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

C13H18N2O2 — CID 62096350

IUPAC2-[(1-methyl-2,3-dihydroindol-5-yl)methylamino]propanoic acid
SMILESCC(NCc1ccc2c(c1)CCN2C)C(=O)O
InChIInChI=1S/C13H18N2O2/c1-9(13(16)17)14-8-10-3-4-12-11(7-10)5-6-15(12)2/h3-4,7,9,14H,5-6,8H2,1-2H3,(H,16,17)
InChIKeyYSQRLXDUWDLTEX-UHFFFAOYSA-N
MW234.30 g/mol
LogP1.24
Rot. Bonds4

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

2-[(1-methyl-2,3-dihydroindol-5-yl)methylamino]propanoic acid (PubChem CID 62096350) has the molecular formula C13H18N2O2 and a molecular weight of 234.30 g/mol. Its IUPAC name is 2-[(1-methyl-2,3-dihydroindol-5-yl)methylamino]propanoic acid.

Molecular Properties

Compound Name2-[(1-methyl-2,3-dihydroindol-5-yl)methylamino]propanoic acid
PubChem CID62096350
Molecular FormulaC13H18N2O2
Molecular Weight234.30 g/mol
Exact Mass234.14
IUPAC Name2-[(1-methyl-2,3-dihydroindol-5-yl)methylamino]propanoic acid
SMILESCC(NCc1ccc2c(c1)CCN2C)C(=O)O
InChIInChI=1S/C13H18N2O2/c1-9(13(16)17)14-8-10-3-4-12-11(7-10)5-6-15(12)2/h3-4,7,9,14H,5-6,8H2,1-2H3,(H,16,17)
InChIKeyYSQRLXDUWDLTEX-UHFFFAOYSA-N
XLogP1.24
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.30
LogP ≤ 51.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[(1-methyl-2,3-dihydroindol-5-yl)methyl]butan-2-amine
CID 62070504
4-methyl-2-[(1-methyl-3,4-dihydro-2H-quinolin-6-yl)methylamino]pentanoic acid
CID 62095154
(2R)-2-(2,3-dihydro-1H-inden-5-ylmethylamino)propanoic acid
CID 83195277
(1R)-N-[(1-methyl-2,3-dihydroindol-5-yl)methyl]-1-phenylethanamine
CID 81350665
4-methyl-N-[(1-methyl-2,3-dihydroindol-5-yl)methyl]pentan-2-amine
CID 62096505
2-[(1-methyl-3,4-dihydro-2H-quinolin-6-yl)methylamino]-N-propylpropanamide
CID 62097569
5-methyl-N-[(1-methyl-2,3-dihydroindol-5-yl)methyl]hexan-2-amine
CID 62096489
2-methyl-3-[(1-methyl-2,3-dihydroindol-5-yl)methylamino]propan-1-ol
CID 65031805
3-methoxy-2-[(1-methyl-2,3-dihydroindol-5-yl)methylamino]propan-1-ol
CID 114078771
1-methoxy-3-methyl-N-[(1-methyl-2,3-dihydroindol-5-yl)methyl]butan-2-amine
CID 65047506
N-[(1-methyl-2,3-dihydroindol-5-yl)methyl]-2-phenylacetamide
CID 110483038
2-ethyl-N-[(1-methyl-2,3-dihydroindol-5-yl)methyl]butanamide
CID 110481403

Frequently Asked Questions

What is the IUPAC name of 2-[(1-methyl-2,3-dihydroindol-5-yl)methylamino]propanoic acid?
The IUPAC name of 2-[(1-methyl-2,3-dihydroindol-5-yl)methylamino]propanoic acid (CID 62096350) is 2-[(1-methyl-2,3-dihydroindol-5-yl)methylamino]propanoic acid.
What is the SMILES notation for 2-[(1-methyl-2,3-dihydroindol-5-yl)methylamino]propanoic acid?
The canonical SMILES for 2-[(1-methyl-2,3-dihydroindol-5-yl)methylamino]propanoic acid is CC(NCc1ccc2c(c1)CCN2C)C(=O)O.
What is the InChIKey of 2-[(1-methyl-2,3-dihydroindol-5-yl)methylamino]propanoic acid?
The InChIKey is YSQRLXDUWDLTEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O2/c1-9(13(16)17)14-8-10-3-4-12-11(7-10)5-6-15(12)2/h3-4,7,9,14H,5-6,8H2,1-2H3,(H,16,17).
What are the key properties of 2-[(1-methyl-2,3-dihydroindol-5-yl)methylamino]propanoic acid?
2-[(1-methyl-2,3-dihydroindol-5-yl)methylamino]propanoic acid has a molecular weight of 234.30 g/mol, XLogP of 1.24, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-methyl-2,3-dihydroindol-5-yl)methylamino]propanoic acid is sourced from PubChem (CID 62096350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).