-methylphenyl)sulfonylindol-2-yl]methylcarbamic acid (PubChem CID 174242758) has the molecular formula C17H15BrN2O5S and a molecular weight of 439.29 g/mol. Its IUPAC name is [5-bromo-6-hydroxy-1-(4-methylphenyl)sulfonylindol-2-yl]methylcarbamic acid.

Molecular Properties

Compound Name[5-bromo-6-hydroxy-1-(4-methylphenyl)sulfonylindol-2-yl]methylcarbamic acid
PubChem CID174242758
Molecular FormulaC17H15BrN2O5S
Molecular Weight439.29 g/mol
Exact Mass437.99
IUPAC Name[5-bromo-6-hydroxy-1-(4-methylphenyl)sulfonylindol-2-yl]methylcarbamic acid
SMILESCc1ccc(S(=O)(=O)n2c(CNC(=O)O)cc3cc(Br)c(O)cc32)cc1
InChIInChI=1S/C17H15BrN2O5S/c1-10-2-4-13(5-3-10)26(24,25)20-12(9-19-17(22)23)6-11-7-14(18)16(21)8-15(11)20/h2-8,19,21H,9H2,1H3,(H,22,23)
InChIKeyMZBUANOWEDDRBF-UHFFFAOYSA-N
XLogP3.42
TPSA108.63 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.29
LogP ≤ 53.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

[6-bromo-5-methoxy-1-(4-methylphenyl)sulfonylindol-2-yl]methylcarbamic acid
CID 174242692
tert-butyl N-[[6-bromo-5-methoxy-1-(4-methylphenyl)sulfonylindol-2-yl]methyl]carbamate
CID 171518563
methyl 6-methoxy-1-(4-methylphenyl)sulfonyl-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]indole-5-carboxylate
CID 171517975
5-bromo-2-[(4-methylphenyl)methyl]-1-(4-methylphenyl)sulfonylindole
CID 135298225
2-(bromomethyl)-1-(4-methylphenyl)sulfonylindole
CID 19047864
2-[(2-bromophenoxy)methyl]-5-methyl-1-(4-methylphenyl)sulfonylindole
CID 102502829
5-methyl-1-(4-methylphenyl)sulfonylindol-2-ol
CID 90800425
2-benzyl-1-(4-methylphenyl)sulfonylindole
CID 139092275
3-[1-(benzenesulfonyl)-5-methylindol-2-yl]propanoic acid
CID 68677465
5-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-c]pyridine-2-carboxylic acid
CID 166565528
2,6-dimethyl-1-(4-methylphenyl)sulfonylindole
CID 10709284
7-hydroxy-N,N,2-trimethyl-3-(4-methylphenyl)sulfonylbenzimidazole-5-carboxamide
CID 67220315

Frequently Asked Questions

What is the IUPAC name of [5-bromo-6-hydroxy-1-(4-methylphenyl)sulfonylindol-2-yl]methylcarbamic acid?
The IUPAC name of [5-bromo-6-hydroxy-1-(4-methylphenyl)sulfonylindol-2-yl]methylcarbamic acid (CID 174242758) is [5-bromo-6-hydroxy-1-(4-methylphenyl)sulfonylindol-2-yl]methylcarbamic acid.
What is the SMILES notation for [5-bromo-6-hydroxy-1-(4-methylphenyl)sulfonylindol-2-yl]methylcarbamic acid?
The canonical SMILES for [5-bromo-6-hydroxy-1-(4-methylphenyl)sulfonylindol-2-yl]methylcarbamic acid is Cc1ccc(S(=O)(=O)n2c(CNC(=O)O)cc3cc(Br)c(O)cc32)cc1.
What is the InChIKey of [5-bromo-6-hydroxy-1-(4-methylphenyl)sulfonylindol-2-yl]methylcarbamic acid?
The InChIKey is MZBUANOWEDDRBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15BrN2O5S/c1-10-2-4-13(5-3-10)26(24,25)20-12(9-19-17(22)23)6-11-7-14(18)16(21)8-15(11)20/h2-8,19,21H,9H2,1H3,(H,22,23).
What are the key properties of [5-bromo-6-hydroxy-1-(4-methylphenyl)sulfonylindol-2-yl]methylcarbamic acid?
[5-bromo-6-hydroxy-1-(4-methylphenyl)sulfonylindol-2-yl]methylcarbamic acid has a molecular weight of 439.29 g/mol, XLogP of 3.42, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-bromo-6-hydroxy-1-(4-methylphenyl)sulfonylindol-2-yl]methylcarbamic acid is sourced from PubChem (CID 174242758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).