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

C55H50Br2N2O10 — CID 159531819

IUPAC4-bromo-1-[[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methyl]-6-phenoxyindole-2-carboxylic acid;methyl 4-bromo-1-[[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methyl]-6-phenoxyindole-2-carboxylate
SMILESCC(C)(C)OC(=O)c1ccc(Cn2c(C(=O)O)cc3c(Br)cc(Oc4ccccc4)cc32)cc1.COC(=O)c1cc2c(Br)cc(Oc3ccccc3)cc2n1Cc1ccc(C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C28H26BrNO5.C27H24BrNO5/c1-28(2,3)35-26(31)19-12-10-18(11-13-19)17-30-24-15-21(34-20-8-6-5-7-9-20)14-23(29)22(24)16-25(30)27(32)33-4;1-27(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/h5-16H,17H2,1-4H3;4-15H,16H2,1-3H3,(H,30,31)
InChIKeyMDCAZSILYJGWGK-UHFFFAOYSA-N
MW1058.82 g/mol
LogP13.88
Rot. Bonds12

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

4-bromo-1-[[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methyl]-6-phenoxyindole-2-carboxylic acid;methyl 4-bromo-1-[[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methyl]-6-phenoxyindole-2-carboxylate (PubChem CID 159531819) has the molecular formula C55H50Br2N2O10 and a molecular weight of 1058.82 g/mol. Its IUPAC name is 4-bromo-1-[[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methyl]-6-phenoxyindole-2-carboxylic acid;methyl 4-bromo-1-[[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methyl]-6-phenoxyindole-2-carboxylate.

Molecular Properties

Compound Name4-bromo-1-[[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methyl]-6-phenoxyindole-2-carboxylic acid;methyl 4-bromo-1-[[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methyl]-6-phenoxyindole-2-carboxylate
PubChem CID159531819
Molecular FormulaC55H50Br2N2O10
Molecular Weight1058.82 g/mol
Exact Mass1056.18
IUPAC Name4-bromo-1-[[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methyl]-6-phenoxyindole-2-carboxylic acid;methyl 4-bromo-1-[[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methyl]-6-phenoxyindole-2-carboxylate
SMILESCC(C)(C)OC(=O)c1ccc(Cn2c(C(=O)O)cc3c(Br)cc(Oc4ccccc4)cc32)cc1.COC(=O)c1cc2c(Br)cc(Oc3ccccc3)cc2n1Cc1ccc(C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C28H26BrNO5.C27H24BrNO5/c1-28(2,3)35-26(31)19-12-10-18(11-13-19)17-30-24-15-21(34-20-8-6-5-7-9-20)14-23(29)22(24)16-25(30)27(32)33-4;1-27(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/h5-16H,17H2,1-4H3;4-15H,16H2,1-3H3,(H,30,31)
InChIKeyMDCAZSILYJGWGK-UHFFFAOYSA-N
XLogP13.88
TPSA144.52 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms69
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001058.82
LogP ≤ 513.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze 4-bromo-1-[[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methyl]-6-phenoxyindole-2-carboxylic acid;methyl 4-bromo-1-[[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methyl]-6-phenoxyindole-2-carboxylate 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;methyl 4-bromo-1-[[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methyl]-6-phenoxyindole-2-carboxylate?
The IUPAC name of 4-bromo-1-[[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methyl]-6-phenoxyindole-2-carboxylic acid;methyl 4-bromo-1-[[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methyl]-6-phenoxyindole-2-carboxylate (CID 159531819) is 4-bromo-1-[[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methyl]-6-phenoxyindole-2-carboxylic acid;methyl 4-bromo-1-[[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methyl]-6-phenoxyindole-2-carboxylate.
What is the SMILES notation for 4-bromo-1-[[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methyl]-6-phenoxyindole-2-carboxylic acid;methyl 4-bromo-1-[[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methyl]-6-phenoxyindole-2-carboxylate?
The canonical SMILES for 4-bromo-1-[[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methyl]-6-phenoxyindole-2-carboxylic acid;methyl 4-bromo-1-[[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methyl]-6-phenoxyindole-2-carboxylate is CC(C)(C)OC(=O)c1ccc(Cn2c(C(=O)O)cc3c(Br)cc(Oc4ccccc4)cc32)cc1.COC(=O)c1cc2c(Br)cc(Oc3ccccc3)cc2n1Cc1ccc(C(=O)OC(C)(C)C)cc1.
What is the InChIKey of 4-bromo-1-[[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methyl]-6-phenoxyindole-2-carboxylic acid;methyl 4-bromo-1-[[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methyl]-6-phenoxyindole-2-carboxylate?
The InChIKey is MDCAZSILYJGWGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26BrNO5.C27H24BrNO5/c1-28(2,3)35-26(31)19-12-10-18(11-13-19)17-30-24-15-21(34-20-8-6-5-7-9-20)14-23(29)22(24)16-25(30)27(32)33-4;1-27(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/h5-16H,17H2,1-4H3;4-15H,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;methyl 4-bromo-1-[[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methyl]-6-phenoxyindole-2-carboxylate?
4-bromo-1-[[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methyl]-6-phenoxyindole-2-carboxylic acid;methyl 4-bromo-1-[[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methyl]-6-phenoxyindole-2-carboxylate has a molecular weight of 1058.82 g/mol, XLogP of 13.88, 12 rotatable bonds, 1 hydrogen bond donors, and 11 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;methyl 4-bromo-1-[[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methyl]-6-phenoxyindole-2-carboxylate is sourced from PubChem (CID 159531819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).