4-(5-methoxy-1,2-dimethylindol-3-yl)butanoic acid

C15H19NO3 — CID 82500817

IUPAC4-(5-methoxy-1,2-dimethylindol-3-yl)butanoic acid
SMILESCOc1ccc2c(c1)c(CCCC(=O)O)c(C)n2C
InChIInChI=1S/C15H19NO3/c1-10-12(5-4-6-15(17)18)13-9-11(19-3)7-8-14(13)16(10)2/h7-9H,4-6H2,1-3H3,(H,17,18)
InChIKeyMVAHERUEOHOIGZ-UHFFFAOYSA-N
MW261.32 g/mol
LogP2.90
Rot. Bonds5

About 4-(5-methoxy-1,2-dimethylindol-3-yl)butanoic acid

4-(5-methoxy-1,2-dimethylindol-3-yl)butanoic acid (PubChem CID 82500817) has the molecular formula C15H19NO3 and a molecular weight of 261.32 g/mol. Its IUPAC name is 4-(5-methoxy-1,2-dimethylindol-3-yl)butanoic acid.

Molecular Properties

Compound Name4-(5-methoxy-1,2-dimethylindol-3-yl)butanoic acid
PubChem CID82500817
Molecular FormulaC15H19NO3
Molecular Weight261.32 g/mol
Exact Mass261.14
IUPAC Name4-(5-methoxy-1,2-dimethylindol-3-yl)butanoic acid
SMILESCOc1ccc2c(c1)c(CCCC(=O)O)c(C)n2C
InChIInChI=1S/C15H19NO3/c1-10-12(5-4-6-15(17)18)13-9-11(19-3)7-8-14(13)16(10)2/h7-9H,4-6H2,1-3H3,(H,17,18)
InChIKeyMVAHERUEOHOIGZ-UHFFFAOYSA-N
XLogP2.90
TPSA51.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.32
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Related Compounds

3-butyl-5-methoxy-1,2-dimethylindole
CID 129194050
5-methoxy-1,2-dimethyl-3-pentylindole
CID 129194157
4-[1-(4-bromobenzoyl)-5-methoxy-2-methylindol-3-yl]butanoic acid
CID 11235754
4-[5-(hydroxymethyl)-1,2-dimethylindol-3-yl]butanoic acid
CID 58120304
3-(3-ethyl-5-methoxy-1-methylindol-2-yl)propanoic acid
CID 138718173
3-(5-methoxy-2-methyl-1-octadecylindol-3-yl)propanoic acid
CID 70340163
methyl 4-(1,2,5-trimethylindol-3-yl)butanoate
CID 170946702
4-(5-methoxy-1,2-dimethylindol-3-yl)butan-2-amine
CID 82498291
3-amino-1-(5-methoxy-1,2-dimethylindol-3-yl)propan-1-one
CID 82118498
6-[5-(5-carboxypentyl)-2,9-dimethoxy-7,14-dioxoquinolino[2,3-b]acridin-12-yl]hexanoic acid
CID 67023990
1-(5-methoxy-1,2-dimethylindol-3-yl)-2-[2-(5-methoxy-1,2-dimethylindol-3-yl)-2-oxoethyl]sulfanylethanone
CID 3429472
2-(5-methoxy-2-methyl-1-tetradecylindol-3-yl)acetic acid
CID 21191866

Frequently Asked Questions

What is the IUPAC name of 4-(5-methoxy-1,2-dimethylindol-3-yl)butanoic acid?
The IUPAC name of 4-(5-methoxy-1,2-dimethylindol-3-yl)butanoic acid (CID 82500817) is 4-(5-methoxy-1,2-dimethylindol-3-yl)butanoic acid.
What is the SMILES notation for 4-(5-methoxy-1,2-dimethylindol-3-yl)butanoic acid?
The canonical SMILES for 4-(5-methoxy-1,2-dimethylindol-3-yl)butanoic acid is COc1ccc2c(c1)c(CCCC(=O)O)c(C)n2C.
What is the InChIKey of 4-(5-methoxy-1,2-dimethylindol-3-yl)butanoic acid?
The InChIKey is MVAHERUEOHOIGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO3/c1-10-12(5-4-6-15(17)18)13-9-11(19-3)7-8-14(13)16(10)2/h7-9H,4-6H2,1-3H3,(H,17,18).
What are the key properties of 4-(5-methoxy-1,2-dimethylindol-3-yl)butanoic acid?
4-(5-methoxy-1,2-dimethylindol-3-yl)butanoic acid has a molecular weight of 261.32 g/mol, XLogP of 2.90, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-methoxy-1,2-dimethylindol-3-yl)butanoic acid is sourced from PubChem (CID 82500817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).