1-(3-hydroxypropyl)-2-methyl-3-propan-2-ylindole-5-carboxylic acid

C16H21NO3 — CID 83944307

IUPAC1-(3-hydroxypropyl)-2-methyl-3-propan-2-ylindole-5-carboxylic acid
SMILESCc1c(C(C)C)c2cc(C(=O)O)ccc2n1CCCO
InChIInChI=1S/C16H21NO3/c1-10(2)15-11(3)17(7-4-8-18)14-6-5-12(16(19)20)9-13(14)15/h5-6,9-10,18H,4,7-8H2,1-3H3,(H,19,20)
InChIKeyOOLDWGAGXKDVDU-UHFFFAOYSA-N
MW275.35 g/mol
LogP3.15
Rot. Bonds5

About 1-(3-hydroxypropyl)-2-methyl-3-propan-2-ylindole-5-carboxylic acid

1-(3-hydroxypropyl)-2-methyl-3-propan-2-ylindole-5-carboxylic acid (PubChem CID 83944307) 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-5-carboxylic acid.

Molecular Properties

Compound Name1-(3-hydroxypropyl)-2-methyl-3-propan-2-ylindole-5-carboxylic acid
PubChem CID83944307
Molecular FormulaC16H21NO3
Molecular Weight275.35 g/mol
Exact Mass275.15
IUPAC Name1-(3-hydroxypropyl)-2-methyl-3-propan-2-ylindole-5-carboxylic acid
SMILESCc1c(C(C)C)c2cc(C(=O)O)ccc2n1CCCO
InChIInChI=1S/C16H21NO3/c1-10(2)15-11(3)17(7-4-8-18)14-6-5-12(16(19)20)9-13(14)15/h5-6,9-10,18H,4,7-8H2,1-3H3,(H,19,20)
InChIKeyOOLDWGAGXKDVDU-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

Computed Properties (RDKit)

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

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Related Compounds

1-butyl-2-methyl-3-propan-2-ylindole-5-carboxylic acid
CID 83944298
1-(5-hydroxypentyl)-2,3-dimethylindole-5-carboxylic acid
CID 62229225
1-(3-hydroxypropyl)-2-methyl-3,7-di(propan-2-yl)indole-5-carboxylic acid
CID 83964145
1-(2-hydroxyethyl)-3-(3-hydroxypropyl)-2-methylindole-5-carboxylic acid
CID 83944682
9-[6-(3,6-dicarboxycarbazol-9-yl)hexyl]carbazole-3,6-dicarboxylic acid
CID 53342508
1-(3-hydroxypropyl)-2,5-dimethyl-3-propan-2-ylindole-7-carboxylic acid
CID 83964458
1,3-dibutyl-2-methylindole-5-carboxylic acid
CID 83944299
1-(3-hydroxypropyl)-2-methyl-3-propan-2-ylindole-4-carboxylic acid
CID 83964043
1-(3-aminopropyl)-2,5-dimethyl-3-propan-2-ylindole-6-carboxylic acid
CID 83963953
3-(3-hydroxypropyl)-2-methyl-1-propan-2-ylindole-5-carboxylic acid
CID 83944291
1-butyl-3-formyl-2-methylindole-5-carboxylic acid
CID 83947383
7-tert-butyl-1-(2-hydroxyethyl)-2-methyl-3-propan-2-ylindole-5-carboxylic acid
CID 83963791

Frequently Asked Questions

What is the IUPAC name of 1-(3-hydroxypropyl)-2-methyl-3-propan-2-ylindole-5-carboxylic acid?
The IUPAC name of 1-(3-hydroxypropyl)-2-methyl-3-propan-2-ylindole-5-carboxylic acid (CID 83944307) is 1-(3-hydroxypropyl)-2-methyl-3-propan-2-ylindole-5-carboxylic acid.
What is the SMILES notation for 1-(3-hydroxypropyl)-2-methyl-3-propan-2-ylindole-5-carboxylic acid?
The canonical SMILES for 1-(3-hydroxypropyl)-2-methyl-3-propan-2-ylindole-5-carboxylic acid is Cc1c(C(C)C)c2cc(C(=O)O)ccc2n1CCCO.
What is the InChIKey of 1-(3-hydroxypropyl)-2-methyl-3-propan-2-ylindole-5-carboxylic acid?
The InChIKey is OOLDWGAGXKDVDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO3/c1-10(2)15-11(3)17(7-4-8-18)14-6-5-12(16(19)20)9-13(14)15/h5-6,9-10,18H,4,7-8H2,1-3H3,(H,19,20).
What are the key properties of 1-(3-hydroxypropyl)-2-methyl-3-propan-2-ylindole-5-carboxylic acid?
1-(3-hydroxypropyl)-2-methyl-3-propan-2-ylindole-5-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-5-carboxylic acid is sourced from PubChem (CID 83944307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).