1-butyl-2,3-dimethylindole-7-carboxylic acid

C15H19NO2 — CID 83963647

IUPAC1-butyl-2,3-dimethylindole-7-carboxylic acid
SMILESCCCCn1c(C)c(C)c2cccc(C(=O)O)c21
InChIInChI=1S/C15H19NO2/c1-4-5-9-16-11(3)10(2)12-7-6-8-13(14(12)16)15(17)18/h6-8H,4-5,9H2,1-3H3,(H,17,18)
InChIKeyVRNISUHYQBSENE-UHFFFAOYSA-N
MW245.32 g/mol
LogP3.76
Rot. Bonds4

About 1-butyl-2,3-dimethylindole-7-carboxylic acid

1-butyl-2,3-dimethylindole-7-carboxylic acid (PubChem CID 83963647) has the molecular formula C15H19NO2 and a molecular weight of 245.32 g/mol. Its IUPAC name is 1-butyl-2,3-dimethylindole-7-carboxylic acid.

Molecular Properties

Compound Name1-butyl-2,3-dimethylindole-7-carboxylic acid
PubChem CID83963647
Molecular FormulaC15H19NO2
Molecular Weight245.32 g/mol
Exact Mass245.14
IUPAC Name1-butyl-2,3-dimethylindole-7-carboxylic acid
SMILESCCCCn1c(C)c(C)c2cccc(C(=O)O)c21
InChIInChI=1S/C15H19NO2/c1-4-5-9-16-11(3)10(2)12-7-6-8-13(14(12)16)15(17)18/h6-8H,4-5,9H2,1-3H3,(H,17,18)
InChIKeyVRNISUHYQBSENE-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

Computed Properties (RDKit)

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

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Related Compounds

1-(3-aminopropyl)-3-butyl-2-methylindole-7-carboxylic acid
CID 83963670
1,2,3-trimethylindole-7-carboxylic acid
CID 83963607
1-(3-aminopropyl)-3-ethyl-2-methylindole-7-carboxylic acid
CID 83963664
1-butyl-2,3,6-trimethylindole-7-carboxylic acid
CID 83964750
1-chloro-2,3-dimethylindole-7-carboxylic acid
CID 174861484
2,3,5-trimethyl-1-propylindole-7-carboxylic acid
CID 83964415
1,2-dimethyl-3-propylindole-7-carboxylic acid
CID 83963608
2-methylbenzene-1,3-dicarboxylic acid;tridecane
CID 161399193
1-butyl-5-ethyl-3-(3-hydroxypropyl)-2-methylindole-7-carboxylic acid
CID 83964551
2-(1-butyl-8-fluoro-2-methyl-4-oxoquinolin-3-yl)acetic acid
CID 82250902
1-(2-aminoethyl)-3-(1-hydroxyethyl)-2-methylindole-7-carboxylic acid
CID 83963675
2-methylbenzene-1,3-dicarboxylic acid;pentadecanal
CID 174250135

Frequently Asked Questions

What is the IUPAC name of 1-butyl-2,3-dimethylindole-7-carboxylic acid?
The IUPAC name of 1-butyl-2,3-dimethylindole-7-carboxylic acid (CID 83963647) is 1-butyl-2,3-dimethylindole-7-carboxylic acid.
What is the SMILES notation for 1-butyl-2,3-dimethylindole-7-carboxylic acid?
The canonical SMILES for 1-butyl-2,3-dimethylindole-7-carboxylic acid is CCCCn1c(C)c(C)c2cccc(C(=O)O)c21.
What is the InChIKey of 1-butyl-2,3-dimethylindole-7-carboxylic acid?
The InChIKey is VRNISUHYQBSENE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO2/c1-4-5-9-16-11(3)10(2)12-7-6-8-13(14(12)16)15(17)18/h6-8H,4-5,9H2,1-3H3,(H,17,18).
What are the key properties of 1-butyl-2,3-dimethylindole-7-carboxylic acid?
1-butyl-2,3-dimethylindole-7-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-2,3-dimethylindole-7-carboxylic acid is sourced from PubChem (CID 83963647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).