4-bromo-6-phenoxy-1-[[4-(pyridin-3-ylcarbamoyl)phenyl]methyl]indole-2-carboxylic acid

C28H20BrN3O4 — CID 135358578

IUPAC4-bromo-6-phenoxy-1-[[4-(pyridin-3-ylcarbamoyl)phenyl]methyl]indole-2-carboxylic acid
SMILESO=C(Nc1cccnc1)c1ccc(Cn2c(C(=O)O)cc3c(Br)cc(Oc4ccccc4)cc32)cc1
InChIInChI=1S/C28H20BrN3O4/c29-24-13-22(36-21-6-2-1-3-7-21)14-25-23(24)15-26(28(34)35)32(25)17-18-8-10-19(11-9-18)27(33)31-20-5-4-12-30-16-20/h1-16H,17H2,(H,31,33)(H,34,35)
InChIKeyZEPVGSFDEXZDGX-UHFFFAOYSA-N
MW542.39 g/mol
LogP6.59
Rot. Bonds7

About 4-bromo-6-phenoxy-1-[[4-(pyridin-3-ylcarbamoyl)phenyl]methyl]indole-2-carboxylic acid

4-bromo-6-phenoxy-1-[[4-(pyridin-3-ylcarbamoyl)phenyl]methyl]indole-2-carboxylic acid (PubChem CID 135358578) has the molecular formula C28H20BrN3O4 and a molecular weight of 542.39 g/mol. Its IUPAC name is 4-bromo-6-phenoxy-1-[[4-(pyridin-3-ylcarbamoyl)phenyl]methyl]indole-2-carboxylic acid.

Molecular Properties

Compound Name4-bromo-6-phenoxy-1-[[4-(pyridin-3-ylcarbamoyl)phenyl]methyl]indole-2-carboxylic acid
PubChem CID135358578
Molecular FormulaC28H20BrN3O4
Molecular Weight542.39 g/mol
Exact Mass541.06
IUPAC Name4-bromo-6-phenoxy-1-[[4-(pyridin-3-ylcarbamoyl)phenyl]methyl]indole-2-carboxylic acid
SMILESO=C(Nc1cccnc1)c1ccc(Cn2c(C(=O)O)cc3c(Br)cc(Oc4ccccc4)cc32)cc1
InChIInChI=1S/C28H20BrN3O4/c29-24-13-22(36-21-6-2-1-3-7-21)14-25-23(24)15-26(28(34)35)32(25)17-18-8-10-19(11-9-18)27(33)31-20-5-4-12-30-16-20/h1-16H,17H2,(H,31,33)(H,34,35)
InChIKeyZEPVGSFDEXZDGX-UHFFFAOYSA-N
XLogP6.59
TPSA93.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.39
LogP ≤ 56.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-6-phenoxy-1-[[4-(pyridin-3-ylcarbamoyl)phenyl]methyl]indole-2-carboxylic acid?
The IUPAC name of 4-bromo-6-phenoxy-1-[[4-(pyridin-3-ylcarbamoyl)phenyl]methyl]indole-2-carboxylic acid (CID 135358578) is 4-bromo-6-phenoxy-1-[[4-(pyridin-3-ylcarbamoyl)phenyl]methyl]indole-2-carboxylic acid.
What is the SMILES notation for 4-bromo-6-phenoxy-1-[[4-(pyridin-3-ylcarbamoyl)phenyl]methyl]indole-2-carboxylic acid?
The canonical SMILES for 4-bromo-6-phenoxy-1-[[4-(pyridin-3-ylcarbamoyl)phenyl]methyl]indole-2-carboxylic acid is O=C(Nc1cccnc1)c1ccc(Cn2c(C(=O)O)cc3c(Br)cc(Oc4ccccc4)cc32)cc1.
What is the InChIKey of 4-bromo-6-phenoxy-1-[[4-(pyridin-3-ylcarbamoyl)phenyl]methyl]indole-2-carboxylic acid?
The InChIKey is ZEPVGSFDEXZDGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H20BrN3O4/c29-24-13-22(36-21-6-2-1-3-7-21)14-25-23(24)15-26(28(34)35)32(25)17-18-8-10-19(11-9-18)27(33)31-20-5-4-12-30-16-20/h1-16H,17H2,(H,31,33)(H,34,35).
What are the key properties of 4-bromo-6-phenoxy-1-[[4-(pyridin-3-ylcarbamoyl)phenyl]methyl]indole-2-carboxylic acid?
4-bromo-6-phenoxy-1-[[4-(pyridin-3-ylcarbamoyl)phenyl]methyl]indole-2-carboxylic acid has a molecular weight of 542.39 g/mol, XLogP of 6.59, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-6-phenoxy-1-[[4-(pyridin-3-ylcarbamoyl)phenyl]methyl]indole-2-carboxylic acid is sourced from PubChem (CID 135358578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).