1-(3-hydroxypropyl)-3,6-dimethylindole-7-carboxylic acid

C14H17NO3 — CID 83946407

IUPAC1-(3-hydroxypropyl)-3,6-dimethylindole-7-carboxylic acid
SMILESCc1ccc2c(C)cn(CCCO)c2c1C(=O)O
InChIInChI=1S/C14H17NO3/c1-9-4-5-11-10(2)8-15(6-3-7-16)13(11)12(9)14(17)18/h4-5,8,16H,3,6-7H2,1-2H3,(H,17,18)
InChIKeyJQEVJJVYCCDIAE-UHFFFAOYSA-N
MW247.29 g/mol
LogP2.34
Rot. Bonds4

About 1-(3-hydroxypropyl)-3,6-dimethylindole-7-carboxylic acid

1-(3-hydroxypropyl)-3,6-dimethylindole-7-carboxylic acid (PubChem CID 83946407) has the molecular formula C14H17NO3 and a molecular weight of 247.29 g/mol. Its IUPAC name is 1-(3-hydroxypropyl)-3,6-dimethylindole-7-carboxylic acid.

Molecular Properties

Compound Name1-(3-hydroxypropyl)-3,6-dimethylindole-7-carboxylic acid
PubChem CID83946407
Molecular FormulaC14H17NO3
Molecular Weight247.29 g/mol
Exact Mass247.12
IUPAC Name1-(3-hydroxypropyl)-3,6-dimethylindole-7-carboxylic acid
SMILESCc1ccc2c(C)cn(CCCO)c2c1C(=O)O
InChIInChI=1S/C14H17NO3/c1-9-4-5-11-10(2)8-15(6-3-7-16)13(11)12(9)14(17)18/h4-5,8,16H,3,6-7H2,1-2H3,(H,17,18)
InChIKeyJQEVJJVYCCDIAE-UHFFFAOYSA-N
XLogP2.34
TPSA62.46 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.29
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-(3-aminopropyl)-1-(3-hydroxypropyl)-6-methylindole-7-carboxylic acid
CID 83946411
1-ethyl-3,6-dimethylindole-7-carboxylic acid
CID 83946322
1-(3-hydroxypropyl)-2,3,6-trimethylindole-7-carboxylic acid
CID 83964760
1,3-bis(3-hydroxypropyl)-2,6-dimethylindole-7-carboxylic acid
CID 83964764
1,3-dibutyl-6-methylindole-7-carboxylic acid
CID 83946379
3-(3-hydroxypropyl)-1,6-dimethylindole-7-carboxylic acid
CID 83946348
1-(2-hydroxyethyl)-3-(3-hydroxypropyl)-2,6-dimethylindole-7-carboxylic acid
CID 83964701
3-(6,7-dichloro-3-methylindol-1-yl)propan-1-ol
CID 83944807
3-(2-aminoethyl)-1-(3-hydroxypropyl)-2,6-dimethylindole-7-carboxylic acid
CID 83964766
1-(3-hydroxypropyl)-3-methyl-7-propan-2-ylindole-5-carboxylic acid
CID 83945803
1-(2-aminoethyl)-3-(1-hydroxyethyl)-6-methylindole-7-carboxylic acid
CID 83946424
3-(2-aminoethyl)-1-ethyl-6-methylindole-7-carboxylic acid
CID 83946328

Frequently Asked Questions

What is the IUPAC name of 1-(3-hydroxypropyl)-3,6-dimethylindole-7-carboxylic acid?
The IUPAC name of 1-(3-hydroxypropyl)-3,6-dimethylindole-7-carboxylic acid (CID 83946407) is 1-(3-hydroxypropyl)-3,6-dimethylindole-7-carboxylic acid.
What is the SMILES notation for 1-(3-hydroxypropyl)-3,6-dimethylindole-7-carboxylic acid?
The canonical SMILES for 1-(3-hydroxypropyl)-3,6-dimethylindole-7-carboxylic acid is Cc1ccc2c(C)cn(CCCO)c2c1C(=O)O.
What is the InChIKey of 1-(3-hydroxypropyl)-3,6-dimethylindole-7-carboxylic acid?
The InChIKey is JQEVJJVYCCDIAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO3/c1-9-4-5-11-10(2)8-15(6-3-7-16)13(11)12(9)14(17)18/h4-5,8,16H,3,6-7H2,1-2H3,(H,17,18).
What are the key properties of 1-(3-hydroxypropyl)-3,6-dimethylindole-7-carboxylic acid?
1-(3-hydroxypropyl)-3,6-dimethylindole-7-carboxylic acid has a molecular weight of 247.29 g/mol, XLogP of 2.34, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-hydroxypropyl)-3,6-dimethylindole-7-carboxylic acid is sourced from PubChem (CID 83946407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).