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

C16H21NO3 — CID 83944291

IUPAC3-(3-hydroxypropyl)-2-methyl-1-propan-2-ylindole-5-carboxylic acid
SMILESCc1c(CCCO)c2cc(C(=O)O)ccc2n1C(C)C
InChIInChI=1S/C16H21NO3/c1-10(2)17-11(3)13(5-4-8-18)14-9-12(16(19)20)6-7-15(14)17/h6-7,9-10,18H,4-5,8H2,1-3H3,(H,19,20)
InChIKeyREGLKYZMLFCUSA-UHFFFAOYSA-N
MW275.35 g/mol
LogP3.15
Rot. Bonds5

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

3-(3-hydroxypropyl)-2-methyl-1-propan-2-ylindole-5-carboxylic acid (PubChem CID 83944291) has the molecular formula C16H21NO3 and a molecular weight of 275.35 g/mol. Its IUPAC name is 3-(3-hydroxypropyl)-2-methyl-1-propan-2-ylindole-5-carboxylic acid.

Molecular Properties

Compound Name3-(3-hydroxypropyl)-2-methyl-1-propan-2-ylindole-5-carboxylic acid
PubChem CID83944291
Molecular FormulaC16H21NO3
Molecular Weight275.35 g/mol
Exact Mass275.15
IUPAC Name3-(3-hydroxypropyl)-2-methyl-1-propan-2-ylindole-5-carboxylic acid
SMILESCc1c(CCCO)c2cc(C(=O)O)ccc2n1C(C)C
InChIInChI=1S/C16H21NO3/c1-10(2)17-11(3)13(5-4-8-18)14-9-12(16(19)20)6-7-15(14)17/h6-7,9-10,18H,4-5,8H2,1-3H3,(H,19,20)
InChIKeyREGLKYZMLFCUSA-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

3-(3-aminopropyl)-2-methyl-1-propan-2-ylindole-5-carboxylic acid
CID 83944292
3-(2-aminoethyl)-2-methyl-1-propan-2-ylindole-5-carboxylic acid
CID 83944293
1-(2-hydroxyethyl)-3-(3-hydroxypropyl)-2-methylindole-5-carboxylic acid
CID 83944682
2,3-dimethyl-1-propan-2-ylindole-5-carboxylic acid
CID 83944287
1,3-dibutyl-2-methylindole-5-carboxylic acid
CID 83944299
1-(3-hydroxypropyl)-2-methyl-3-propan-2-ylindole-5-carboxylic acid
CID 83944307
1-(5-hydroxypentyl)-2,3-dimethylindole-5-carboxylic acid
CID 62229225
3-(hydroxymethyl)-1-propan-2-ylindole-5-carboxylic acid
CID 117175803
1-(3-aminopropyl)-2-methyl-3-propylindole-5-carboxylic acid
CID 83944551
2,5-dimethyl-1-propan-2-yl-3-(2-pyrrolidin-1-ylethyl)indole-6-carboxylic acid
CID 83947123
1-butyl-2-methyl-3-propan-2-ylindole-5-carboxylic acid
CID 83944298
1-butyl-3-(3-hydroxypropyl)-2,7-dimethylindole-5-carboxylic acid
CID 83964347

Frequently Asked Questions

What is the IUPAC name of 3-(3-hydroxypropyl)-2-methyl-1-propan-2-ylindole-5-carboxylic acid?
The IUPAC name of 3-(3-hydroxypropyl)-2-methyl-1-propan-2-ylindole-5-carboxylic acid (CID 83944291) is 3-(3-hydroxypropyl)-2-methyl-1-propan-2-ylindole-5-carboxylic acid.
What is the SMILES notation for 3-(3-hydroxypropyl)-2-methyl-1-propan-2-ylindole-5-carboxylic acid?
The canonical SMILES for 3-(3-hydroxypropyl)-2-methyl-1-propan-2-ylindole-5-carboxylic acid is Cc1c(CCCO)c2cc(C(=O)O)ccc2n1C(C)C.
What is the InChIKey of 3-(3-hydroxypropyl)-2-methyl-1-propan-2-ylindole-5-carboxylic acid?
The InChIKey is REGLKYZMLFCUSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO3/c1-10(2)17-11(3)13(5-4-8-18)14-9-12(16(19)20)6-7-15(14)17/h6-7,9-10,18H,4-5,8H2,1-3H3,(H,19,20).
What are the key properties of 3-(3-hydroxypropyl)-2-methyl-1-propan-2-ylindole-5-carboxylic acid?
3-(3-hydroxypropyl)-2-methyl-1-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 3-(3-hydroxypropyl)-2-methyl-1-propan-2-ylindole-5-carboxylic acid is sourced from PubChem (CID 83944291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).