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

C27H24BrNO5 — CID 135357963

IUPAC4-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
InChIInChI=1S/C27H24BrNO5/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/h4-15H,16H2,1-3H3,(H,30,31)
InChIKeyBXNCERMCCHSMHJ-UHFFFAOYSA-N
MW522.40 g/mol
LogP6.90
Rot. Bonds6

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

4-bromo-1-[[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methyl]-6-phenoxyindole-2-carboxylic acid (PubChem CID 135357963) has the molecular formula C27H24BrNO5 and a molecular weight of 522.40 g/mol. Its IUPAC name is 4-bromo-1-[[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methyl]-6-phenoxyindole-2-carboxylic acid.

Molecular Properties

Compound Name4-bromo-1-[[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methyl]-6-phenoxyindole-2-carboxylic acid
PubChem CID135357963
Molecular FormulaC27H24BrNO5
Molecular Weight522.40 g/mol
Exact Mass521.08
IUPAC Name4-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
InChIInChI=1S/C27H24BrNO5/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/h4-15H,16H2,1-3H3,(H,30,31)
InChIKeyBXNCERMCCHSMHJ-UHFFFAOYSA-N
XLogP6.90
TPSA77.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.40
LogP ≤ 56.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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?
The IUPAC name of 4-bromo-1-[[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methyl]-6-phenoxyindole-2-carboxylic acid (CID 135357963) is 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-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methyl]-6-phenoxyindole-2-carboxylic acid?
The canonical SMILES for 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.
What is the InChIKey of 4-bromo-1-[[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methyl]-6-phenoxyindole-2-carboxylic acid?
The InChIKey is BXNCERMCCHSMHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24BrNO5/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/h4-15H,16H2,1-3H3,(H,30,31).
What are the key properties of 4-bromo-1-[[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]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 522.40 g/mol, XLogP of 6.90, 6 rotatable bonds, 1 hydrogen bond donors, and 5 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 is sourced from PubChem (CID 135357963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).