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

C27H25BrN2O6 — CID 135358386

IUPAC1-[[4-[bis(2-hydroxyethyl)carbamoyl]phenyl]methyl]-4-bromo-6-phenoxyindole-2-carboxylic acid
SMILESO=C(O)c1cc2c(Br)cc(Oc3ccccc3)cc2n1Cc1ccc(C(=O)N(CCO)CCO)cc1
InChIInChI=1S/C27H25BrN2O6/c28-23-14-21(36-20-4-2-1-3-5-20)15-24-22(23)16-25(27(34)35)30(24)17-18-6-8-19(9-7-18)26(33)29(10-12-31)11-13-32/h1-9,14-16,31-32H,10-13,17H2,(H,34,35)
InChIKeyYFKMBSWCGLCWCI-UHFFFAOYSA-N
MW553.41 g/mol
LogP4.37
Rot. Bonds10

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

1-[[4-[bis(2-hydroxyethyl)carbamoyl]phenyl]methyl]-4-bromo-6-phenoxyindole-2-carboxylic acid (PubChem CID 135358386) has the molecular formula C27H25BrN2O6 and a molecular weight of 553.41 g/mol. Its IUPAC name is 1-[[4-[bis(2-hydroxyethyl)carbamoyl]phenyl]methyl]-4-bromo-6-phenoxyindole-2-carboxylic acid.

Molecular Properties

Compound Name1-[[4-[bis(2-hydroxyethyl)carbamoyl]phenyl]methyl]-4-bromo-6-phenoxyindole-2-carboxylic acid
PubChem CID135358386
Molecular FormulaC27H25BrN2O6
Molecular Weight553.41 g/mol
Exact Mass552.09
IUPAC Name1-[[4-[bis(2-hydroxyethyl)carbamoyl]phenyl]methyl]-4-bromo-6-phenoxyindole-2-carboxylic acid
SMILESO=C(O)c1cc2c(Br)cc(Oc3ccccc3)cc2n1Cc1ccc(C(=O)N(CCO)CCO)cc1
InChIInChI=1S/C27H25BrN2O6/c28-23-14-21(36-20-4-2-1-3-5-20)15-24-22(23)16-25(27(34)35)30(24)17-18-6-8-19(9-7-18)26(33)29(10-12-31)11-13-32/h1-9,14-16,31-32H,10-13,17H2,(H,34,35)
InChIKeyYFKMBSWCGLCWCI-UHFFFAOYSA-N
XLogP4.37
TPSA112.23 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.41
LogP ≤ 54.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[[4-[bis(2-hydroxyethyl)carbamoyl]phenyl]methyl]-4-bromo-6-phenoxyindole-2-carboxylic acid?
The IUPAC name of 1-[[4-[bis(2-hydroxyethyl)carbamoyl]phenyl]methyl]-4-bromo-6-phenoxyindole-2-carboxylic acid (CID 135358386) is 1-[[4-[bis(2-hydroxyethyl)carbamoyl]phenyl]methyl]-4-bromo-6-phenoxyindole-2-carboxylic acid.
What is the SMILES notation for 1-[[4-[bis(2-hydroxyethyl)carbamoyl]phenyl]methyl]-4-bromo-6-phenoxyindole-2-carboxylic acid?
The canonical SMILES for 1-[[4-[bis(2-hydroxyethyl)carbamoyl]phenyl]methyl]-4-bromo-6-phenoxyindole-2-carboxylic acid is O=C(O)c1cc2c(Br)cc(Oc3ccccc3)cc2n1Cc1ccc(C(=O)N(CCO)CCO)cc1.
What is the InChIKey of 1-[[4-[bis(2-hydroxyethyl)carbamoyl]phenyl]methyl]-4-bromo-6-phenoxyindole-2-carboxylic acid?
The InChIKey is YFKMBSWCGLCWCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25BrN2O6/c28-23-14-21(36-20-4-2-1-3-5-20)15-24-22(23)16-25(27(34)35)30(24)17-18-6-8-19(9-7-18)26(33)29(10-12-31)11-13-32/h1-9,14-16,31-32H,10-13,17H2,(H,34,35).
What are the key properties of 1-[[4-[bis(2-hydroxyethyl)carbamoyl]phenyl]methyl]-4-bromo-6-phenoxyindole-2-carboxylic acid?
1-[[4-[bis(2-hydroxyethyl)carbamoyl]phenyl]methyl]-4-bromo-6-phenoxyindole-2-carboxylic acid has a molecular weight of 553.41 g/mol, XLogP of 4.37, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-[bis(2-hydroxyethyl)carbamoyl]phenyl]methyl]-4-bromo-6-phenoxyindole-2-carboxylic acid is sourced from PubChem (CID 135358386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).