3,7-dimethyl-1-propylindole-5-carboxylic acid

C14H17NO2 — CID 83945963

IUPAC3,7-dimethyl-1-propylindole-5-carboxylic acid
SMILESCCCn1cc(C)c2cc(C(=O)O)cc(C)c21
InChIInChI=1S/C14H17NO2/c1-4-5-15-8-10(3)12-7-11(14(16)17)6-9(2)13(12)15/h6-8H,4-5H2,1-3H3,(H,16,17)
InChIKeyBBPJEODMAYVETC-UHFFFAOYSA-N
MW231.29 g/mol
LogP3.37
Rot. Bonds3

About 3,7-dimethyl-1-propylindole-5-carboxylic acid

3,7-dimethyl-1-propylindole-5-carboxylic acid (PubChem CID 83945963) has the molecular formula C14H17NO2 and a molecular weight of 231.29 g/mol. Its IUPAC name is 3,7-dimethyl-1-propylindole-5-carboxylic acid.

Molecular Properties

Compound Name3,7-dimethyl-1-propylindole-5-carboxylic acid
PubChem CID83945963
Molecular FormulaC14H17NO2
Molecular Weight231.29 g/mol
Exact Mass231.13
IUPAC Name3,7-dimethyl-1-propylindole-5-carboxylic acid
SMILESCCCn1cc(C)c2cc(C(=O)O)cc(C)c21
InChIInChI=1S/C14H17NO2/c1-4-5-15-8-10(3)12-7-11(14(16)17)6-9(2)13(12)15/h6-8H,4-5H2,1-3H3,(H,16,17)
InChIKeyBBPJEODMAYVETC-UHFFFAOYSA-N
XLogP3.37
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.29
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-acetyl-7-methyl-1-propylindole-5-carboxylic acid
CID 83947911
1-butyl-7-methyl-3-propan-2-ylindole-5-carboxylic acid
CID 83945985
3-methyl-1-propylindole-5-carboxylic acid
CID 83945011
1,3-bis(2-aminoethyl)-7-methylindole-5-carboxylic acid
CID 83946020
7-tert-butyl-3-ethyl-1-propylindole-5-carboxylic acid
CID 83945594
7-tert-butyl-1-ethyl-3-methylindole-5-carboxylic acid
CID 83945566
1-(2-aminoethyl)-3-(1-hydroxyethyl)-7-methylindole-5-carboxylic acid
CID 83946012
3,7-dimethyl-1-propan-2-ylindole-5-carboxylic acid
CID 83945973
3-formyl-2,7-dimethyl-1-propylindole-5-carboxylic acid
CID 83947234
1-(3-hydroxypropyl)-3-methyl-7-propan-2-ylindole-5-carboxylic acid
CID 83945803
1-(2-aminoethyl)-7-methyl-3-(2-pyrrolidin-1-ylethyl)indole-5-carboxylic acid
CID 83947926
1-butyl-3-methylindole-5-carboxylic acid
CID 83946820

Frequently Asked Questions

What is the IUPAC name of 3,7-dimethyl-1-propylindole-5-carboxylic acid?
The IUPAC name of 3,7-dimethyl-1-propylindole-5-carboxylic acid (CID 83945963) is 3,7-dimethyl-1-propylindole-5-carboxylic acid.
What is the SMILES notation for 3,7-dimethyl-1-propylindole-5-carboxylic acid?
The canonical SMILES for 3,7-dimethyl-1-propylindole-5-carboxylic acid is CCCn1cc(C)c2cc(C(=O)O)cc(C)c21.
What is the InChIKey of 3,7-dimethyl-1-propylindole-5-carboxylic acid?
The InChIKey is BBPJEODMAYVETC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO2/c1-4-5-15-8-10(3)12-7-11(14(16)17)6-9(2)13(12)15/h6-8H,4-5H2,1-3H3,(H,16,17).
What are the key properties of 3,7-dimethyl-1-propylindole-5-carboxylic acid?
3,7-dimethyl-1-propylindole-5-carboxylic acid has a molecular weight of 231.29 g/mol, XLogP of 3.37, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,7-dimethyl-1-propylindole-5-carboxylic acid is sourced from PubChem (CID 83945963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).