2-[1-(4-ethoxybenzoyl)-5-methoxy-2-methylindol-3-yl]acetic acid

C21H21NO5 — CID 11245558

IUPAC2-[1-(4-ethoxybenzoyl)-5-methoxy-2-methylindol-3-yl]acetic acid
SMILESCCOc1ccc(C(=O)n2c(C)c(CC(=O)O)c3cc(OC)ccc32)cc1
InChIInChI=1S/C21H21NO5/c1-4-27-15-7-5-14(6-8-15)21(25)22-13(2)17(12-20(23)24)18-11-16(26-3)9-10-19(18)22/h5-11H,4,12H2,1-3H3,(H,23,24)
InChIKeyJHCOPHQTURJGJH-UHFFFAOYSA-N
MW367.40 g/mol
LogP3.67
Rot. Bonds6

About 2-[1-(4-ethoxybenzoyl)-5-methoxy-2-methylindol-3-yl]acetic acid

2-[1-(4-ethoxybenzoyl)-5-methoxy-2-methylindol-3-yl]acetic acid (PubChem CID 11245558) has the molecular formula C21H21NO5 and a molecular weight of 367.40 g/mol. Its IUPAC name is 2-[1-(4-ethoxybenzoyl)-5-methoxy-2-methylindol-3-yl]acetic acid.

Molecular Properties

Compound Name2-[1-(4-ethoxybenzoyl)-5-methoxy-2-methylindol-3-yl]acetic acid
PubChem CID11245558
Molecular FormulaC21H21NO5
Molecular Weight367.40 g/mol
Exact Mass367.14
IUPAC Name2-[1-(4-ethoxybenzoyl)-5-methoxy-2-methylindol-3-yl]acetic acid
SMILESCCOc1ccc(C(=O)n2c(C)c(CC(=O)O)c3cc(OC)ccc32)cc1
InChIInChI=1S/C21H21NO5/c1-4-27-15-7-5-14(6-8-15)21(25)22-13(2)17(12-20(23)24)18-11-16(26-3)9-10-19(18)22/h5-11H,4,12H2,1-3H3,(H,23,24)
InChIKeyJHCOPHQTURJGJH-UHFFFAOYSA-N
XLogP3.67
TPSA77.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.40
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[1-(4-butoxybenzoyl)-5-methoxy-2-methylindol-3-yl]acetic acid
CID 11395329
2-[1-[4-(chloromethyl)benzoyl]-5-methoxy-2-methylindol-3-yl]acetic acid
CID 71718049
2-[5-methoxy-2-methyl-1-[4-(2-phenylethoxy)benzoyl]indol-3-yl]acetic acid
CID 10138321
2-[1-[4-(2-ethoxyethyl)benzoyl]-5-methoxy-2-methylindol-3-yl]acetic acid
CID 10157521
2-[5-methoxy-2-methyl-1-(4-nitrobenzoyl)indol-3-yl]acetic acid
CID 12845005
2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetic acid;N,N-dimethylacetamide
CID 70378051
2-[6-chloro-1-(4-ethoxybenzoyl)-5-hydroxy-2-methylindol-3-yl]acetic acid
CID 18453600
2-[1-(4-ethoxybenzoyl)-6-fluoro-5-hydroxy-2-methylindol-3-yl]acetic acid
CID 18453602
2-[5-methoxy-2-methyl-1-(2-phenoxyacetyl)indol-3-yl]acetic acid
CID 154140708
(4-chlorophenyl)-(3-ethyl-5-methoxy-2-methylindol-1-yl)methanone
CID 15320026
(4-chlorophenyl) 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetate
CID 2457568
2-[5-methoxy-2-methyl-1-[4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]indol-3-yl]acetic acid
CID 10185382

Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-ethoxybenzoyl)-5-methoxy-2-methylindol-3-yl]acetic acid?
The IUPAC name of 2-[1-(4-ethoxybenzoyl)-5-methoxy-2-methylindol-3-yl]acetic acid (CID 11245558) is 2-[1-(4-ethoxybenzoyl)-5-methoxy-2-methylindol-3-yl]acetic acid.
What is the SMILES notation for 2-[1-(4-ethoxybenzoyl)-5-methoxy-2-methylindol-3-yl]acetic acid?
The canonical SMILES for 2-[1-(4-ethoxybenzoyl)-5-methoxy-2-methylindol-3-yl]acetic acid is CCOc1ccc(C(=O)n2c(C)c(CC(=O)O)c3cc(OC)ccc32)cc1.
What is the InChIKey of 2-[1-(4-ethoxybenzoyl)-5-methoxy-2-methylindol-3-yl]acetic acid?
The InChIKey is JHCOPHQTURJGJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21NO5/c1-4-27-15-7-5-14(6-8-15)21(25)22-13(2)17(12-20(23)24)18-11-16(26-3)9-10-19(18)22/h5-11H,4,12H2,1-3H3,(H,23,24).
What are the key properties of 2-[1-(4-ethoxybenzoyl)-5-methoxy-2-methylindol-3-yl]acetic acid?
2-[1-(4-ethoxybenzoyl)-5-methoxy-2-methylindol-3-yl]acetic acid has a molecular weight of 367.40 g/mol, XLogP of 3.67, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-ethoxybenzoyl)-5-methoxy-2-methylindol-3-yl]acetic acid is sourced from PubChem (CID 11245558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).