4-bromo-6-phenoxy-1-[[4-(2H-tetrazol-5-yl)phenyl]methyl]indole-2-carboxylic acid

C23H16BrN5O3 — CID 135358019

IUPAC4-bromo-6-phenoxy-1-[[4-(2H-tetrazol-5-yl)phenyl]methyl]indole-2-carboxylic acid
SMILESO=C(O)c1cc2c(Br)cc(Oc3ccccc3)cc2n1Cc1ccc(-c2nn[nH]n2)cc1
InChIInChI=1S/C23H16BrN5O3/c24-19-10-17(32-16-4-2-1-3-5-16)11-20-18(19)12-21(23(30)31)29(20)13-14-6-8-15(9-7-14)22-25-27-28-26-22/h1-12H,13H2,(H,30,31)(H,25,26,27,28)
InChIKeyIIRUMJSHMJQLDF-UHFFFAOYSA-N
MW490.32 g/mol
LogP5.12
Rot. Bonds6

About 4-bromo-6-phenoxy-1-[[4-(2H-tetrazol-5-yl)phenyl]methyl]indole-2-carboxylic acid

4-bromo-6-phenoxy-1-[[4-(2H-tetrazol-5-yl)phenyl]methyl]indole-2-carboxylic acid (PubChem CID 135358019) has the molecular formula C23H16BrN5O3 and a molecular weight of 490.32 g/mol. Its IUPAC name is 4-bromo-6-phenoxy-1-[[4-(2H-tetrazol-5-yl)phenyl]methyl]indole-2-carboxylic acid.

Molecular Properties

Compound Name4-bromo-6-phenoxy-1-[[4-(2H-tetrazol-5-yl)phenyl]methyl]indole-2-carboxylic acid
PubChem CID135358019
Molecular FormulaC23H16BrN5O3
Molecular Weight490.32 g/mol
Exact Mass489.04
IUPAC Name4-bromo-6-phenoxy-1-[[4-(2H-tetrazol-5-yl)phenyl]methyl]indole-2-carboxylic acid
SMILESO=C(O)c1cc2c(Br)cc(Oc3ccccc3)cc2n1Cc1ccc(-c2nn[nH]n2)cc1
InChIInChI=1S/C23H16BrN5O3/c24-19-10-17(32-16-4-2-1-3-5-16)11-20-18(19)12-21(23(30)31)29(20)13-14-6-8-15(9-7-14)22-25-27-28-26-22/h1-12H,13H2,(H,30,31)(H,25,26,27,28)
InChIKeyIIRUMJSHMJQLDF-UHFFFAOYSA-N
XLogP5.12
TPSA105.92 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.32
LogP ≤ 55.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-6-phenoxy-1-[[4-(2H-tetrazol-5-yl)phenyl]methyl]indole-2-carboxylic acid?
The IUPAC name of 4-bromo-6-phenoxy-1-[[4-(2H-tetrazol-5-yl)phenyl]methyl]indole-2-carboxylic acid (CID 135358019) is 4-bromo-6-phenoxy-1-[[4-(2H-tetrazol-5-yl)phenyl]methyl]indole-2-carboxylic acid.
What is the SMILES notation for 4-bromo-6-phenoxy-1-[[4-(2H-tetrazol-5-yl)phenyl]methyl]indole-2-carboxylic acid?
The canonical SMILES for 4-bromo-6-phenoxy-1-[[4-(2H-tetrazol-5-yl)phenyl]methyl]indole-2-carboxylic acid is O=C(O)c1cc2c(Br)cc(Oc3ccccc3)cc2n1Cc1ccc(-c2nn[nH]n2)cc1.
What is the InChIKey of 4-bromo-6-phenoxy-1-[[4-(2H-tetrazol-5-yl)phenyl]methyl]indole-2-carboxylic acid?
The InChIKey is IIRUMJSHMJQLDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16BrN5O3/c24-19-10-17(32-16-4-2-1-3-5-16)11-20-18(19)12-21(23(30)31)29(20)13-14-6-8-15(9-7-14)22-25-27-28-26-22/h1-12H,13H2,(H,30,31)(H,25,26,27,28).
What are the key properties of 4-bromo-6-phenoxy-1-[[4-(2H-tetrazol-5-yl)phenyl]methyl]indole-2-carboxylic acid?
4-bromo-6-phenoxy-1-[[4-(2H-tetrazol-5-yl)phenyl]methyl]indole-2-carboxylic acid has a molecular weight of 490.32 g/mol, XLogP of 5.12, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-6-phenoxy-1-[[4-(2H-tetrazol-5-yl)phenyl]methyl]indole-2-carboxylic acid is sourced from PubChem (CID 135358019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).