4-[(1S)-1-[[1-[(3-chlorophenyl)methyl]-5-fluoroindole-7-carbonyl]amino]ethyl]benzoic acid

C25H20ClFN2O3 — CID 46890616

IUPAC4-[(1S)-1-[[1-[(3-chlorophenyl)methyl]-5-fluoroindole-7-carbonyl]amino]ethyl]benzoic acid
SMILESC[C@H](NC(=O)c1cc(F)cc2ccn(Cc3cccc(Cl)c3)c12)c1ccc(C(=O)O)cc1
InChIInChI=1S/C25H20ClFN2O3/c1-15(17-5-7-18(8-6-17)25(31)32)28-24(30)22-13-21(27)12-19-9-10-29(23(19)22)14-16-3-2-4-20(26)11-16/h2-13,15H,14H2,1H3,(H,28,30)(H,31,32)/t15-/m0/s1
InChIKeyUCTQPNSFBJKPRX-HNNXBMFYSA-N
MW450.90 g/mol
LogP5.67
Rot. Bonds6

About 4-[(1S)-1-[[1-[(3-chlorophenyl)methyl]-5-fluoroindole-7-carbonyl]amino]ethyl]benzoic acid

4-[(1S)-1-[[1-[(3-chlorophenyl)methyl]-5-fluoroindole-7-carbonyl]amino]ethyl]benzoic acid (PubChem CID 46890616) has the molecular formula C25H20ClFN2O3 and a molecular weight of 450.90 g/mol. Its IUPAC name is 4-[(1S)-1-[[1-[(3-chlorophenyl)methyl]-5-fluoroindole-7-carbonyl]amino]ethyl]benzoic acid.

Molecular Properties

Compound Name4-[(1S)-1-[[1-[(3-chlorophenyl)methyl]-5-fluoroindole-7-carbonyl]amino]ethyl]benzoic acid
PubChem CID46890616
Molecular FormulaC25H20ClFN2O3
Molecular Weight450.90 g/mol
Exact Mass450.11
IUPAC Name4-[(1S)-1-[[1-[(3-chlorophenyl)methyl]-5-fluoroindole-7-carbonyl]amino]ethyl]benzoic acid
SMILESC[C@H](NC(=O)c1cc(F)cc2ccn(Cc3cccc(Cl)c3)c12)c1ccc(C(=O)O)cc1
InChIInChI=1S/C25H20ClFN2O3/c1-15(17-5-7-18(8-6-17)25(31)32)28-24(30)22-13-21(27)12-19-9-10-29(23(19)22)14-16-3-2-4-20(26)11-16/h2-13,15H,14H2,1H3,(H,28,30)(H,31,32)/t15-/m0/s1
InChIKeyUCTQPNSFBJKPRX-HNNXBMFYSA-N
XLogP5.67
TPSA71.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.90
LogP ≤ 55.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[(1S)-1-[[1-[(3-chlorophenyl)methyl]-5-fluoroindole-7-carbonyl]amino]ethyl]benzoic acid?
The IUPAC name of 4-[(1S)-1-[[1-[(3-chlorophenyl)methyl]-5-fluoroindole-7-carbonyl]amino]ethyl]benzoic acid (CID 46890616) is 4-[(1S)-1-[[1-[(3-chlorophenyl)methyl]-5-fluoroindole-7-carbonyl]amino]ethyl]benzoic acid.
What is the SMILES notation for 4-[(1S)-1-[[1-[(3-chlorophenyl)methyl]-5-fluoroindole-7-carbonyl]amino]ethyl]benzoic acid?
The canonical SMILES for 4-[(1S)-1-[[1-[(3-chlorophenyl)methyl]-5-fluoroindole-7-carbonyl]amino]ethyl]benzoic acid is C[C@H](NC(=O)c1cc(F)cc2ccn(Cc3cccc(Cl)c3)c12)c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[(1S)-1-[[1-[(3-chlorophenyl)methyl]-5-fluoroindole-7-carbonyl]amino]ethyl]benzoic acid?
The InChIKey is UCTQPNSFBJKPRX-HNNXBMFYSA-N. The full InChI is InChI=1S/C25H20ClFN2O3/c1-15(17-5-7-18(8-6-17)25(31)32)28-24(30)22-13-21(27)12-19-9-10-29(23(19)22)14-16-3-2-4-20(26)11-16/h2-13,15H,14H2,1H3,(H,28,30)(H,31,32)/t15-/m0/s1.
What are the key properties of 4-[(1S)-1-[[1-[(3-chlorophenyl)methyl]-5-fluoroindole-7-carbonyl]amino]ethyl]benzoic acid?
4-[(1S)-1-[[1-[(3-chlorophenyl)methyl]-5-fluoroindole-7-carbonyl]amino]ethyl]benzoic acid has a molecular weight of 450.90 g/mol, XLogP of 5.67, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S)-1-[[1-[(3-chlorophenyl)methyl]-5-fluoroindole-7-carbonyl]amino]ethyl]benzoic acid is sourced from PubChem (CID 46890616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).