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

C23H25NO5 — CID 11395329

IUPAC2-[1-(4-butoxybenzoyl)-5-methoxy-2-methylindol-3-yl]acetic acid
SMILESCCCCOc1ccc(C(=O)n2c(C)c(CC(=O)O)c3cc(OC)ccc32)cc1
InChIInChI=1S/C23H25NO5/c1-4-5-12-29-17-8-6-16(7-9-17)23(27)24-15(2)19(14-22(25)26)20-13-18(28-3)10-11-21(20)24/h6-11,13H,4-5,12,14H2,1-3H3,(H,25,26)
InChIKeyROFCWYRMFXUFSI-UHFFFAOYSA-N
MW395.46 g/mol
LogP4.45
Rot. Bonds8

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

2-[1-(4-butoxybenzoyl)-5-methoxy-2-methylindol-3-yl]acetic acid (PubChem CID 11395329) has the molecular formula C23H25NO5 and a molecular weight of 395.46 g/mol. Its IUPAC name is 2-[1-(4-butoxybenzoyl)-5-methoxy-2-methylindol-3-yl]acetic acid.

Molecular Properties

Compound Name2-[1-(4-butoxybenzoyl)-5-methoxy-2-methylindol-3-yl]acetic acid
PubChem CID11395329
Molecular FormulaC23H25NO5
Molecular Weight395.46 g/mol
Exact Mass395.17
IUPAC Name2-[1-(4-butoxybenzoyl)-5-methoxy-2-methylindol-3-yl]acetic acid
SMILESCCCCOc1ccc(C(=O)n2c(C)c(CC(=O)O)c3cc(OC)ccc32)cc1
InChIInChI=1S/C23H25NO5/c1-4-5-12-29-17-8-6-16(7-9-17)23(27)24-15(2)19(14-22(25)26)20-13-18(28-3)10-11-21(20)24/h6-11,13H,4-5,12,14H2,1-3H3,(H,25,26)
InChIKeyROFCWYRMFXUFSI-UHFFFAOYSA-N
XLogP4.45
TPSA77.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.46
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[1-(4-ethoxybenzoyl)-5-methoxy-2-methylindol-3-yl]acetic acid
CID 11245558
2-[5-methoxy-2-methyl-1-[4-(2-phenylethoxy)benzoyl]indol-3-yl]acetic acid
CID 10138321
2-[1-[4-(chloromethyl)benzoyl]-5-methoxy-2-methylindol-3-yl]acetic acid
CID 71718049
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-[5-methoxy-2-methyl-1-(2-phenoxyacetyl)indol-3-yl]acetic acid
CID 154140708
4-[1-(4-bromobenzoyl)-5-methoxy-2-methylindol-3-yl]butanoic acid
CID 11235754
2-[5-methoxy-2-methyl-1-[4-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]benzoyl]indol-3-yl]acetic acid
CID 170783468
2-(5-methoxy-2-methyl-1-tetradecylindol-3-yl)acetic acid
CID 21191866
(4-chlorophenyl)-(3-ethyl-5-methoxy-2-methylindol-1-yl)methanone
CID 15320026
2-(4-butoxyphenyl)-N-hydroxyacetamide;2-[5-methoxy-2-methyl-1-[(E)-3-phenylprop-2-enoyl]indol-3-yl]acetic acid
CID 87428484

Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-butoxybenzoyl)-5-methoxy-2-methylindol-3-yl]acetic acid?
The IUPAC name of 2-[1-(4-butoxybenzoyl)-5-methoxy-2-methylindol-3-yl]acetic acid (CID 11395329) is 2-[1-(4-butoxybenzoyl)-5-methoxy-2-methylindol-3-yl]acetic acid.
What is the SMILES notation for 2-[1-(4-butoxybenzoyl)-5-methoxy-2-methylindol-3-yl]acetic acid?
The canonical SMILES for 2-[1-(4-butoxybenzoyl)-5-methoxy-2-methylindol-3-yl]acetic acid is CCCCOc1ccc(C(=O)n2c(C)c(CC(=O)O)c3cc(OC)ccc32)cc1.
What is the InChIKey of 2-[1-(4-butoxybenzoyl)-5-methoxy-2-methylindol-3-yl]acetic acid?
The InChIKey is ROFCWYRMFXUFSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25NO5/c1-4-5-12-29-17-8-6-16(7-9-17)23(27)24-15(2)19(14-22(25)26)20-13-18(28-3)10-11-21(20)24/h6-11,13H,4-5,12,14H2,1-3H3,(H,25,26).
What are the key properties of 2-[1-(4-butoxybenzoyl)-5-methoxy-2-methylindol-3-yl]acetic acid?
2-[1-(4-butoxybenzoyl)-5-methoxy-2-methylindol-3-yl]acetic acid has a molecular weight of 395.46 g/mol, XLogP of 4.45, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-butoxybenzoyl)-5-methoxy-2-methylindol-3-yl]acetic acid is sourced from PubChem (CID 11395329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).