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

C16H22N2O2 — CID 83964053

IUPAC1-(3-aminopropyl)-2-methyl-3-propan-2-ylindole-4-carboxylic acid
SMILESCc1c(C(C)C)c2c(C(=O)O)cccc2n1CCCN
InChIInChI=1S/C16H22N2O2/c1-10(2)14-11(3)18(9-5-8-17)13-7-4-6-12(15(13)14)16(19)20/h4,6-7,10H,5,8-9,17H2,1-3H3,(H,19,20)
InChIKeyOBTFBALIRXYPLU-UHFFFAOYSA-N
MW274.36 g/mol
LogP3.12
Rot. Bonds5

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

1-(3-aminopropyl)-2-methyl-3-propan-2-ylindole-4-carboxylic acid (PubChem CID 83964053) has the molecular formula C16H22N2O2 and a molecular weight of 274.36 g/mol. Its IUPAC name is 1-(3-aminopropyl)-2-methyl-3-propan-2-ylindole-4-carboxylic acid.

Molecular Properties

Compound Name1-(3-aminopropyl)-2-methyl-3-propan-2-ylindole-4-carboxylic acid
PubChem CID83964053
Molecular FormulaC16H22N2O2
Molecular Weight274.36 g/mol
Exact Mass274.17
IUPAC Name1-(3-aminopropyl)-2-methyl-3-propan-2-ylindole-4-carboxylic acid
SMILESCc1c(C(C)C)c2c(C(=O)O)cccc2n1CCCN
InChIInChI=1S/C16H22N2O2/c1-10(2)14-11(3)18(9-5-8-17)13-7-4-6-12(15(13)14)16(19)20/h4,6-7,10H,5,8-9,17H2,1-3H3,(H,19,20)
InChIKeyOBTFBALIRXYPLU-UHFFFAOYSA-N
XLogP3.12
TPSA68.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.36
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

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
1-(3-aminopropyl)-2-methyl-3-(2-pyrrolidin-1-ylethyl)indole-4-carboxylic acid
CID 83947165
1-(3-aminopropyl)-3-methylindole-4-carboxylic acid
CID 83945721
1-(3-aminopropyl)-3-ethyl-2-methylindole-7-carboxylic acid
CID 83963664
1-(2-aminoethyl)-3-(1-hydroxyethyl)-2-methylindole-7-carboxylic acid
CID 83963675
1-(3-aminopropyl)-3-butyl-2-methylindole-7-carboxylic acid
CID 83963670
1-(3-aminopropyl)-3-(1-hydroxyethyl)-2,5-dimethylindole-7-carboxylic acid
CID 83964464
1-(3-aminopropyl)-7-ethyl-2-methyl-3-propan-2-ylindole-5-carboxylic acid
CID 83964267
3-butyl-1-ethyl-2-methylindole-4-carboxylic acid
CID 83963981
1-(2-aminoethyl)-3-(1-hydroxyethyl)-2,5-dimethylindole-6-carboxylic acid
CID 83963959
1-(3-hydroxypropyl)-2-methyl-3-propan-2-ylindole-5-carboxylic acid
CID 83944307

Frequently Asked Questions

What is the IUPAC name of 1-(3-aminopropyl)-2-methyl-3-propan-2-ylindole-4-carboxylic acid?
The IUPAC name of 1-(3-aminopropyl)-2-methyl-3-propan-2-ylindole-4-carboxylic acid (CID 83964053) is 1-(3-aminopropyl)-2-methyl-3-propan-2-ylindole-4-carboxylic acid.
What is the SMILES notation for 1-(3-aminopropyl)-2-methyl-3-propan-2-ylindole-4-carboxylic acid?
The canonical SMILES for 1-(3-aminopropyl)-2-methyl-3-propan-2-ylindole-4-carboxylic acid is Cc1c(C(C)C)c2c(C(=O)O)cccc2n1CCCN.
What is the InChIKey of 1-(3-aminopropyl)-2-methyl-3-propan-2-ylindole-4-carboxylic acid?
The InChIKey is OBTFBALIRXYPLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O2/c1-10(2)14-11(3)18(9-5-8-17)13-7-4-6-12(15(13)14)16(19)20/h4,6-7,10H,5,8-9,17H2,1-3H3,(H,19,20).
What are the key properties of 1-(3-aminopropyl)-2-methyl-3-propan-2-ylindole-4-carboxylic acid?
1-(3-aminopropyl)-2-methyl-3-propan-2-ylindole-4-carboxylic acid has a molecular weight of 274.36 g/mol, XLogP of 3.12, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-aminopropyl)-2-methyl-3-propan-2-ylindole-4-carboxylic acid is sourced from PubChem (CID 83964053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).