1,3-dibutyl-2-methylindole-5-carboxylic acid

C18H25NO2 — CID 83944299

IUPAC1,3-dibutyl-2-methylindole-5-carboxylic acid
SMILESCCCCc1c(C)n(CCCC)c2ccc(C(=O)O)cc12
InChIInChI=1S/C18H25NO2/c1-4-6-8-15-13(3)19(11-7-5-2)17-10-9-14(18(20)21)12-16(15)17/h9-10,12H,4-8,11H2,1-3H3,(H,20,21)
InChIKeyNLLJDSLVGLBYKY-UHFFFAOYSA-N
MW287.40 g/mol
LogP4.79
Rot. Bonds7

About 1,3-dibutyl-2-methylindole-5-carboxylic acid

1,3-dibutyl-2-methylindole-5-carboxylic acid (PubChem CID 83944299) has the molecular formula C18H25NO2 and a molecular weight of 287.40 g/mol. Its IUPAC name is 1,3-dibutyl-2-methylindole-5-carboxylic acid.

Molecular Properties

Compound Name1,3-dibutyl-2-methylindole-5-carboxylic acid
PubChem CID83944299
Molecular FormulaC18H25NO2
Molecular Weight287.40 g/mol
Exact Mass287.19
IUPAC Name1,3-dibutyl-2-methylindole-5-carboxylic acid
SMILESCCCCc1c(C)n(CCCC)c2ccc(C(=O)O)cc12
InChIInChI=1S/C18H25NO2/c1-4-6-8-15-13(3)19(11-7-5-2)17-10-9-14(18(20)21)12-16(15)17/h9-10,12H,4-8,11H2,1-3H3,(H,20,21)
InChIKeyNLLJDSLVGLBYKY-UHFFFAOYSA-N
XLogP4.79
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.40
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(3-aminopropyl)-2-methyl-3-propylindole-5-carboxylic acid
CID 83944551
1-(2-hydroxyethyl)-3-(3-hydroxypropyl)-2-methylindole-5-carboxylic acid
CID 83944682
1-butyl-2-methyl-3-propan-2-ylindole-5-carboxylic acid
CID 83944298
1-butyl-3-formyl-2-methylindole-5-carboxylic acid
CID 83947383
9-[6-(3,6-dicarboxycarbazol-9-yl)hexyl]carbazole-3,6-dicarboxylic acid
CID 53342508
3-butyl-1-(3-hydroxypropyl)-2,5-dimethylindole-6-carboxylic acid
CID 83963944
1-(5-hydroxypentyl)-2,3-dimethylindole-5-carboxylic acid
CID 62229225
9-butyl-5,6,7,8-tetrahydrocarbazole-3-carboxylic acid
CID 83946769
1-butyl-3-(3-hydroxypropyl)-2,7-dimethylindole-5-carboxylic acid
CID 83964347
1-butyl-3-methylindole-5-carboxylic acid
CID 83946820
3-(5-methoxy-2-methyl-1-octadecylindol-3-yl)propanoic acid
CID 70340163
1-(3-hydroxypropyl)-2-methyl-3-propan-2-ylindole-5-carboxylic acid
CID 83944307

Frequently Asked Questions

What is the IUPAC name of 1,3-dibutyl-2-methylindole-5-carboxylic acid?
The IUPAC name of 1,3-dibutyl-2-methylindole-5-carboxylic acid (CID 83944299) is 1,3-dibutyl-2-methylindole-5-carboxylic acid.
What is the SMILES notation for 1,3-dibutyl-2-methylindole-5-carboxylic acid?
The canonical SMILES for 1,3-dibutyl-2-methylindole-5-carboxylic acid is CCCCc1c(C)n(CCCC)c2ccc(C(=O)O)cc12.
What is the InChIKey of 1,3-dibutyl-2-methylindole-5-carboxylic acid?
The InChIKey is NLLJDSLVGLBYKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25NO2/c1-4-6-8-15-13(3)19(11-7-5-2)17-10-9-14(18(20)21)12-16(15)17/h9-10,12H,4-8,11H2,1-3H3,(H,20,21).
What are the key properties of 1,3-dibutyl-2-methylindole-5-carboxylic acid?
1,3-dibutyl-2-methylindole-5-carboxylic acid has a molecular weight of 287.40 g/mol, XLogP of 4.79, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dibutyl-2-methylindole-5-carboxylic acid is sourced from PubChem (CID 83944299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).