1-butyl-4,7-dimethylindole-5-carboxylic acid

C15H19NO2 — CID 83946924

IUPAC1-butyl-4,7-dimethylindole-5-carboxylic acid
SMILESCCCCn1ccc2c(C)c(C(=O)O)cc(C)c21
InChIInChI=1S/C15H19NO2/c1-4-5-7-16-8-6-12-11(3)13(15(17)18)9-10(2)14(12)16/h6,8-9H,4-5,7H2,1-3H3,(H,17,18)
InChIKeyMGLRJCWMZJCGQF-UHFFFAOYSA-N
MW245.32 g/mol
LogP3.76
Rot. Bonds4

About 1-butyl-4,7-dimethylindole-5-carboxylic acid

1-butyl-4,7-dimethylindole-5-carboxylic acid (PubChem CID 83946924) has the molecular formula C15H19NO2 and a molecular weight of 245.32 g/mol. Its IUPAC name is 1-butyl-4,7-dimethylindole-5-carboxylic acid.

Molecular Properties

Compound Name1-butyl-4,7-dimethylindole-5-carboxylic acid
PubChem CID83946924
Molecular FormulaC15H19NO2
Molecular Weight245.32 g/mol
Exact Mass245.14
IUPAC Name1-butyl-4,7-dimethylindole-5-carboxylic acid
SMILESCCCCn1ccc2c(C)c(C(=O)O)cc(C)c21
InChIInChI=1S/C15H19NO2/c1-4-5-7-16-8-6-12-11(3)13(15(17)18)9-10(2)14(12)16/h6,8-9H,4-5,7H2,1-3H3,(H,17,18)
InChIKeyMGLRJCWMZJCGQF-UHFFFAOYSA-N
XLogP3.76
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.32
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-methyl-1-pentylpyrrole-3-carboxylic acid
CID 84618035
1-butyl-2,3-dimethylindole-7-carboxylic acid
CID 83963647
3-butyl-1,4,7-trimethylindole-5-carboxylic acid
CID 83946898
2-ethyl-1-pentylpyrrole-3-carboxylic acid
CID 84618050
1-butyl-7-methyl-3-propan-2-ylindole-5-carboxylic acid
CID 83945985
1-(3-aminopropyl)-3-ethyl-4,7-dimethylindole-5-carboxylic acid
CID 83963356
1-butyl-3,5-diethylindole-7-carboxylic acid
CID 83946172
1-butyl-2,3,6-trimethylindole-7-carboxylic acid
CID 83964750
1-butyl-3-methylindole-5-carboxylic acid
CID 83946820
3-ethyl-2,4,5-trimethylbenzoic acid
CID 175228961
1-butylpyrrolo[3,2-c]pyridine-3-carboxylic acid
CID 90178300
1,3-dibutyl-6-methylindole-7-carboxylic acid
CID 83946379

Frequently Asked Questions

What is the IUPAC name of 1-butyl-4,7-dimethylindole-5-carboxylic acid?
The IUPAC name of 1-butyl-4,7-dimethylindole-5-carboxylic acid (CID 83946924) is 1-butyl-4,7-dimethylindole-5-carboxylic acid.
What is the SMILES notation for 1-butyl-4,7-dimethylindole-5-carboxylic acid?
The canonical SMILES for 1-butyl-4,7-dimethylindole-5-carboxylic acid is CCCCn1ccc2c(C)c(C(=O)O)cc(C)c21.
What is the InChIKey of 1-butyl-4,7-dimethylindole-5-carboxylic acid?
The InChIKey is MGLRJCWMZJCGQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO2/c1-4-5-7-16-8-6-12-11(3)13(15(17)18)9-10(2)14(12)16/h6,8-9H,4-5,7H2,1-3H3,(H,17,18).
What are the key properties of 1-butyl-4,7-dimethylindole-5-carboxylic acid?
1-butyl-4,7-dimethylindole-5-carboxylic acid has a molecular weight of 245.32 g/mol, XLogP of 3.76, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-4,7-dimethylindole-5-carboxylic acid is sourced from PubChem (CID 83946924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).