4-[2-(1-benzhydryl-2-methyl-5-phenylindol-3-yl)ethoxy]benzoic acid

C37H31NO3 — CID 11706512

IUPAC4-[2-(1-benzhydryl-2-methyl-5-phenylindol-3-yl)ethoxy]benzoic acid
SMILESCc1c(CCOc2ccc(C(=O)O)cc2)c2cc(-c3ccccc3)ccc2n1C(c1ccccc1)c1ccccc1
InChIInChI=1S/C37H31NO3/c1-26-33(23-24-41-32-20-17-30(18-21-32)37(39)40)34-25-31(27-11-5-2-6-12-27)19-22-35(34)38(26)36(28-13-7-3-8-14-28)29-15-9-4-10-16-29/h2-22,25,36H,23-24H2,1H3,(H,39,40)
InChIKeyLMTFOQIKHRMXRN-UHFFFAOYSA-N
MW537.66 g/mol
LogP8.57
Rot. Bonds9

About 4-[2-(1-benzhydryl-2-methyl-5-phenylindol-3-yl)ethoxy]benzoic acid

4-[2-(1-benzhydryl-2-methyl-5-phenylindol-3-yl)ethoxy]benzoic acid (PubChem CID 11706512) has the molecular formula C37H31NO3 and a molecular weight of 537.66 g/mol. Its IUPAC name is 4-[2-(1-benzhydryl-2-methyl-5-phenylindol-3-yl)ethoxy]benzoic acid.

Molecular Properties

Compound Name4-[2-(1-benzhydryl-2-methyl-5-phenylindol-3-yl)ethoxy]benzoic acid
PubChem CID11706512
Molecular FormulaC37H31NO3
Molecular Weight537.66 g/mol
Exact Mass537.23
IUPAC Name4-[2-(1-benzhydryl-2-methyl-5-phenylindol-3-yl)ethoxy]benzoic acid
SMILESCc1c(CCOc2ccc(C(=O)O)cc2)c2cc(-c3ccccc3)ccc2n1C(c1ccccc1)c1ccccc1
InChIInChI=1S/C37H31NO3/c1-26-33(23-24-41-32-20-17-30(18-21-32)37(39)40)34-25-31(27-11-5-2-6-12-27)19-22-35(34)38(26)36(28-13-7-3-8-14-28)29-15-9-4-10-16-29/h2-22,25,36H,23-24H2,1H3,(H,39,40)
InChIKeyLMTFOQIKHRMXRN-UHFFFAOYSA-N
XLogP8.57
TPSA51.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.66
LogP ≤ 58.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(1-benzhydryl-2-methyl-5-phenylindol-3-yl)ethoxy]benzoic acid?
The IUPAC name of 4-[2-(1-benzhydryl-2-methyl-5-phenylindol-3-yl)ethoxy]benzoic acid (CID 11706512) is 4-[2-(1-benzhydryl-2-methyl-5-phenylindol-3-yl)ethoxy]benzoic acid.
What is the SMILES notation for 4-[2-(1-benzhydryl-2-methyl-5-phenylindol-3-yl)ethoxy]benzoic acid?
The canonical SMILES for 4-[2-(1-benzhydryl-2-methyl-5-phenylindol-3-yl)ethoxy]benzoic acid is Cc1c(CCOc2ccc(C(=O)O)cc2)c2cc(-c3ccccc3)ccc2n1C(c1ccccc1)c1ccccc1.
What is the InChIKey of 4-[2-(1-benzhydryl-2-methyl-5-phenylindol-3-yl)ethoxy]benzoic acid?
The InChIKey is LMTFOQIKHRMXRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H31NO3/c1-26-33(23-24-41-32-20-17-30(18-21-32)37(39)40)34-25-31(27-11-5-2-6-12-27)19-22-35(34)38(26)36(28-13-7-3-8-14-28)29-15-9-4-10-16-29/h2-22,25,36H,23-24H2,1H3,(H,39,40).
What are the key properties of 4-[2-(1-benzhydryl-2-methyl-5-phenylindol-3-yl)ethoxy]benzoic acid?
4-[2-(1-benzhydryl-2-methyl-5-phenylindol-3-yl)ethoxy]benzoic acid has a molecular weight of 537.66 g/mol, XLogP of 8.57, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(1-benzhydryl-2-methyl-5-phenylindol-3-yl)ethoxy]benzoic acid is sourced from PubChem (CID 11706512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).