4-[2-(1-benzhydryl-6-chloro-2-methylindol-3-yl)ethoxy]benzoic acid

C31H26ClNO3 — CID 11670484

IUPAC4-[2-(1-benzhydryl-6-chloro-2-methylindol-3-yl)ethoxy]benzoic acid
SMILESCc1c(CCOc2ccc(C(=O)O)cc2)c2ccc(Cl)cc2n1C(c1ccccc1)c1ccccc1
InChIInChI=1S/C31H26ClNO3/c1-21-27(18-19-36-26-15-12-24(13-16-26)31(34)35)28-17-14-25(32)20-29(28)33(21)30(22-8-4-2-5-9-22)23-10-6-3-7-11-23/h2-17,20,30H,18-19H2,1H3,(H,34,35)
InChIKeyRPHGINIBBGSYQV-UHFFFAOYSA-N
MW496.01 g/mol
LogP7.56
Rot. Bonds8

About 4-[2-(1-benzhydryl-6-chloro-2-methylindol-3-yl)ethoxy]benzoic acid

4-[2-(1-benzhydryl-6-chloro-2-methylindol-3-yl)ethoxy]benzoic acid (PubChem CID 11670484) has the molecular formula C31H26ClNO3 and a molecular weight of 496.01 g/mol. Its IUPAC name is 4-[2-(1-benzhydryl-6-chloro-2-methylindol-3-yl)ethoxy]benzoic acid.

Molecular Properties

Compound Name4-[2-(1-benzhydryl-6-chloro-2-methylindol-3-yl)ethoxy]benzoic acid
PubChem CID11670484
Molecular FormulaC31H26ClNO3
Molecular Weight496.01 g/mol
Exact Mass495.16
IUPAC Name4-[2-(1-benzhydryl-6-chloro-2-methylindol-3-yl)ethoxy]benzoic acid
SMILESCc1c(CCOc2ccc(C(=O)O)cc2)c2ccc(Cl)cc2n1C(c1ccccc1)c1ccccc1
InChIInChI=1S/C31H26ClNO3/c1-21-27(18-19-36-26-15-12-24(13-16-26)31(34)35)28-17-14-25(32)20-29(28)33(21)30(22-8-4-2-5-9-22)23-10-6-3-7-11-23/h2-17,20,30H,18-19H2,1H3,(H,34,35)
InChIKeyRPHGINIBBGSYQV-UHFFFAOYSA-N
XLogP7.56
TPSA51.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.01
LogP ≤ 57.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 4-[2-(1-benzhydryl-6-chloro-2-methylindol-3-yl)ethoxy]benzoate
CID 11497132
4-[2-(1-benzhydryl-2-methyl-5-nitroindol-3-yl)ethoxy]benzoic acid
CID 11519043
methyl 3-[4-[2-(1-benzhydryl-5-chloro-2-methylindol-3-yl)ethoxy]phenyl]propanoate
CID 11692341
4-[2-(1-benzhydryl-7-chloro-2,4-dioxoquinazolin-3-yl)ethoxy]benzoic acid
CID 45273568
4-[2-[1-benzhydryl-5-chloro-2-[[(E)-3-phenylprop-2-enoxy]methyl]indol-3-yl]ethoxy]benzoic acid
CID 18373307
4-[2-[1-benzhydryl-2-[2-[(2-tert-butylphenyl)sulfonylamino]ethyl]-5-chloroindol-3-yl]ethoxy]benzoic acid
CID 68685540
4-[2-[1-benzhydryl-5-chloro-2-[2-[(2-methoxyphenyl)sulfanylmethylsulfonylamino]ethyl]indol-3-yl]ethoxy]benzoic acid
CID 10197239
4-[2-[1-benzhydryl-5-chloro-2-[2-[(4-fluorophenyl)methylsulfonylamino]ethyl]indol-3-yl]ethoxy]benzoic acid
CID 10197158
4-[2-[1-benzhydryl-5-chloro-2-[2-[[(E)-2-phenylethenyl]sulfonylamino]ethyl]indol-3-yl]ethoxy]benzoic acid
CID 10153539
4-[2-[1-benzhydryl-5-chloro-2-[2-[(4-nitrophenyl)methylsulfonylamino]ethyl]indol-3-yl]ethoxy]benzoic acid
CID 10240424
4-[2-[1-benzhydryl-5-chloro-2-[2-[(4-chloro-2-nitrophenyl)methylsulfonylamino]ethyl]indol-3-yl]ethoxy]benzoic acid
CID 10312695
4-[2-[1-benzhydryl-5-chloro-2-[2-[2-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]ethylsulfonylamino]ethyl]indol-3-yl]ethoxy]benzoic acid
CID 44564173

Frequently Asked Questions

What is the IUPAC name of 4-[2-(1-benzhydryl-6-chloro-2-methylindol-3-yl)ethoxy]benzoic acid?
The IUPAC name of 4-[2-(1-benzhydryl-6-chloro-2-methylindol-3-yl)ethoxy]benzoic acid (CID 11670484) is 4-[2-(1-benzhydryl-6-chloro-2-methylindol-3-yl)ethoxy]benzoic acid.
What is the SMILES notation for 4-[2-(1-benzhydryl-6-chloro-2-methylindol-3-yl)ethoxy]benzoic acid?
The canonical SMILES for 4-[2-(1-benzhydryl-6-chloro-2-methylindol-3-yl)ethoxy]benzoic acid is Cc1c(CCOc2ccc(C(=O)O)cc2)c2ccc(Cl)cc2n1C(c1ccccc1)c1ccccc1.
What is the InChIKey of 4-[2-(1-benzhydryl-6-chloro-2-methylindol-3-yl)ethoxy]benzoic acid?
The InChIKey is RPHGINIBBGSYQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26ClNO3/c1-21-27(18-19-36-26-15-12-24(13-16-26)31(34)35)28-17-14-25(32)20-29(28)33(21)30(22-8-4-2-5-9-22)23-10-6-3-7-11-23/h2-17,20,30H,18-19H2,1H3,(H,34,35).
What are the key properties of 4-[2-(1-benzhydryl-6-chloro-2-methylindol-3-yl)ethoxy]benzoic acid?
4-[2-(1-benzhydryl-6-chloro-2-methylindol-3-yl)ethoxy]benzoic acid has a molecular weight of 496.01 g/mol, XLogP of 7.56, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(1-benzhydryl-6-chloro-2-methylindol-3-yl)ethoxy]benzoic acid is sourced from PubChem (CID 11670484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).