4-bromo-1-[[4-[2-hydroxyethyl(methyl)carbamoyl]phenyl]methyl]-6-phenoxyindole-2-carboxylic acid

C26H23BrN2O5 — CID 135358611

IUPAC4-bromo-1-[[4-[2-hydroxyethyl(methyl)carbamoyl]phenyl]methyl]-6-phenoxyindole-2-carboxylic acid
SMILESCN(CCO)C(=O)c1ccc(Cn2c(C(=O)O)cc3c(Br)cc(Oc4ccccc4)cc32)cc1
InChIInChI=1S/C26H23BrN2O5/c1-28(11-12-30)25(31)18-9-7-17(8-10-18)16-29-23-14-20(34-19-5-3-2-4-6-19)13-22(27)21(23)15-24(29)26(32)33/h2-10,13-15,30H,11-12,16H2,1H3,(H,32,33)
InChIKeyUSOTZBAMFXHIPC-UHFFFAOYSA-N
MW523.38 g/mol
LogP5.01
Rot. Bonds8

About 4-bromo-1-[[4-[2-hydroxyethyl(methyl)carbamoyl]phenyl]methyl]-6-phenoxyindole-2-carboxylic acid

4-bromo-1-[[4-[2-hydroxyethyl(methyl)carbamoyl]phenyl]methyl]-6-phenoxyindole-2-carboxylic acid (PubChem CID 135358611) has the molecular formula C26H23BrN2O5 and a molecular weight of 523.38 g/mol. Its IUPAC name is 4-bromo-1-[[4-[2-hydroxyethyl(methyl)carbamoyl]phenyl]methyl]-6-phenoxyindole-2-carboxylic acid.

Molecular Properties

Compound Name4-bromo-1-[[4-[2-hydroxyethyl(methyl)carbamoyl]phenyl]methyl]-6-phenoxyindole-2-carboxylic acid
PubChem CID135358611
Molecular FormulaC26H23BrN2O5
Molecular Weight523.38 g/mol
Exact Mass522.08
IUPAC Name4-bromo-1-[[4-[2-hydroxyethyl(methyl)carbamoyl]phenyl]methyl]-6-phenoxyindole-2-carboxylic acid
SMILESCN(CCO)C(=O)c1ccc(Cn2c(C(=O)O)cc3c(Br)cc(Oc4ccccc4)cc32)cc1
InChIInChI=1S/C26H23BrN2O5/c1-28(11-12-30)25(31)18-9-7-17(8-10-18)16-29-23-14-20(34-19-5-3-2-4-6-19)13-22(27)21(23)15-24(29)26(32)33/h2-10,13-15,30H,11-12,16H2,1H3,(H,32,33)
InChIKeyUSOTZBAMFXHIPC-UHFFFAOYSA-N
XLogP5.01
TPSA92.00 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.38
LogP ≤ 55.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-[2-[Methyl(2-phenylethyl)amino]-2-oxoethyl]-5-phenylmethoxyindole-2-carboxylic acid
CID 10599324
1-Benzyl-3-({[(2-ethoxyphenyl)methyl]amino}methyl)-6-methoxy-1H-indole-2-carboxylic acid
CID 16018721
1-[(4-Tert-butylphenyl)methyl]-6-methoxyindole-2-carboxylic acid
CID 127051189
6-methoxy-1-(2-oxo-2-phenylethyl)-1H-indole-2-carboxylic acid
CID 20888253
1-[3-(4-Octylphenoxy)-2-oxopropyl]indole-2-carboxylic acid
CID 11502687
3-({[2-(4-Ethoxyphenyl)ethyl]amino}methyl)-6-methoxy-1-[(4-methylphenyl)methyl]-1H-indole-2-carboxylic acid
CID 16018687
4-Bromo-1-[[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methyl]-6-phenoxyindole-2-carboxylic acid
CID 135357963
4-Bromo-1-[[4-(dimethylcarbamoyl)phenyl]methyl]-6-(4-phenoxyphenyl)sulfanylindole-2-carboxylic acid
CID 135358553
3-Bromo-1-[[4-(trifluoromethoxy)phenyl]methyl]indole-2-carboxylic acid
CID 22310906
1-[3-Bromo-6-phenylmethoxy-1-[[3-(trifluoromethyl)phenyl]methyl]indol-2-yl]ethanone
CID 59066151
3-Bromo-5-fluoro-1-(3-naphthalen-1-yloxypropyl)indole-2-carboxylic acid
CID 67316067
3-Bromo-1-(4-isopropoxyphenyl)-6-(3-trifluoromethylphenoxy)indole-2-carboxylic acid ethyl ester
CID 69241079

Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-[[4-[2-hydroxyethyl(methyl)carbamoyl]phenyl]methyl]-6-phenoxyindole-2-carboxylic acid?
The IUPAC name of 4-bromo-1-[[4-[2-hydroxyethyl(methyl)carbamoyl]phenyl]methyl]-6-phenoxyindole-2-carboxylic acid (CID 135358611) is 4-bromo-1-[[4-[2-hydroxyethyl(methyl)carbamoyl]phenyl]methyl]-6-phenoxyindole-2-carboxylic acid.
What is the SMILES notation for 4-bromo-1-[[4-[2-hydroxyethyl(methyl)carbamoyl]phenyl]methyl]-6-phenoxyindole-2-carboxylic acid?
The canonical SMILES for 4-bromo-1-[[4-[2-hydroxyethyl(methyl)carbamoyl]phenyl]methyl]-6-phenoxyindole-2-carboxylic acid is CN(CCO)C(=O)c1ccc(Cn2c(C(=O)O)cc3c(Br)cc(Oc4ccccc4)cc32)cc1.
What is the InChIKey of 4-bromo-1-[[4-[2-hydroxyethyl(methyl)carbamoyl]phenyl]methyl]-6-phenoxyindole-2-carboxylic acid?
The InChIKey is USOTZBAMFXHIPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23BrN2O5/c1-28(11-12-30)25(31)18-9-7-17(8-10-18)16-29-23-14-20(34-19-5-3-2-4-6-19)13-22(27)21(23)15-24(29)26(32)33/h2-10,13-15,30H,11-12,16H2,1H3,(H,32,33).
What are the key properties of 4-bromo-1-[[4-[2-hydroxyethyl(methyl)carbamoyl]phenyl]methyl]-6-phenoxyindole-2-carboxylic acid?
4-bromo-1-[[4-[2-hydroxyethyl(methyl)carbamoyl]phenyl]methyl]-6-phenoxyindole-2-carboxylic acid has a molecular weight of 523.38 g/mol, XLogP of 5.01, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-[[4-[2-hydroxyethyl(methyl)carbamoyl]phenyl]methyl]-6-phenoxyindole-2-carboxylic acid is sourced from PubChem (CID 135358611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).