3-[[2-(3-chlorophenyl)-1H-indol-3-yl]-propylamino]benzoic acid

C24H21ClN2O2 — CID 178040966

IUPAC3-[[2-(3-chlorophenyl)-1H-indol-3-yl]-propylamino]benzoic acid
SMILESCCCN(c1cccc(C(=O)O)c1)c1c(-c2cccc(Cl)c2)[nH]c2ccccc12
InChIInChI=1S/C24H21ClN2O2/c1-2-13-27(19-10-6-8-17(15-19)24(28)29)23-20-11-3-4-12-21(20)26-22(23)16-7-5-9-18(25)14-16/h3-12,14-15,26H,2,13H2,1H3,(H,28,29)
InChIKeyYUJLXXOERIBFFT-UHFFFAOYSA-N
MW404.90 g/mol
LogP6.73
Rot. Bonds6

About 3-[[2-(3-chlorophenyl)-1H-indol-3-yl]-propylamino]benzoic acid

3-[[2-(3-chlorophenyl)-1H-indol-3-yl]-propylamino]benzoic acid (PubChem CID 178040966) has the molecular formula C24H21ClN2O2 and a molecular weight of 404.90 g/mol. Its IUPAC name is 3-[[2-(3-chlorophenyl)-1H-indol-3-yl]-propylamino]benzoic acid.

Molecular Properties

Compound Name3-[[2-(3-chlorophenyl)-1H-indol-3-yl]-propylamino]benzoic acid
PubChem CID178040966
Molecular FormulaC24H21ClN2O2
Molecular Weight404.90 g/mol
Exact Mass404.13
IUPAC Name3-[[2-(3-chlorophenyl)-1H-indol-3-yl]-propylamino]benzoic acid
SMILESCCCN(c1cccc(C(=O)O)c1)c1c(-c2cccc(Cl)c2)[nH]c2ccccc12
InChIInChI=1S/C24H21ClN2O2/c1-2-13-27(19-10-6-8-17(15-19)24(28)29)23-20-11-3-4-12-21(20)26-22(23)16-7-5-9-18(25)14-16/h3-12,14-15,26H,2,13H2,1H3,(H,28,29)
InChIKeyYUJLXXOERIBFFT-UHFFFAOYSA-N
XLogP6.73
TPSA56.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.90
LogP ≤ 56.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-(3-chlorophenyl)-1H-indol-3-yl]-propylamino]benzoic acid?
The IUPAC name of 3-[[2-(3-chlorophenyl)-1H-indol-3-yl]-propylamino]benzoic acid (CID 178040966) is 3-[[2-(3-chlorophenyl)-1H-indol-3-yl]-propylamino]benzoic acid.
What is the SMILES notation for 3-[[2-(3-chlorophenyl)-1H-indol-3-yl]-propylamino]benzoic acid?
The canonical SMILES for 3-[[2-(3-chlorophenyl)-1H-indol-3-yl]-propylamino]benzoic acid is CCCN(c1cccc(C(=O)O)c1)c1c(-c2cccc(Cl)c2)[nH]c2ccccc12.
What is the InChIKey of 3-[[2-(3-chlorophenyl)-1H-indol-3-yl]-propylamino]benzoic acid?
The InChIKey is YUJLXXOERIBFFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21ClN2O2/c1-2-13-27(19-10-6-8-17(15-19)24(28)29)23-20-11-3-4-12-21(20)26-22(23)16-7-5-9-18(25)14-16/h3-12,14-15,26H,2,13H2,1H3,(H,28,29).
What are the key properties of 3-[[2-(3-chlorophenyl)-1H-indol-3-yl]-propylamino]benzoic acid?
3-[[2-(3-chlorophenyl)-1H-indol-3-yl]-propylamino]benzoic acid has a molecular weight of 404.90 g/mol, XLogP of 6.73, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(3-chlorophenyl)-1H-indol-3-yl]-propylamino]benzoic acid is sourced from PubChem (CID 178040966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).