2-[1-[2-(2,4-dimethoxybenzoyl)phenyl]indol-3-yl]acetic acid

C25H21NO5 — CID 118158326

IUPAC2-[1-[2-(2,4-dimethoxybenzoyl)phenyl]indol-3-yl]acetic acid
SMILESCOc1ccc(C(=O)c2ccccc2-n2cc(CC(=O)O)c3ccccc32)c(OC)c1
InChIInChI=1S/C25H21NO5/c1-30-17-11-12-20(23(14-17)31-2)25(29)19-8-4-6-10-22(19)26-15-16(13-24(27)28)18-7-3-5-9-21(18)26/h3-12,14-15H,13H2,1-2H3,(H,27,28)
InChIKeyQLTPWWANNSCKKO-UHFFFAOYSA-N
MW415.45 g/mol
LogP4.51
Rot. Bonds7

About 2-[1-[2-(2,4-dimethoxybenzoyl)phenyl]indol-3-yl]acetic acid

2-[1-[2-(2,4-dimethoxybenzoyl)phenyl]indol-3-yl]acetic acid (PubChem CID 118158326) has the molecular formula C25H21NO5 and a molecular weight of 415.45 g/mol. Its IUPAC name is 2-[1-[2-(2,4-dimethoxybenzoyl)phenyl]indol-3-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[2-(2,4-dimethoxybenzoyl)phenyl]indol-3-yl]acetic acid
PubChem CID118158326
Molecular FormulaC25H21NO5
Molecular Weight415.45 g/mol
Exact Mass415.14
IUPAC Name2-[1-[2-(2,4-dimethoxybenzoyl)phenyl]indol-3-yl]acetic acid
SMILESCOc1ccc(C(=O)c2ccccc2-n2cc(CC(=O)O)c3ccccc32)c(OC)c1
InChIInChI=1S/C25H21NO5/c1-30-17-11-12-20(23(14-17)31-2)25(29)19-8-4-6-10-22(19)26-15-16(13-24(27)28)18-7-3-5-9-21(18)26/h3-12,14-15H,13H2,1-2H3,(H,27,28)
InChIKeyQLTPWWANNSCKKO-UHFFFAOYSA-N
XLogP4.51
TPSA77.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.45
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[1-[2-(2,4-dimethoxybenzoyl)phenyl]indol-3-yl] butanoate
CID 172641185
[1-[2-(2,4-dimethoxybenzoyl)phenyl]indol-3-yl] dihydrogen phosphate
CID 66606986
[2-[4-chloro-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyindol-1-yl]phenyl]-(2,4-dimethoxyphenyl)methanone
CID 66608784
[2-[2-bis(2-methoxyphenoxy)phosphanyloxybenzoyl]-5-methoxyphenyl] bis(2-methoxyphenyl) phosphite
CID 58931610
1-(2,4-dimethoxyphenyl)-3-methylindole
CID 151820555
[4-methoxy-2-[3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyindol-1-yl]phenyl]-phenylmethanone
CID 68628987
2-[1-[(3-methoxyphenyl)methyl]indol-3-yl]acetic acid
CID 43825861
5-[3-[[(2,5-dimethoxyphenyl)methylamino]methyl]indol-1-yl]thiophene-2-carboxylic acid
CID 53210418
[2-[5-bromo-4-chloro-3-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyindol-1-yl]phenyl]-(2,4-dimethoxyphenyl)methanone
CID 174647294
N'-(2,4-dimethoxybenzoyl)-1-methylindole-3-carbohydrazide
CID 40717267
1-(2,4-dimethoxyphenyl)-2-methyl-2-phenylpropan-1-one
CID 63084833
2,4-dimethoxybenzoic acid
CID 67450326

Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-(2,4-dimethoxybenzoyl)phenyl]indol-3-yl]acetic acid?
The IUPAC name of 2-[1-[2-(2,4-dimethoxybenzoyl)phenyl]indol-3-yl]acetic acid (CID 118158326) is 2-[1-[2-(2,4-dimethoxybenzoyl)phenyl]indol-3-yl]acetic acid.
What is the SMILES notation for 2-[1-[2-(2,4-dimethoxybenzoyl)phenyl]indol-3-yl]acetic acid?
The canonical SMILES for 2-[1-[2-(2,4-dimethoxybenzoyl)phenyl]indol-3-yl]acetic acid is COc1ccc(C(=O)c2ccccc2-n2cc(CC(=O)O)c3ccccc32)c(OC)c1.
What is the InChIKey of 2-[1-[2-(2,4-dimethoxybenzoyl)phenyl]indol-3-yl]acetic acid?
The InChIKey is QLTPWWANNSCKKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21NO5/c1-30-17-11-12-20(23(14-17)31-2)25(29)19-8-4-6-10-22(19)26-15-16(13-24(27)28)18-7-3-5-9-21(18)26/h3-12,14-15H,13H2,1-2H3,(H,27,28).
What are the key properties of 2-[1-[2-(2,4-dimethoxybenzoyl)phenyl]indol-3-yl]acetic acid?
2-[1-[2-(2,4-dimethoxybenzoyl)phenyl]indol-3-yl]acetic acid has a molecular weight of 415.45 g/mol, XLogP of 4.51, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[2-(2,4-dimethoxybenzoyl)phenyl]indol-3-yl]acetic acid is sourced from PubChem (CID 118158326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).