2-[3-[(4-fluorophenyl)-phenylcarbamoyl]indol-1-yl]-4-methoxy-5-phenylmethoxybenzoic acid

C36H27FN2O5 — CID 121362990

IUPAC2-[3-[(4-fluorophenyl)-phenylcarbamoyl]indol-1-yl]-4-methoxy-5-phenylmethoxybenzoic acid
SMILESCOc1cc(-n2cc(C(=O)N(c3ccccc3)c3ccc(F)cc3)c3ccccc32)c(C(=O)O)cc1OCc1ccccc1
InChIInChI=1S/C36H27FN2O5/c1-43-33-21-32(29(36(41)42)20-34(33)44-23-24-10-4-2-5-11-24)38-22-30(28-14-8-9-15-31(28)38)35(40)39(26-12-6-3-7-13-26)27-18-16-25(37)17-19-27/h2-22H,23H2,1H3,(H,41,42)
InChIKeyYEXWJXATZWIUEB-UHFFFAOYSA-N
MW586.62 g/mol
LogP8.03
Rot. Bonds9

About 2-[3-[(4-fluorophenyl)-phenylcarbamoyl]indol-1-yl]-4-methoxy-5-phenylmethoxybenzoic acid

2-[3-[(4-fluorophenyl)-phenylcarbamoyl]indol-1-yl]-4-methoxy-5-phenylmethoxybenzoic acid (PubChem CID 121362990) has the molecular formula C36H27FN2O5 and a molecular weight of 586.62 g/mol. Its IUPAC name is 2-[3-[(4-fluorophenyl)-phenylcarbamoyl]indol-1-yl]-4-methoxy-5-phenylmethoxybenzoic acid.

Molecular Properties

Compound Name2-[3-[(4-fluorophenyl)-phenylcarbamoyl]indol-1-yl]-4-methoxy-5-phenylmethoxybenzoic acid
PubChem CID121362990
Molecular FormulaC36H27FN2O5
Molecular Weight586.62 g/mol
Exact Mass586.19
IUPAC Name2-[3-[(4-fluorophenyl)-phenylcarbamoyl]indol-1-yl]-4-methoxy-5-phenylmethoxybenzoic acid
SMILESCOc1cc(-n2cc(C(=O)N(c3ccccc3)c3ccc(F)cc3)c3ccccc32)c(C(=O)O)cc1OCc1ccccc1
InChIInChI=1S/C36H27FN2O5/c1-43-33-21-32(29(36(41)42)20-34(33)44-23-24-10-4-2-5-11-24)38-22-30(28-14-8-9-15-31(28)38)35(40)39(26-12-6-3-7-13-26)27-18-16-25(37)17-19-27/h2-22H,23H2,1H3,(H,41,42)
InChIKeyYEXWJXATZWIUEB-UHFFFAOYSA-N
XLogP8.03
TPSA81.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.62
LogP ≤ 58.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[(4-fluorophenyl)-phenylcarbamoyl]indol-1-yl]-4-methoxy-5-phenylmethoxybenzoic acid?
The IUPAC name of 2-[3-[(4-fluorophenyl)-phenylcarbamoyl]indol-1-yl]-4-methoxy-5-phenylmethoxybenzoic acid (CID 121362990) is 2-[3-[(4-fluorophenyl)-phenylcarbamoyl]indol-1-yl]-4-methoxy-5-phenylmethoxybenzoic acid.
What is the SMILES notation for 2-[3-[(4-fluorophenyl)-phenylcarbamoyl]indol-1-yl]-4-methoxy-5-phenylmethoxybenzoic acid?
The canonical SMILES for 2-[3-[(4-fluorophenyl)-phenylcarbamoyl]indol-1-yl]-4-methoxy-5-phenylmethoxybenzoic acid is COc1cc(-n2cc(C(=O)N(c3ccccc3)c3ccc(F)cc3)c3ccccc32)c(C(=O)O)cc1OCc1ccccc1.
What is the InChIKey of 2-[3-[(4-fluorophenyl)-phenylcarbamoyl]indol-1-yl]-4-methoxy-5-phenylmethoxybenzoic acid?
The InChIKey is YEXWJXATZWIUEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H27FN2O5/c1-43-33-21-32(29(36(41)42)20-34(33)44-23-24-10-4-2-5-11-24)38-22-30(28-14-8-9-15-31(28)38)35(40)39(26-12-6-3-7-13-26)27-18-16-25(37)17-19-27/h2-22H,23H2,1H3,(H,41,42).
What are the key properties of 2-[3-[(4-fluorophenyl)-phenylcarbamoyl]indol-1-yl]-4-methoxy-5-phenylmethoxybenzoic acid?
2-[3-[(4-fluorophenyl)-phenylcarbamoyl]indol-1-yl]-4-methoxy-5-phenylmethoxybenzoic acid has a molecular weight of 586.62 g/mol, XLogP of 8.03, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(4-fluorophenyl)-phenylcarbamoyl]indol-1-yl]-4-methoxy-5-phenylmethoxybenzoic acid is sourced from PubChem (CID 121362990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).