2-[2-(3,4-diethoxyphenyl)-5-methoxy-7-methyl-1H-indol-3-yl]acetic acid

C22H25NO5 — CID 3928874

IUPAC2-[2-(3,4-diethoxyphenyl)-5-methoxy-7-methyl-1H-indol-3-yl]acetic acid
SMILESCCOc1ccc(-c2[nH]c3c(C)cc(OC)cc3c2CC(=O)O)cc1OCC
InChIInChI=1S/C22H25NO5/c1-5-27-18-8-7-14(10-19(18)28-6-2)22-17(12-20(24)25)16-11-15(26-4)9-13(3)21(16)23-22/h7-11,23H,5-6,12H2,1-4H3,(H,24,25)
InChIKeyWRPQSGOEVYRDCG-UHFFFAOYSA-N
MW383.44 g/mol
LogP4.58
Rot. Bonds8

About 2-[2-(3,4-diethoxyphenyl)-5-methoxy-7-methyl-1H-indol-3-yl]acetic acid

2-[2-(3,4-diethoxyphenyl)-5-methoxy-7-methyl-1H-indol-3-yl]acetic acid (PubChem CID 3928874) has the molecular formula C22H25NO5 and a molecular weight of 383.44 g/mol. Its IUPAC name is 2-[2-(3,4-diethoxyphenyl)-5-methoxy-7-methyl-1H-indol-3-yl]acetic acid.

Molecular Properties

Compound Name2-[2-(3,4-diethoxyphenyl)-5-methoxy-7-methyl-1H-indol-3-yl]acetic acid
PubChem CID3928874
Molecular FormulaC22H25NO5
Molecular Weight383.44 g/mol
Exact Mass383.17
IUPAC Name2-[2-(3,4-diethoxyphenyl)-5-methoxy-7-methyl-1H-indol-3-yl]acetic acid
SMILESCCOc1ccc(-c2[nH]c3c(C)cc(OC)cc3c2CC(=O)O)cc1OCC
InChIInChI=1S/C22H25NO5/c1-5-27-18-8-7-14(10-19(18)28-6-2)22-17(12-20(24)25)16-11-15(26-4)9-13(3)21(16)23-22/h7-11,23H,5-6,12H2,1-4H3,(H,24,25)
InChIKeyWRPQSGOEVYRDCG-UHFFFAOYSA-N
XLogP4.58
TPSA80.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.44
LogP ≤ 54.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[2-(3-ethoxy-4-methoxyphenyl)-5-methoxy-7-methyl-1H-indol-3-yl]acetic acid
CID 3452357
2-[5-methoxy-7-methyl-2-(4-methylphenyl)-1H-indol-3-yl]acetic acid
CID 5207147
2-[2-(3-ethoxy-4-methoxyphenyl)-6,7-dimethyl-1H-indol-3-yl]acetic acid
CID 3919080
2-[2-(3,4-dichlorophenyl)-5-methoxy-7-methyl-1H-indol-3-yl]acetic acid
CID 3909439
2-[5-methoxy-7-methyl-2-(3-methylphenyl)-1H-indol-3-yl]acetic acid
CID 3914330
2-[2-(3,4-diethoxyphenyl)-5-ethoxy-1H-indol-3-yl]acetic acid
CID 3921291
2-[6-chloro-2-(4-ethoxy-3-methoxyphenyl)-7-methyl-1H-indol-3-yl]acetic acid
CID 3375280
2-[5-methoxy-7-methyl-2-[4-(trifluoromethyl)phenyl]-1H-indol-3-yl]acetic acid
CID 5137244
2-[2-(3,4-diethoxyphenyl)-7-propan-2-yl-1H-indol-3-yl]acetic acid
CID 3258006
2-[2-(3-ethoxyphenyl)-5,7-dimethyl-1H-indol-3-yl]acetic acid
CID 4306468
2-[5-chloro-2-(4-ethoxy-3-methoxyphenyl)-1H-indol-3-yl]acetic acid
CID 3944744
2-[2-(3-ethoxy-4-methoxyphenyl)-5-ethyl-1H-indol-3-yl]acetic acid
CID 4545229

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3,4-diethoxyphenyl)-5-methoxy-7-methyl-1H-indol-3-yl]acetic acid?
The IUPAC name of 2-[2-(3,4-diethoxyphenyl)-5-methoxy-7-methyl-1H-indol-3-yl]acetic acid (CID 3928874) is 2-[2-(3,4-diethoxyphenyl)-5-methoxy-7-methyl-1H-indol-3-yl]acetic acid.
What is the SMILES notation for 2-[2-(3,4-diethoxyphenyl)-5-methoxy-7-methyl-1H-indol-3-yl]acetic acid?
The canonical SMILES for 2-[2-(3,4-diethoxyphenyl)-5-methoxy-7-methyl-1H-indol-3-yl]acetic acid is CCOc1ccc(-c2[nH]c3c(C)cc(OC)cc3c2CC(=O)O)cc1OCC.
What is the InChIKey of 2-[2-(3,4-diethoxyphenyl)-5-methoxy-7-methyl-1H-indol-3-yl]acetic acid?
The InChIKey is WRPQSGOEVYRDCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25NO5/c1-5-27-18-8-7-14(10-19(18)28-6-2)22-17(12-20(24)25)16-11-15(26-4)9-13(3)21(16)23-22/h7-11,23H,5-6,12H2,1-4H3,(H,24,25).
What are the key properties of 2-[2-(3,4-diethoxyphenyl)-5-methoxy-7-methyl-1H-indol-3-yl]acetic acid?
2-[2-(3,4-diethoxyphenyl)-5-methoxy-7-methyl-1H-indol-3-yl]acetic acid has a molecular weight of 383.44 g/mol, XLogP of 4.58, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3,4-diethoxyphenyl)-5-methoxy-7-methyl-1H-indol-3-yl]acetic acid is sourced from PubChem (CID 3928874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).