3-[1-(2,4-dichlorophenyl)-2,3-dihydroindol-6-yl]benzoic acid

C21H15Cl2NO2 — CID 67059831

IUPAC3-[1-(2,4-dichlorophenyl)-2,3-dihydroindol-6-yl]benzoic acid
SMILESO=C(O)c1cccc(-c2ccc3c(c2)N(c2ccc(Cl)cc2Cl)CC3)c1
InChIInChI=1S/C21H15Cl2NO2/c22-17-6-7-19(18(23)12-17)24-9-8-13-4-5-15(11-20(13)24)14-2-1-3-16(10-14)21(25)26/h1-7,10-12H,8-9H2,(H,25,26)
InChIKeyOCOPJXQMPTWITM-UHFFFAOYSA-N
MW384.26 g/mol
LogP6.05
Rot. Bonds3

About 3-[1-(2,4-dichlorophenyl)-2,3-dihydroindol-6-yl]benzoic acid

3-[1-(2,4-dichlorophenyl)-2,3-dihydroindol-6-yl]benzoic acid (PubChem CID 67059831) has the molecular formula C21H15Cl2NO2 and a molecular weight of 384.26 g/mol. Its IUPAC name is 3-[1-(2,4-dichlorophenyl)-2,3-dihydroindol-6-yl]benzoic acid.

Molecular Properties

Compound Name3-[1-(2,4-dichlorophenyl)-2,3-dihydroindol-6-yl]benzoic acid
PubChem CID67059831
Molecular FormulaC21H15Cl2NO2
Molecular Weight384.26 g/mol
Exact Mass383.05
IUPAC Name3-[1-(2,4-dichlorophenyl)-2,3-dihydroindol-6-yl]benzoic acid
SMILESO=C(O)c1cccc(-c2ccc3c(c2)N(c2ccc(Cl)cc2Cl)CC3)c1
InChIInChI=1S/C21H15Cl2NO2/c22-17-6-7-19(18(23)12-17)24-9-8-13-4-5-15(11-20(13)24)14-2-1-3-16(10-14)21(25)26/h1-7,10-12H,8-9H2,(H,25,26)
InChIKeyOCOPJXQMPTWITM-UHFFFAOYSA-N
XLogP6.05
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.26
LogP ≤ 56.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

5-[3-[1-(2,4-dichlorophenyl)-2,3-dihydroindol-6-yl]phenyl]-5-oxopentanenitrile
CID 58285015
1-[3-[1-(2,4-dichlorophenyl)-2,3-dihydroindol-6-yl]phenyl]-4-(dimethylamino)butan-1-one
CID 58285012
3-[4-(2,4-dichlorophenyl)-2,3-dihydro-1,4-benzoxazin-6-yl]benzoic acid;fluoroform
CID 158813944
N-(2-cyanoethyl)-3-[1-(2,5-dichlorophenyl)-2,3-dihydroindol-6-yl]benzamide
CID 58284983
3-[3-(2,4-dichlorophenyl)-2,3-dihydro-1H-inden-5-yl]benzoic acid
CID 67059869
3-(4-chlorophenyl)benzoic acid
CID 2757419
N-(2-amino-2-oxoethyl)-3-[1-(2,3-dichlorophenyl)-2,3-dihydroindol-6-yl]benzamide
CID 58285014
3-[3-(3-carboxyphenyl)phenyl]benzoic acid
CID 12023925
3-(3-chloro-4-phenylphenyl)benzoic acid
CID 68550089
3-(4-carboxyphenyl)benzoic acid
CID 11550488
6-chloro-1-pyrimidin-2-yl-2,3-dihydroindole
CID 175896930
3-amino-4-(6-fluoro-2,3-dihydroindol-1-yl)benzoic acid
CID 103501357

Frequently Asked Questions

What is the IUPAC name of 3-[1-(2,4-dichlorophenyl)-2,3-dihydroindol-6-yl]benzoic acid?
The IUPAC name of 3-[1-(2,4-dichlorophenyl)-2,3-dihydroindol-6-yl]benzoic acid (CID 67059831) is 3-[1-(2,4-dichlorophenyl)-2,3-dihydroindol-6-yl]benzoic acid.
What is the SMILES notation for 3-[1-(2,4-dichlorophenyl)-2,3-dihydroindol-6-yl]benzoic acid?
The canonical SMILES for 3-[1-(2,4-dichlorophenyl)-2,3-dihydroindol-6-yl]benzoic acid is O=C(O)c1cccc(-c2ccc3c(c2)N(c2ccc(Cl)cc2Cl)CC3)c1.
What is the InChIKey of 3-[1-(2,4-dichlorophenyl)-2,3-dihydroindol-6-yl]benzoic acid?
The InChIKey is OCOPJXQMPTWITM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15Cl2NO2/c22-17-6-7-19(18(23)12-17)24-9-8-13-4-5-15(11-20(13)24)14-2-1-3-16(10-14)21(25)26/h1-7,10-12H,8-9H2,(H,25,26).
What are the key properties of 3-[1-(2,4-dichlorophenyl)-2,3-dihydroindol-6-yl]benzoic acid?
3-[1-(2,4-dichlorophenyl)-2,3-dihydroindol-6-yl]benzoic acid has a molecular weight of 384.26 g/mol, XLogP of 6.05, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(2,4-dichlorophenyl)-2,3-dihydroindol-6-yl]benzoic acid is sourced from PubChem (CID 67059831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).