1-[2-(aminomethyl)butanoyl]-2,3-dihydroindole-3-carboxylic acid

C14H18N2O3 — CID 80564963

IUPAC1-[2-(aminomethyl)butanoyl]-2,3-dihydroindole-3-carboxylic acid
SMILESCCC(CN)C(=O)N1CC(C(=O)O)c2ccccc21
InChIInChI=1S/C14H18N2O3/c1-2-9(7-15)13(17)16-8-11(14(18)19)10-5-3-4-6-12(10)16/h3-6,9,11H,2,7-8,15H2,1H3,(H,18,19)
InChIKeyAFPTTWGDDXLQNH-UHFFFAOYSA-N
MW262.31 g/mol
LogP1.19
Rot. Bonds4

About 1-[2-(aminomethyl)butanoyl]-2,3-dihydroindole-3-carboxylic acid

1-[2-(aminomethyl)butanoyl]-2,3-dihydroindole-3-carboxylic acid (PubChem CID 80564963) has the molecular formula C14H18N2O3 and a molecular weight of 262.31 g/mol. Its IUPAC name is 1-[2-(aminomethyl)butanoyl]-2,3-dihydroindole-3-carboxylic acid.

Molecular Properties

Compound Name1-[2-(aminomethyl)butanoyl]-2,3-dihydroindole-3-carboxylic acid
PubChem CID80564963
Molecular FormulaC14H18N2O3
Molecular Weight262.31 g/mol
Exact Mass262.13
IUPAC Name1-[2-(aminomethyl)butanoyl]-2,3-dihydroindole-3-carboxylic acid
SMILESCCC(CN)C(=O)N1CC(C(=O)O)c2ccccc21
InChIInChI=1S/C14H18N2O3/c1-2-9(7-15)13(17)16-8-11(14(18)19)10-5-3-4-6-12(10)16/h3-6,9,11H,2,7-8,15H2,1H3,(H,18,19)
InChIKeyAFPTTWGDDXLQNH-UHFFFAOYSA-N
XLogP1.19
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.31
LogP ≤ 51.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-(2-aminopropanoyl)-2,3-dihydroindole-3-carboxylic acid
CID 80564978
1-(5-amino-2-methylpentanoyl)-2,3-dihydroindole-3-carboxylic acid
CID 115867162
1-(2-butoxypropanoyl)-2,3-dihydroindole-3-carboxylic acid
CID 120691226
2-[1-[2-(aminomethyl)pentanoyl]-2,3-dihydroindol-3-yl]acetic acid
CID 80572570
(3R)-1-[(2R)-2-phenylmethoxypropanoyl]-2,3-dihydroindole-3-carboxylic acid
CID 125140823
1-(5-aminohexanoyl)-2,3-dihydroindole-3-carboxylic acid
CID 82851509
1-[2-(3-methylphenoxy)butanoyl]-2,3-dihydroindole-3-carboxylic acid
CID 120977558
1-octanoyl-2,3-dihydroindole-3-carboxylic acid
CID 80564889
1-[(Z)-2-methylpent-2-enoyl]-2,3-dihydroindole-3-carboxylic acid
CID 80565007
1-(2-phenylacetyl)-2,3-dihydroindole-3-carboxylic acid
CID 80563027
2-(aminomethyl)-1-(4-methyl-2,3-dihydroquinoxalin-1-yl)butan-1-one
CID 63779129
1-[cyclopropyl(ethyl)carbamoyl]-2,3-dihydroindole-3-carboxylic acid
CID 80565487

Frequently Asked Questions

What is the IUPAC name of 1-[2-(aminomethyl)butanoyl]-2,3-dihydroindole-3-carboxylic acid?
The IUPAC name of 1-[2-(aminomethyl)butanoyl]-2,3-dihydroindole-3-carboxylic acid (CID 80564963) is 1-[2-(aminomethyl)butanoyl]-2,3-dihydroindole-3-carboxylic acid.
What is the SMILES notation for 1-[2-(aminomethyl)butanoyl]-2,3-dihydroindole-3-carboxylic acid?
The canonical SMILES for 1-[2-(aminomethyl)butanoyl]-2,3-dihydroindole-3-carboxylic acid is CCC(CN)C(=O)N1CC(C(=O)O)c2ccccc21.
What is the InChIKey of 1-[2-(aminomethyl)butanoyl]-2,3-dihydroindole-3-carboxylic acid?
The InChIKey is AFPTTWGDDXLQNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O3/c1-2-9(7-15)13(17)16-8-11(14(18)19)10-5-3-4-6-12(10)16/h3-6,9,11H,2,7-8,15H2,1H3,(H,18,19).
What are the key properties of 1-[2-(aminomethyl)butanoyl]-2,3-dihydroindole-3-carboxylic acid?
1-[2-(aminomethyl)butanoyl]-2,3-dihydroindole-3-carboxylic acid has a molecular weight of 262.31 g/mol, XLogP of 1.19, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(aminomethyl)butanoyl]-2,3-dihydroindole-3-carboxylic acid is sourced from PubChem (CID 80564963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).