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

C18H17BrN2O5S — CID 174242692

IUPAC[6-bromo-5-methoxy-1-(4-methylphenyl)sulfonylindol-2-yl]methylcarbamic acid
SMILESCOc1cc2cc(CNC(=O)O)n(S(=O)(=O)c3ccc(C)cc3)c2cc1Br
InChIInChI=1S/C18H17BrN2O5S/c1-11-3-5-14(6-4-11)27(24,25)21-13(10-20-18(22)23)7-12-8-17(26-2)15(19)9-16(12)21/h3-9,20H,10H2,1-2H3,(H,22,23)
InChIKeyDIKMAERGEXBMRK-UHFFFAOYSA-N
MW453.31 g/mol
LogP3.73
Rot. Bonds5

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

[6-bromo-5-methoxy-1-(4-methylphenyl)sulfonylindol-2-yl]methylcarbamic acid (PubChem CID 174242692) has the molecular formula C18H17BrN2O5S and a molecular weight of 453.31 g/mol. Its IUPAC name is [6-bromo-5-methoxy-1-(4-methylphenyl)sulfonylindol-2-yl]methylcarbamic acid.

Molecular Properties

Compound Name[6-bromo-5-methoxy-1-(4-methylphenyl)sulfonylindol-2-yl]methylcarbamic acid
PubChem CID174242692
Molecular FormulaC18H17BrN2O5S
Molecular Weight453.31 g/mol
Exact Mass452.00
IUPAC Name[6-bromo-5-methoxy-1-(4-methylphenyl)sulfonylindol-2-yl]methylcarbamic acid
SMILESCOc1cc2cc(CNC(=O)O)n(S(=O)(=O)c3ccc(C)cc3)c2cc1Br
InChIInChI=1S/C18H17BrN2O5S/c1-11-3-5-14(6-4-11)27(24,25)21-13(10-20-18(22)23)7-12-8-17(26-2)15(19)9-16(12)21/h3-9,20H,10H2,1-2H3,(H,22,23)
InChIKeyDIKMAERGEXBMRK-UHFFFAOYSA-N
XLogP3.73
TPSA97.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.31
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl N-[[6-bromo-5-methoxy-1-(4-methylphenyl)sulfonylindol-2-yl]methyl]carbamate
CID 171518563
[5-bromo-6-hydroxy-1-(4-methylphenyl)sulfonylindol-2-yl]methylcarbamic acid
CID 174242758
methyl 6-methoxy-1-(4-methylphenyl)sulfonyl-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]indole-5-carboxylate
CID 171517975
2-[(2-bromophenoxy)methyl]-5-methyl-1-(4-methylphenyl)sulfonylindole
CID 102502829
5-bromo-2-[(4-methylphenyl)methyl]-1-(4-methylphenyl)sulfonylindole
CID 135298225
2-(bromomethyl)-1-(4-methylphenyl)sulfonylindole
CID 19047864
1-methyl-N-[[1-(4-methylphenyl)sulfonyl-5-(1,2-oxazol-3-yl)-6-(1,3-thiazol-4-ylmethoxy)indol-2-yl]methyl]cyclopropane-1-carboxamide
CID 171518634
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
N-[(1,5-dimethylpyrrol-2-yl)methyl]-2-methoxy-5-sulfamoylbenzamide
CID 31233255
methyl 2-bromo-1-(4-methylphenyl)sulfonylindole-7-carboxylate
CID 150155715

Frequently Asked Questions

What is the IUPAC name of [6-bromo-5-methoxy-1-(4-methylphenyl)sulfonylindol-2-yl]methylcarbamic acid?
The IUPAC name of [6-bromo-5-methoxy-1-(4-methylphenyl)sulfonylindol-2-yl]methylcarbamic acid (CID 174242692) is [6-bromo-5-methoxy-1-(4-methylphenyl)sulfonylindol-2-yl]methylcarbamic acid.
What is the SMILES notation for [6-bromo-5-methoxy-1-(4-methylphenyl)sulfonylindol-2-yl]methylcarbamic acid?
The canonical SMILES for [6-bromo-5-methoxy-1-(4-methylphenyl)sulfonylindol-2-yl]methylcarbamic acid is COc1cc2cc(CNC(=O)O)n(S(=O)(=O)c3ccc(C)cc3)c2cc1Br.
What is the InChIKey of [6-bromo-5-methoxy-1-(4-methylphenyl)sulfonylindol-2-yl]methylcarbamic acid?
The InChIKey is DIKMAERGEXBMRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17BrN2O5S/c1-11-3-5-14(6-4-11)27(24,25)21-13(10-20-18(22)23)7-12-8-17(26-2)15(19)9-16(12)21/h3-9,20H,10H2,1-2H3,(H,22,23).
What are the key properties of [6-bromo-5-methoxy-1-(4-methylphenyl)sulfonylindol-2-yl]methylcarbamic acid?
[6-bromo-5-methoxy-1-(4-methylphenyl)sulfonylindol-2-yl]methylcarbamic acid has a molecular weight of 453.31 g/mol, XLogP of 3.73, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [6-bromo-5-methoxy-1-(4-methylphenyl)sulfonylindol-2-yl]methylcarbamic acid is sourced from PubChem (CID 174242692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).