2-[[2-[5-(4-fluorophenyl)-1H-indol-3-yl]acetyl]amino]-4-methylbenzoic acid

C24H19FN2O3 — CID 10272441

IUPAC2-[[2-[5-(4-fluorophenyl)-1H-indol-3-yl]acetyl]amino]-4-methylbenzoic acid
SMILESCc1ccc(C(=O)O)c(NC(=O)Cc2c[nH]c3ccc(-c4ccc(F)cc4)cc23)c1
InChIInChI=1S/C24H19FN2O3/c1-14-2-8-19(24(29)30)22(10-14)27-23(28)12-17-13-26-21-9-5-16(11-20(17)21)15-3-6-18(25)7-4-15/h2-11,13,26H,12H2,1H3,(H,27,28)(H,29,30)
InChIKeyFESYXBQTFDYYTL-UHFFFAOYSA-N
MW402.43 g/mol
LogP5.16
Rot. Bonds5

About 2-[[2-[5-(4-fluorophenyl)-1H-indol-3-yl]acetyl]amino]-4-methylbenzoic acid

2-[[2-[5-(4-fluorophenyl)-1H-indol-3-yl]acetyl]amino]-4-methylbenzoic acid (PubChem CID 10272441) has the molecular formula C24H19FN2O3 and a molecular weight of 402.43 g/mol. Its IUPAC name is 2-[[2-[5-(4-fluorophenyl)-1H-indol-3-yl]acetyl]amino]-4-methylbenzoic acid.

Molecular Properties

Compound Name2-[[2-[5-(4-fluorophenyl)-1H-indol-3-yl]acetyl]amino]-4-methylbenzoic acid
PubChem CID10272441
Molecular FormulaC24H19FN2O3
Molecular Weight402.43 g/mol
Exact Mass402.14
IUPAC Name2-[[2-[5-(4-fluorophenyl)-1H-indol-3-yl]acetyl]amino]-4-methylbenzoic acid
SMILESCc1ccc(C(=O)O)c(NC(=O)Cc2c[nH]c3ccc(-c4ccc(F)cc4)cc23)c1
InChIInChI=1S/C24H19FN2O3/c1-14-2-8-19(24(29)30)22(10-14)27-23(28)12-17-13-26-21-9-5-16(11-20(17)21)15-3-6-18(25)7-4-15/h2-11,13,26H,12H2,1H3,(H,27,28)(H,29,30)
InChIKeyFESYXBQTFDYYTL-UHFFFAOYSA-N
XLogP5.16
TPSA82.19 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.43
LogP ≤ 55.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-[5-(4-fluorophenyl)-1H-indol-3-yl]acetyl]amino]-4-methylbenzoic acid?
The IUPAC name of 2-[[2-[5-(4-fluorophenyl)-1H-indol-3-yl]acetyl]amino]-4-methylbenzoic acid (CID 10272441) is 2-[[2-[5-(4-fluorophenyl)-1H-indol-3-yl]acetyl]amino]-4-methylbenzoic acid.
What is the SMILES notation for 2-[[2-[5-(4-fluorophenyl)-1H-indol-3-yl]acetyl]amino]-4-methylbenzoic acid?
The canonical SMILES for 2-[[2-[5-(4-fluorophenyl)-1H-indol-3-yl]acetyl]amino]-4-methylbenzoic acid is Cc1ccc(C(=O)O)c(NC(=O)Cc2c[nH]c3ccc(-c4ccc(F)cc4)cc23)c1.
What is the InChIKey of 2-[[2-[5-(4-fluorophenyl)-1H-indol-3-yl]acetyl]amino]-4-methylbenzoic acid?
The InChIKey is FESYXBQTFDYYTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19FN2O3/c1-14-2-8-19(24(29)30)22(10-14)27-23(28)12-17-13-26-21-9-5-16(11-20(17)21)15-3-6-18(25)7-4-15/h2-11,13,26H,12H2,1H3,(H,27,28)(H,29,30).
What are the key properties of 2-[[2-[5-(4-fluorophenyl)-1H-indol-3-yl]acetyl]amino]-4-methylbenzoic acid?
2-[[2-[5-(4-fluorophenyl)-1H-indol-3-yl]acetyl]amino]-4-methylbenzoic acid has a molecular weight of 402.43 g/mol, XLogP of 5.16, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[5-(4-fluorophenyl)-1H-indol-3-yl]acetyl]amino]-4-methylbenzoic acid is sourced from PubChem (CID 10272441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).