3-[(1-methyl-2,3-dihydroindol-5-yl)methyl-propan-2-ylamino]propanoic acid

C16H24N2O2 — CID 65057405

IUPAC3-[(1-methyl-2,3-dihydroindol-5-yl)methyl-propan-2-ylamino]propanoic acid
SMILESCC(C)N(CCC(=O)O)Cc1ccc2c(c1)CCN2C
InChIInChI=1S/C16H24N2O2/c1-12(2)18(9-7-16(19)20)11-13-4-5-15-14(10-13)6-8-17(15)3/h4-5,10,12H,6-9,11H2,1-3H3,(H,19,20)
InChIKeyAFEJKRYXVYPRKS-UHFFFAOYSA-N
MW276.38 g/mol
LogP2.36
Rot. Bonds6

About 3-[(1-methyl-2,3-dihydroindol-5-yl)methyl-propan-2-ylamino]propanoic acid

3-[(1-methyl-2,3-dihydroindol-5-yl)methyl-propan-2-ylamino]propanoic acid (PubChem CID 65057405) has the molecular formula C16H24N2O2 and a molecular weight of 276.38 g/mol. Its IUPAC name is 3-[(1-methyl-2,3-dihydroindol-5-yl)methyl-propan-2-ylamino]propanoic acid.

Molecular Properties

Compound Name3-[(1-methyl-2,3-dihydroindol-5-yl)methyl-propan-2-ylamino]propanoic acid
PubChem CID65057405
Molecular FormulaC16H24N2O2
Molecular Weight276.38 g/mol
Exact Mass276.18
IUPAC Name3-[(1-methyl-2,3-dihydroindol-5-yl)methyl-propan-2-ylamino]propanoic acid
SMILESCC(C)N(CCC(=O)O)Cc1ccc2c(c1)CCN2C
InChIInChI=1S/C16H24N2O2/c1-12(2)18(9-7-16(19)20)11-13-4-5-15-14(10-13)6-8-17(15)3/h4-5,10,12H,6-9,11H2,1-3H3,(H,19,20)
InChIKeyAFEJKRYXVYPRKS-UHFFFAOYSA-N
XLogP2.36
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.38
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(1-methyl-2,3-dihydroindol-5-yl)methyl-propan-2-ylamino]propanoic acid?
The IUPAC name of 3-[(1-methyl-2,3-dihydroindol-5-yl)methyl-propan-2-ylamino]propanoic acid (CID 65057405) is 3-[(1-methyl-2,3-dihydroindol-5-yl)methyl-propan-2-ylamino]propanoic acid.
What is the SMILES notation for 3-[(1-methyl-2,3-dihydroindol-5-yl)methyl-propan-2-ylamino]propanoic acid?
The canonical SMILES for 3-[(1-methyl-2,3-dihydroindol-5-yl)methyl-propan-2-ylamino]propanoic acid is CC(C)N(CCC(=O)O)Cc1ccc2c(c1)CCN2C.
What is the InChIKey of 3-[(1-methyl-2,3-dihydroindol-5-yl)methyl-propan-2-ylamino]propanoic acid?
The InChIKey is AFEJKRYXVYPRKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O2/c1-12(2)18(9-7-16(19)20)11-13-4-5-15-14(10-13)6-8-17(15)3/h4-5,10,12H,6-9,11H2,1-3H3,(H,19,20).
What are the key properties of 3-[(1-methyl-2,3-dihydroindol-5-yl)methyl-propan-2-ylamino]propanoic acid?
3-[(1-methyl-2,3-dihydroindol-5-yl)methyl-propan-2-ylamino]propanoic acid has a molecular weight of 276.38 g/mol, XLogP of 2.36, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1-methyl-2,3-dihydroindol-5-yl)methyl-propan-2-ylamino]propanoic acid is sourced from PubChem (CID 65057405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).