1-(3-aminopropyl)-5-methyl-3-propan-2-ylindole-6-carboxylic acid

C16H22N2O2 — CID 83963567

IUPAC1-(3-aminopropyl)-5-methyl-3-propan-2-ylindole-6-carboxylic acid
SMILESCc1cc2c(C(C)C)cn(CCCN)c2cc1C(=O)O
InChIInChI=1S/C16H22N2O2/c1-10(2)14-9-18(6-4-5-17)15-8-12(16(19)20)11(3)7-13(14)15/h7-10H,4-6,17H2,1-3H3,(H,19,20)
InChIKeyMJARCGNTIJVKMG-UHFFFAOYSA-N
MW274.36 g/mol
LogP3.12
Rot. Bonds5

About 1-(3-aminopropyl)-5-methyl-3-propan-2-ylindole-6-carboxylic acid

1-(3-aminopropyl)-5-methyl-3-propan-2-ylindole-6-carboxylic acid (PubChem CID 83963567) has the molecular formula C16H22N2O2 and a molecular weight of 274.36 g/mol. Its IUPAC name is 1-(3-aminopropyl)-5-methyl-3-propan-2-ylindole-6-carboxylic acid.

Molecular Properties

Compound Name1-(3-aminopropyl)-5-methyl-3-propan-2-ylindole-6-carboxylic acid
PubChem CID83963567
Molecular FormulaC16H22N2O2
Molecular Weight274.36 g/mol
Exact Mass274.17
IUPAC Name1-(3-aminopropyl)-5-methyl-3-propan-2-ylindole-6-carboxylic acid
SMILESCc1cc2c(C(C)C)cn(CCCN)c2cc1C(=O)O
InChIInChI=1S/C16H22N2O2/c1-10(2)14-9-18(6-4-5-17)15-8-12(16(19)20)11(3)7-13(14)15/h7-10H,4-6,17H2,1-3H3,(H,19,20)
InChIKeyMJARCGNTIJVKMG-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-aminopropyl)-2,5-dimethyl-3-propan-2-ylindole-6-carboxylic acid
CID 83963953
3-(5-methyl-3-propan-2-ylindol-1-yl)propan-1-amine
CID 83948737
1-(3-aminopropyl)-5-tert-butyl-3-propan-2-ylindole-7-carboxylic acid
CID 83945547
2-[1-(3-aminopropyl)-5,6-dimethylindol-3-yl]acetic acid
CID 83944371
3-acetyl-1-(3-hydroxypropyl)-5-methylindole-6-carboxylic acid
CID 83947015
3-(3-aminopropyl)-1-(2-hydroxyethyl)-6-methylindole-5-carboxylic acid
CID 83963394
3-formyl-1-(3-hydroxypropyl)-5-methylindole-6-carboxylic acid
CID 83947017
1-(2-aminoethyl)-3-(1-hydroxyethyl)-2,5-dimethylindole-6-carboxylic acid
CID 83963959
1-(3-aminopropyl)-3-methylindole-4-carboxylic acid
CID 83945721
3-(3-ethyl-5,6-dimethylindol-1-yl)propan-1-amine
CID 83948289
1-(2-hydroxyethyl)-5,6-dimethylindole-3-carboxylic acid
CID 83947394
3-formyl-5-methyl-1-propylindole-6-carboxylic acid
CID 83947002

Frequently Asked Questions

What is the IUPAC name of 1-(3-aminopropyl)-5-methyl-3-propan-2-ylindole-6-carboxylic acid?
The IUPAC name of 1-(3-aminopropyl)-5-methyl-3-propan-2-ylindole-6-carboxylic acid (CID 83963567) is 1-(3-aminopropyl)-5-methyl-3-propan-2-ylindole-6-carboxylic acid.
What is the SMILES notation for 1-(3-aminopropyl)-5-methyl-3-propan-2-ylindole-6-carboxylic acid?
The canonical SMILES for 1-(3-aminopropyl)-5-methyl-3-propan-2-ylindole-6-carboxylic acid is Cc1cc2c(C(C)C)cn(CCCN)c2cc1C(=O)O.
What is the InChIKey of 1-(3-aminopropyl)-5-methyl-3-propan-2-ylindole-6-carboxylic acid?
The InChIKey is MJARCGNTIJVKMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O2/c1-10(2)14-9-18(6-4-5-17)15-8-12(16(19)20)11(3)7-13(14)15/h7-10H,4-6,17H2,1-3H3,(H,19,20).
What are the key properties of 1-(3-aminopropyl)-5-methyl-3-propan-2-ylindole-6-carboxylic acid?
1-(3-aminopropyl)-5-methyl-3-propan-2-ylindole-6-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)-5-methyl-3-propan-2-ylindole-6-carboxylic acid is sourced from PubChem (CID 83963567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).