2-[[2-chloro-4-(3-ethyl-1H-indol-5-yl)-6-fluorophenyl]carbamoyl]benzoic acid

C24H18ClFN2O3 — CID 54591590

IUPAC2-[[2-chloro-4-(3-ethyl-1H-indol-5-yl)-6-fluorophenyl]carbamoyl]benzoic acid
SMILESCCc1c[nH]c2ccc(-c3cc(F)c(NC(=O)c4ccccc4C(=O)O)c(Cl)c3)cc12
InChIInChI=1S/C24H18ClFN2O3/c1-2-13-12-27-21-8-7-14(9-18(13)21)15-10-19(25)22(20(26)11-15)28-23(29)16-5-3-4-6-17(16)24(30)31/h3-12,27H,2H2,1H3,(H,28,29)(H,30,31)
InChIKeyZDWLTOJLPBNWPK-UHFFFAOYSA-N
MW436.87 g/mol
LogP6.14
Rot. Bonds5

About 2-[[2-chloro-4-(3-ethyl-1H-indol-5-yl)-6-fluorophenyl]carbamoyl]benzoic acid

2-[[2-chloro-4-(3-ethyl-1H-indol-5-yl)-6-fluorophenyl]carbamoyl]benzoic acid (PubChem CID 54591590) has the molecular formula C24H18ClFN2O3 and a molecular weight of 436.87 g/mol. Its IUPAC name is 2-[[2-chloro-4-(3-ethyl-1H-indol-5-yl)-6-fluorophenyl]carbamoyl]benzoic acid.

Molecular Properties

Compound Name2-[[2-chloro-4-(3-ethyl-1H-indol-5-yl)-6-fluorophenyl]carbamoyl]benzoic acid
PubChem CID54591590
Molecular FormulaC24H18ClFN2O3
Molecular Weight436.87 g/mol
Exact Mass436.10
IUPAC Name2-[[2-chloro-4-(3-ethyl-1H-indol-5-yl)-6-fluorophenyl]carbamoyl]benzoic acid
SMILESCCc1c[nH]c2ccc(-c3cc(F)c(NC(=O)c4ccccc4C(=O)O)c(Cl)c3)cc12
InChIInChI=1S/C24H18ClFN2O3/c1-2-13-12-27-21-8-7-14(9-18(13)21)15-10-19(25)22(20(26)11-15)28-23(29)16-5-3-4-6-17(16)24(30)31/h3-12,27H,2H2,1H3,(H,28,29)(H,30,31)
InChIKeyZDWLTOJLPBNWPK-UHFFFAOYSA-N
XLogP6.14
TPSA82.19 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.87
LogP ≤ 56.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-chloro-4-(3-ethyl-1H-indol-5-yl)-6-fluorophenyl]carbamoyl]benzoic acid?
The IUPAC name of 2-[[2-chloro-4-(3-ethyl-1H-indol-5-yl)-6-fluorophenyl]carbamoyl]benzoic acid (CID 54591590) is 2-[[2-chloro-4-(3-ethyl-1H-indol-5-yl)-6-fluorophenyl]carbamoyl]benzoic acid.
What is the SMILES notation for 2-[[2-chloro-4-(3-ethyl-1H-indol-5-yl)-6-fluorophenyl]carbamoyl]benzoic acid?
The canonical SMILES for 2-[[2-chloro-4-(3-ethyl-1H-indol-5-yl)-6-fluorophenyl]carbamoyl]benzoic acid is CCc1c[nH]c2ccc(-c3cc(F)c(NC(=O)c4ccccc4C(=O)O)c(Cl)c3)cc12.
What is the InChIKey of 2-[[2-chloro-4-(3-ethyl-1H-indol-5-yl)-6-fluorophenyl]carbamoyl]benzoic acid?
The InChIKey is ZDWLTOJLPBNWPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18ClFN2O3/c1-2-13-12-27-21-8-7-14(9-18(13)21)15-10-19(25)22(20(26)11-15)28-23(29)16-5-3-4-6-17(16)24(30)31/h3-12,27H,2H2,1H3,(H,28,29)(H,30,31).
What are the key properties of 2-[[2-chloro-4-(3-ethyl-1H-indol-5-yl)-6-fluorophenyl]carbamoyl]benzoic acid?
2-[[2-chloro-4-(3-ethyl-1H-indol-5-yl)-6-fluorophenyl]carbamoyl]benzoic acid has a molecular weight of 436.87 g/mol, XLogP of 6.14, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-chloro-4-(3-ethyl-1H-indol-5-yl)-6-fluorophenyl]carbamoyl]benzoic acid is sourced from PubChem (CID 54591590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).