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

C49H40Br2N2O8 — CID 159806690

IUPAC4-bromo-1-[[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methyl]-6-phenoxyindole-2-carboxylic acid;4-[(4-bromo-6-phenoxyindol-1-yl)methyl]benzoic acid
SMILESCC(C)(C)OC(=O)c1ccc(Cn2c(C(=O)O)cc3c(Br)cc(Oc4ccccc4)cc32)cc1.O=C(O)c1ccc(Cn2ccc3c(Br)cc(Oc4ccccc4)cc32)cc1
InChIInChI=1S/C27H24BrNO5.C22H16BrNO3/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;23-20-12-18(27-17-4-2-1-3-5-17)13-21-19(20)10-11-24(21)14-15-6-8-16(9-7-15)22(25)26/h4-15H,16H2,1-3H3,(H,30,31);1-13H,14H2,(H,25,26)
InChIKeyNKMHXLNXERFORG-UHFFFAOYSA-N
MW944.67 g/mol
LogP12.84
Rot. Bonds11

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

4-bromo-1-[[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methyl]-6-phenoxyindole-2-carboxylic acid;4-[(4-bromo-6-phenoxyindol-1-yl)methyl]benzoic acid (PubChem CID 159806690) has the molecular formula C49H40Br2N2O8 and a molecular weight of 944.67 g/mol. Its IUPAC name is 4-bromo-1-[[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methyl]-6-phenoxyindole-2-carboxylic acid;4-[(4-bromo-6-phenoxyindol-1-yl)methyl]benzoic acid.

Molecular Properties

Compound Name4-bromo-1-[[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methyl]-6-phenoxyindole-2-carboxylic acid;4-[(4-bromo-6-phenoxyindol-1-yl)methyl]benzoic acid
PubChem CID159806690
Molecular FormulaC49H40Br2N2O8
Molecular Weight944.67 g/mol
Exact Mass942.12
IUPAC Name4-bromo-1-[[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methyl]-6-phenoxyindole-2-carboxylic acid;4-[(4-bromo-6-phenoxyindol-1-yl)methyl]benzoic acid
SMILESCC(C)(C)OC(=O)c1ccc(Cn2c(C(=O)O)cc3c(Br)cc(Oc4ccccc4)cc32)cc1.O=C(O)c1ccc(Cn2ccc3c(Br)cc(Oc4ccccc4)cc32)cc1
InChIInChI=1S/C27H24BrNO5.C22H16BrNO3/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;23-20-12-18(27-17-4-2-1-3-5-17)13-21-19(20)10-11-24(21)14-15-6-8-16(9-7-15)22(25)26/h4-15H,16H2,1-3H3,(H,30,31);1-13H,14H2,(H,25,26)
InChIKeyNKMHXLNXERFORG-UHFFFAOYSA-N
XLogP12.84
TPSA129.22 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500944.67
LogP ≤ 512.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 4-bromo-1-[[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methyl]-6-phenoxyindole-2-carboxylic acid;4-[(4-bromo-6-phenoxyindol-1-yl)methyl]benzoic 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-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methyl]-6-phenoxyindole-2-carboxylic acid;4-[(4-bromo-6-phenoxyindol-1-yl)methyl]benzoic acid?
The IUPAC name of 4-bromo-1-[[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methyl]-6-phenoxyindole-2-carboxylic acid;4-[(4-bromo-6-phenoxyindol-1-yl)methyl]benzoic acid (CID 159806690) is 4-bromo-1-[[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methyl]-6-phenoxyindole-2-carboxylic acid;4-[(4-bromo-6-phenoxyindol-1-yl)methyl]benzoic acid.
What is the SMILES notation for 4-bromo-1-[[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methyl]-6-phenoxyindole-2-carboxylic acid;4-[(4-bromo-6-phenoxyindol-1-yl)methyl]benzoic acid?
The canonical SMILES for 4-bromo-1-[[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methyl]-6-phenoxyindole-2-carboxylic acid;4-[(4-bromo-6-phenoxyindol-1-yl)methyl]benzoic acid is CC(C)(C)OC(=O)c1ccc(Cn2c(C(=O)O)cc3c(Br)cc(Oc4ccccc4)cc32)cc1.O=C(O)c1ccc(Cn2ccc3c(Br)cc(Oc4ccccc4)cc32)cc1.
What is the InChIKey of 4-bromo-1-[[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methyl]-6-phenoxyindole-2-carboxylic acid;4-[(4-bromo-6-phenoxyindol-1-yl)methyl]benzoic acid?
The InChIKey is NKMHXLNXERFORG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24BrNO5.C22H16BrNO3/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;23-20-12-18(27-17-4-2-1-3-5-17)13-21-19(20)10-11-24(21)14-15-6-8-16(9-7-15)22(25)26/h4-15H,16H2,1-3H3,(H,30,31);1-13H,14H2,(H,25,26).
What are the key properties of 4-bromo-1-[[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methyl]-6-phenoxyindole-2-carboxylic acid;4-[(4-bromo-6-phenoxyindol-1-yl)methyl]benzoic acid?
4-bromo-1-[[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methyl]-6-phenoxyindole-2-carboxylic acid;4-[(4-bromo-6-phenoxyindol-1-yl)methyl]benzoic acid has a molecular weight of 944.67 g/mol, XLogP of 12.84, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-[[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methyl]-6-phenoxyindole-2-carboxylic acid;4-[(4-bromo-6-phenoxyindol-1-yl)methyl]benzoic acid is sourced from PubChem (CID 159806690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).