2-[5-bromo-2-(2-phenylbenzoyl)-1H-indol-3-yl]acetic acid

C23H16BrNO3 — CID 68979043

IUPAC2-[5-bromo-2-(2-phenylbenzoyl)-1H-indol-3-yl]acetic acid
SMILESO=C(O)Cc1c(C(=O)c2ccccc2-c2ccccc2)[nH]c2ccc(Br)cc12
InChIInChI=1S/C23H16BrNO3/c24-15-10-11-20-18(12-15)19(13-21(26)27)22(25-20)23(28)17-9-5-4-8-16(17)14-6-2-1-3-7-14/h1-12,25H,13H2,(H,26,27)
InChIKeyUPIFCQKBXOUZIQ-UHFFFAOYSA-N
MW434.29 g/mol
LogP5.46
Rot. Bonds5

About 2-[5-bromo-2-(2-phenylbenzoyl)-1H-indol-3-yl]acetic acid

2-[5-bromo-2-(2-phenylbenzoyl)-1H-indol-3-yl]acetic acid (PubChem CID 68979043) has the molecular formula C23H16BrNO3 and a molecular weight of 434.29 g/mol. Its IUPAC name is 2-[5-bromo-2-(2-phenylbenzoyl)-1H-indol-3-yl]acetic acid.

Molecular Properties

Compound Name2-[5-bromo-2-(2-phenylbenzoyl)-1H-indol-3-yl]acetic acid
PubChem CID68979043
Molecular FormulaC23H16BrNO3
Molecular Weight434.29 g/mol
Exact Mass433.03
IUPAC Name2-[5-bromo-2-(2-phenylbenzoyl)-1H-indol-3-yl]acetic acid
SMILESO=C(O)Cc1c(C(=O)c2ccccc2-c2ccccc2)[nH]c2ccc(Br)cc12
InChIInChI=1S/C23H16BrNO3/c24-15-10-11-20-18(12-15)19(13-21(26)27)22(25-20)23(28)17-9-5-4-8-16(17)14-6-2-1-3-7-14/h1-12,25H,13H2,(H,26,27)
InChIKeyUPIFCQKBXOUZIQ-UHFFFAOYSA-N
XLogP5.46
TPSA70.16 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.29
LogP ≤ 55.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[5-bromo-2-(2-phenylbenzoyl)-1H-indol-3-yl]acetic acid?
The IUPAC name of 2-[5-bromo-2-(2-phenylbenzoyl)-1H-indol-3-yl]acetic acid (CID 68979043) is 2-[5-bromo-2-(2-phenylbenzoyl)-1H-indol-3-yl]acetic acid.
What is the SMILES notation for 2-[5-bromo-2-(2-phenylbenzoyl)-1H-indol-3-yl]acetic acid?
The canonical SMILES for 2-[5-bromo-2-(2-phenylbenzoyl)-1H-indol-3-yl]acetic acid is O=C(O)Cc1c(C(=O)c2ccccc2-c2ccccc2)[nH]c2ccc(Br)cc12.
What is the InChIKey of 2-[5-bromo-2-(2-phenylbenzoyl)-1H-indol-3-yl]acetic acid?
The InChIKey is UPIFCQKBXOUZIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16BrNO3/c24-15-10-11-20-18(12-15)19(13-21(26)27)22(25-20)23(28)17-9-5-4-8-16(17)14-6-2-1-3-7-14/h1-12,25H,13H2,(H,26,27).
What are the key properties of 2-[5-bromo-2-(2-phenylbenzoyl)-1H-indol-3-yl]acetic acid?
2-[5-bromo-2-(2-phenylbenzoyl)-1H-indol-3-yl]acetic acid has a molecular weight of 434.29 g/mol, XLogP of 5.46, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-bromo-2-(2-phenylbenzoyl)-1H-indol-3-yl]acetic acid is sourced from PubChem (CID 68979043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).