1-(3-hydroxypropyl)-2-methyl-3-propan-2-ylindole-4-carboxylic acid

C16H21NO3 — CID 83964043

IUPAC1-(3-hydroxypropyl)-2-methyl-3-propan-2-ylindole-4-carboxylic acid
SMILESCc1c(C(C)C)c2c(C(=O)O)cccc2n1CCCO
InChIInChI=1S/C16H21NO3/c1-10(2)14-11(3)17(8-5-9-18)13-7-4-6-12(15(13)14)16(19)20/h4,6-7,10,18H,5,8-9H2,1-3H3,(H,19,20)
InChIKeyLARNARXVSGBWKH-UHFFFAOYSA-N
MW275.35 g/mol
LogP3.15
Rot. Bonds5

About 1-(3-hydroxypropyl)-2-methyl-3-propan-2-ylindole-4-carboxylic acid

1-(3-hydroxypropyl)-2-methyl-3-propan-2-ylindole-4-carboxylic acid (PubChem CID 83964043) has the molecular formula C16H21NO3 and a molecular weight of 275.35 g/mol. Its IUPAC name is 1-(3-hydroxypropyl)-2-methyl-3-propan-2-ylindole-4-carboxylic acid.

Molecular Properties

Compound Name1-(3-hydroxypropyl)-2-methyl-3-propan-2-ylindole-4-carboxylic acid
PubChem CID83964043
Molecular FormulaC16H21NO3
Molecular Weight275.35 g/mol
Exact Mass275.15
IUPAC Name1-(3-hydroxypropyl)-2-methyl-3-propan-2-ylindole-4-carboxylic acid
SMILESCc1c(C(C)C)c2c(C(=O)O)cccc2n1CCCO
InChIInChI=1S/C16H21NO3/c1-10(2)14-11(3)17(8-5-9-18)13-7-4-6-12(15(13)14)16(19)20/h4,6-7,10,18H,5,8-9H2,1-3H3,(H,19,20)
InChIKeyLARNARXVSGBWKH-UHFFFAOYSA-N
XLogP3.15
TPSA62.46 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.35
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-(3-aminopropyl)-2-methyl-3-propan-2-ylindole-4-carboxylic acid
CID 83964053
1-(3-hydroxypropyl)-2-methyl-3-propan-2-ylindole-5-carboxylic acid
CID 83944307
1-(3-hydroxypropyl)-2,5-dimethyl-3-propan-2-ylindole-7-carboxylic acid
CID 83964458
1-(3-aminopropyl)-2-methyl-3-(2-pyrrolidin-1-ylethyl)indole-4-carboxylic acid
CID 83947165
1-(3-aminopropyl)-2,5-dimethyl-3-propan-2-ylindole-6-carboxylic acid
CID 83963953
1-(3-hydroxypropyl)-2-methyl-3,7-di(propan-2-yl)indole-5-carboxylic acid
CID 83964145
3-(4-hydroxybutyl)-2-propan-2-ylbenzimidazole-4-carboxylic acid
CID 106842848
3-butyl-1-ethyl-2-methylindole-4-carboxylic acid
CID 83963981
4-hydroxy-1-(3-methylbutyl)-2-oxoquinoline-5-carboxylic acid
CID 151487870
2-methyl-1-(5-methylhexyl)benzimidazole-4-carboxylic acid
CID 115543972
1-butyl-2-methyl-3-propan-2-ylindole-5-carboxylic acid
CID 83944298
3-acetyl-1,2-dimethylindole-4-carboxylic acid
CID 83947145

Frequently Asked Questions

What is the IUPAC name of 1-(3-hydroxypropyl)-2-methyl-3-propan-2-ylindole-4-carboxylic acid?
The IUPAC name of 1-(3-hydroxypropyl)-2-methyl-3-propan-2-ylindole-4-carboxylic acid (CID 83964043) is 1-(3-hydroxypropyl)-2-methyl-3-propan-2-ylindole-4-carboxylic acid.
What is the SMILES notation for 1-(3-hydroxypropyl)-2-methyl-3-propan-2-ylindole-4-carboxylic acid?
The canonical SMILES for 1-(3-hydroxypropyl)-2-methyl-3-propan-2-ylindole-4-carboxylic acid is Cc1c(C(C)C)c2c(C(=O)O)cccc2n1CCCO.
What is the InChIKey of 1-(3-hydroxypropyl)-2-methyl-3-propan-2-ylindole-4-carboxylic acid?
The InChIKey is LARNARXVSGBWKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO3/c1-10(2)14-11(3)17(8-5-9-18)13-7-4-6-12(15(13)14)16(19)20/h4,6-7,10,18H,5,8-9H2,1-3H3,(H,19,20).
What are the key properties of 1-(3-hydroxypropyl)-2-methyl-3-propan-2-ylindole-4-carboxylic acid?
1-(3-hydroxypropyl)-2-methyl-3-propan-2-ylindole-4-carboxylic acid has a molecular weight of 275.35 g/mol, XLogP of 3.15, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-hydroxypropyl)-2-methyl-3-propan-2-ylindole-4-carboxylic acid is sourced from PubChem (CID 83964043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).