2-[1-[2-(aminomethyl)pentanoyl]-2,3-dihydroindol-3-yl]acetic acid

C16H22N2O3 — CID 80572570

IUPAC2-[1-[2-(aminomethyl)pentanoyl]-2,3-dihydroindol-3-yl]acetic acid
SMILESCCCC(CN)C(=O)N1CC(CC(=O)O)c2ccccc21
InChIInChI=1S/C16H22N2O3/c1-2-5-11(9-17)16(21)18-10-12(8-15(19)20)13-6-3-4-7-14(13)18/h3-4,6-7,11-12H,2,5,8-10,17H2,1H3,(H,19,20)
InChIKeyPLDUOWAGJAPURT-UHFFFAOYSA-N
MW290.36 g/mol
LogP1.97
Rot. Bonds6

About 2-[1-[2-(aminomethyl)pentanoyl]-2,3-dihydroindol-3-yl]acetic acid

2-[1-[2-(aminomethyl)pentanoyl]-2,3-dihydroindol-3-yl]acetic acid (PubChem CID 80572570) has the molecular formula C16H22N2O3 and a molecular weight of 290.36 g/mol. Its IUPAC name is 2-[1-[2-(aminomethyl)pentanoyl]-2,3-dihydroindol-3-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[2-(aminomethyl)pentanoyl]-2,3-dihydroindol-3-yl]acetic acid
PubChem CID80572570
Molecular FormulaC16H22N2O3
Molecular Weight290.36 g/mol
Exact Mass290.16
IUPAC Name2-[1-[2-(aminomethyl)pentanoyl]-2,3-dihydroindol-3-yl]acetic acid
SMILESCCCC(CN)C(=O)N1CC(CC(=O)O)c2ccccc21
InChIInChI=1S/C16H22N2O3/c1-2-5-11(9-17)16(21)18-10-12(8-15(19)20)13-6-3-4-7-14(13)18/h3-4,6-7,11-12H,2,5,8-10,17H2,1H3,(H,19,20)
InChIKeyPLDUOWAGJAPURT-UHFFFAOYSA-N
XLogP1.97
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.36
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[1-(2-aminoacetyl)-2,3-dihydroindol-3-yl]acetic acid
CID 80573375
2-[1-[2-(methylamino)propanoyl]-2,3-dihydroindol-3-yl]acetic acid
CID 80573414
2-(1-acetyl-2,3-dihydroindol-3-yl)acetic acid
CID 44720734
2-[1-(2-amino-3-methoxypropanoyl)-2,3-dihydroindol-3-yl]acetic acid
CID 81101850
1-[2-(aminomethyl)butanoyl]-2,3-dihydroindole-3-carboxylic acid
CID 80564963
2-(1-pentanoyl-2,3-dihydroindol-3-yl)acetic acid
CID 79024077
2-[1-(2-methylsulfonylacetyl)-2,3-dihydroindol-3-yl]acetic acid
CID 80573660
2-[1-(tert-butylcarbamoyl)-2,3-dihydroindol-3-yl]acetic acid
CID 80573957
2-[1-(4-amino-4-methylpentanoyl)-2,3-dihydroindol-3-yl]acetic acid
CID 80572965
2-[1-(2-amino-2-oxoethyl)-2,3-dihydroindol-3-yl]acetic acid
CID 80578328
2-[1-(3-amino-2-methyl-3-oxopropyl)-2,3-dihydroindol-3-yl]acetic acid
CID 80578178
2-[1-(2,2,2-trifluoroethoxycarbonyl)-2,3-dihydroindol-3-yl]acetic acid
CID 80571667

Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-(aminomethyl)pentanoyl]-2,3-dihydroindol-3-yl]acetic acid?
The IUPAC name of 2-[1-[2-(aminomethyl)pentanoyl]-2,3-dihydroindol-3-yl]acetic acid (CID 80572570) is 2-[1-[2-(aminomethyl)pentanoyl]-2,3-dihydroindol-3-yl]acetic acid.
What is the SMILES notation for 2-[1-[2-(aminomethyl)pentanoyl]-2,3-dihydroindol-3-yl]acetic acid?
The canonical SMILES for 2-[1-[2-(aminomethyl)pentanoyl]-2,3-dihydroindol-3-yl]acetic acid is CCCC(CN)C(=O)N1CC(CC(=O)O)c2ccccc21.
What is the InChIKey of 2-[1-[2-(aminomethyl)pentanoyl]-2,3-dihydroindol-3-yl]acetic acid?
The InChIKey is PLDUOWAGJAPURT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O3/c1-2-5-11(9-17)16(21)18-10-12(8-15(19)20)13-6-3-4-7-14(13)18/h3-4,6-7,11-12H,2,5,8-10,17H2,1H3,(H,19,20).
What are the key properties of 2-[1-[2-(aminomethyl)pentanoyl]-2,3-dihydroindol-3-yl]acetic acid?
2-[1-[2-(aminomethyl)pentanoyl]-2,3-dihydroindol-3-yl]acetic acid has a molecular weight of 290.36 g/mol, XLogP of 1.97, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[2-(aminomethyl)pentanoyl]-2,3-dihydroindol-3-yl]acetic acid is sourced from PubChem (CID 80572570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).