4-bromo-1-[(4-carboxyphenyl)methyl]-6-phenoxyindole-2-carboxylic acid;4-bromo-1-[[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methyl]-6-phenoxyindole-2-carboxylic acid

C50H40Br2N2O10 — CID 159312650

IUPAC4-bromo-1-[(4-carboxyphenyl)methyl]-6-phenoxyindole-2-carboxylic acid;4-bromo-1-[[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methyl]-6-phenoxyindole-2-carboxylic acid
SMILESCC(C)(C)OC(=O)c1ccc(Cn2c(C(=O)O)cc3c(Br)cc(Oc4ccccc4)cc32)cc1.O=C(O)c1ccc(Cn2c(C(=O)O)cc3c(Br)cc(Oc4ccccc4)cc32)cc1
InChIInChI=1S/C27H24BrNO5.C23H16BrNO5/c1-27(2,3)34-26(32)18-11-9-17(10-12-18)16-29-23-14-20(33-19-7-5-4-6-8-19)13-22(28)21(23)15-24(29)25(30)31;24-19-10-17(30-16-4-2-1-3-5-16)11-20-18(19)12-21(23(28)29)25(20)13-14-6-8-15(9-7-14)22(26)27/h4-15H,16H2,1-3H3,(H,30,31);1-12H,13H2,(H,26,27)(H,28,29)
InChIKeyLCSZAWXCARYJLN-UHFFFAOYSA-N
MW988.68 g/mol
LogP12.54
Rot. Bonds12

About 4-bromo-1-[(4-carboxyphenyl)methyl]-6-phenoxyindole-2-carboxylic acid;4-bromo-1-[[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methyl]-6-phenoxyindole-2-carboxylic acid

4-bromo-1-[(4-carboxyphenyl)methyl]-6-phenoxyindole-2-carboxylic acid;4-bromo-1-[[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methyl]-6-phenoxyindole-2-carboxylic acid (PubChem CID 159312650) has the molecular formula C50H40Br2N2O10 and a molecular weight of 988.68 g/mol. Its IUPAC name is 4-bromo-1-[(4-carboxyphenyl)methyl]-6-phenoxyindole-2-carboxylic acid;4-bromo-1-[[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methyl]-6-phenoxyindole-2-carboxylic acid.

Molecular Properties

Compound Name4-bromo-1-[(4-carboxyphenyl)methyl]-6-phenoxyindole-2-carboxylic acid;4-bromo-1-[[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methyl]-6-phenoxyindole-2-carboxylic acid
PubChem CID159312650
Molecular FormulaC50H40Br2N2O10
Molecular Weight988.68 g/mol
Exact Mass986.10
IUPAC Name4-bromo-1-[(4-carboxyphenyl)methyl]-6-phenoxyindole-2-carboxylic acid;4-bromo-1-[[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methyl]-6-phenoxyindole-2-carboxylic acid
SMILESCC(C)(C)OC(=O)c1ccc(Cn2c(C(=O)O)cc3c(Br)cc(Oc4ccccc4)cc32)cc1.O=C(O)c1ccc(Cn2c(C(=O)O)cc3c(Br)cc(Oc4ccccc4)cc32)cc1
InChIInChI=1S/C27H24BrNO5.C23H16BrNO5/c1-27(2,3)34-26(32)18-11-9-17(10-12-18)16-29-23-14-20(33-19-7-5-4-6-8-19)13-22(28)21(23)15-24(29)25(30)31;24-19-10-17(30-16-4-2-1-3-5-16)11-20-18(19)12-21(23(28)29)25(20)13-14-6-8-15(9-7-14)22(26)27/h4-15H,16H2,1-3H3,(H,30,31);1-12H,13H2,(H,26,27)(H,28,29)
InChIKeyLCSZAWXCARYJLN-UHFFFAOYSA-N
XLogP12.54
TPSA166.52 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500988.68
LogP ≤ 512.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 4-bromo-1-[(4-carboxyphenyl)methyl]-6-phenoxyindole-2-carboxylic acid;4-bromo-1-[[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methyl]-6-phenoxyindole-2-carboxylic acid with MolForge

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Related Compounds

4-Bromo-1-[[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methyl]-6-phenoxyindole-2-carboxylic acid
CID 135357963
1-[[4-[Bis(2-hydroxyethyl)carbamoyl]phenyl]methyl]-4-bromo-6-phenoxyindole-2-carboxylic acid
CID 135358386
4-Bromo-6-phenoxy-1-[[4-(pyridin-3-ylcarbamoyl)phenyl]methyl]indole-2-carboxylic acid
CID 135358578
4-Bromo-1-[[3-(dimethylcarbamoyl)phenyl]methyl]-6-phenoxyindole-2-carboxylic acid
CID 135358599
4-Bromo-1-[[4-[2-hydroxyethyl(methyl)carbamoyl]phenyl]methyl]-6-phenoxyindole-2-carboxylic acid
CID 135358611
4-[(4-Bromo-6-phenoxyindol-1-yl)methyl]benzoic acid
CID 135358619
4-Bromo-1-[(4-carboxyphenyl)methyl]-6-phenoxyindole-2-carboxylic acid
CID 135358647
4-Bromo-1-[[4-[(2-hydroxy-2-methylpropyl)carbamoyl]phenyl]methyl]-6-phenoxyindole-2-carboxylic acid
CID 135358970
Tert-butyl 4-[(4-bromo-6-phenoxyindol-1-yl)methyl]benzoate
CID 142453983
4-Bromo-6-phenoxy-1-[[4-(piperazine-1-carbonyl)phenyl]methyl]indole-2-carboxylic acid
CID 142454033
4-Bromo-1-[[4-[(1-methylpyrrolidin-3-yl)carbamoyl]phenyl]methyl]-6-phenoxyindole-2-carboxylic acid
CID 142454100
4-Bromo-1-[[4-(4-methylpiperazine-1-carbonyl)phenyl]methyl]-6-phenoxyindole-2-carboxylic acid
CID 142454142

Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-[(4-carboxyphenyl)methyl]-6-phenoxyindole-2-carboxylic acid;4-bromo-1-[[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methyl]-6-phenoxyindole-2-carboxylic acid?
The IUPAC name of 4-bromo-1-[(4-carboxyphenyl)methyl]-6-phenoxyindole-2-carboxylic acid;4-bromo-1-[[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methyl]-6-phenoxyindole-2-carboxylic acid (CID 159312650) is 4-bromo-1-[(4-carboxyphenyl)methyl]-6-phenoxyindole-2-carboxylic acid;4-bromo-1-[[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methyl]-6-phenoxyindole-2-carboxylic acid.
What is the SMILES notation for 4-bromo-1-[(4-carboxyphenyl)methyl]-6-phenoxyindole-2-carboxylic acid;4-bromo-1-[[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methyl]-6-phenoxyindole-2-carboxylic acid?
The canonical SMILES for 4-bromo-1-[(4-carboxyphenyl)methyl]-6-phenoxyindole-2-carboxylic acid;4-bromo-1-[[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methyl]-6-phenoxyindole-2-carboxylic acid is CC(C)(C)OC(=O)c1ccc(Cn2c(C(=O)O)cc3c(Br)cc(Oc4ccccc4)cc32)cc1.O=C(O)c1ccc(Cn2c(C(=O)O)cc3c(Br)cc(Oc4ccccc4)cc32)cc1.
What is the InChIKey of 4-bromo-1-[(4-carboxyphenyl)methyl]-6-phenoxyindole-2-carboxylic acid;4-bromo-1-[[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methyl]-6-phenoxyindole-2-carboxylic acid?
The InChIKey is LCSZAWXCARYJLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24BrNO5.C23H16BrNO5/c1-27(2,3)34-26(32)18-11-9-17(10-12-18)16-29-23-14-20(33-19-7-5-4-6-8-19)13-22(28)21(23)15-24(29)25(30)31;24-19-10-17(30-16-4-2-1-3-5-16)11-20-18(19)12-21(23(28)29)25(20)13-14-6-8-15(9-7-14)22(26)27/h4-15H,16H2,1-3H3,(H,30,31);1-12H,13H2,(H,26,27)(H,28,29).
What are the key properties of 4-bromo-1-[(4-carboxyphenyl)methyl]-6-phenoxyindole-2-carboxylic acid;4-bromo-1-[[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methyl]-6-phenoxyindole-2-carboxylic acid?
4-bromo-1-[(4-carboxyphenyl)methyl]-6-phenoxyindole-2-carboxylic acid;4-bromo-1-[[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methyl]-6-phenoxyindole-2-carboxylic acid has a molecular weight of 988.68 g/mol, XLogP of 12.54, 12 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-[(4-carboxyphenyl)methyl]-6-phenoxyindole-2-carboxylic acid;4-bromo-1-[[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methyl]-6-phenoxyindole-2-carboxylic acid is sourced from PubChem (CID 159312650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).