2-amino-3-(1,2-dimethyl-5-pyridin-4-ylindol-3-yl)propanoic acid

C18H19N3O2 — CID 126584122

IUPAC2-amino-3-(1,2-dimethyl-5-pyridin-4-ylindol-3-yl)propanoic acid
SMILESCc1c(CC(N)C(=O)O)c2cc(-c3ccncc3)ccc2n1C
InChIInChI=1S/C18H19N3O2/c1-11-14(10-16(19)18(22)23)15-9-13(3-4-17(15)21(11)2)12-5-7-20-8-6-12/h3-9,16H,10,19H2,1-2H3,(H,22,23)
InChIKeyBHWWJQDUYUIRHY-UHFFFAOYSA-N
MW309.37 g/mol
LogP2.50
Rot. Bonds4

About 2-amino-3-(1,2-dimethyl-5-pyridin-4-ylindol-3-yl)propanoic acid

2-amino-3-(1,2-dimethyl-5-pyridin-4-ylindol-3-yl)propanoic acid (PubChem CID 126584122) has the molecular formula C18H19N3O2 and a molecular weight of 309.37 g/mol. Its IUPAC name is 2-amino-3-(1,2-dimethyl-5-pyridin-4-ylindol-3-yl)propanoic acid.

Molecular Properties

Compound Name2-amino-3-(1,2-dimethyl-5-pyridin-4-ylindol-3-yl)propanoic acid
PubChem CID126584122
Molecular FormulaC18H19N3O2
Molecular Weight309.37 g/mol
Exact Mass309.15
IUPAC Name2-amino-3-(1,2-dimethyl-5-pyridin-4-ylindol-3-yl)propanoic acid
SMILESCc1c(CC(N)C(=O)O)c2cc(-c3ccncc3)ccc2n1C
InChIInChI=1S/C18H19N3O2/c1-11-14(10-16(19)18(22)23)15-9-13(3-4-17(15)21(11)2)12-5-7-20-8-6-12/h3-9,16H,10,19H2,1-2H3,(H,22,23)
InChIKeyBHWWJQDUYUIRHY-UHFFFAOYSA-N
XLogP2.50
TPSA81.14 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.37
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Related Compounds

L-Tryptophan
CID 6305
1H-Indole-3-propanoic acid
CID 3744
D-Tryptophan
CID 9060
Dl-Tryptophan
CID 1148
N-Acetyl-L-tryptophan
CID 700653
N-Acetyltryptophan
CID 2002
Indoximod
CID 405012
2-azaniumyl-3-(1H-indol-3-yl)propanoate
CID 4099458
Valyltryptophan
CID 168182
1,2,3,4-Tetrahydro-Beta-Carboline-3-Carboxylic Acid
CID 98285
1-Methyl-L-tryptophan
CID 676159
Hypaphorine
CID 442106

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-(1,2-dimethyl-5-pyridin-4-ylindol-3-yl)propanoic acid?
The IUPAC name of 2-amino-3-(1,2-dimethyl-5-pyridin-4-ylindol-3-yl)propanoic acid (CID 126584122) is 2-amino-3-(1,2-dimethyl-5-pyridin-4-ylindol-3-yl)propanoic acid.
What is the SMILES notation for 2-amino-3-(1,2-dimethyl-5-pyridin-4-ylindol-3-yl)propanoic acid?
The canonical SMILES for 2-amino-3-(1,2-dimethyl-5-pyridin-4-ylindol-3-yl)propanoic acid is Cc1c(CC(N)C(=O)O)c2cc(-c3ccncc3)ccc2n1C.
What is the InChIKey of 2-amino-3-(1,2-dimethyl-5-pyridin-4-ylindol-3-yl)propanoic acid?
The InChIKey is BHWWJQDUYUIRHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O2/c1-11-14(10-16(19)18(22)23)15-9-13(3-4-17(15)21(11)2)12-5-7-20-8-6-12/h3-9,16H,10,19H2,1-2H3,(H,22,23).
What are the key properties of 2-amino-3-(1,2-dimethyl-5-pyridin-4-ylindol-3-yl)propanoic acid?
2-amino-3-(1,2-dimethyl-5-pyridin-4-ylindol-3-yl)propanoic acid has a molecular weight of 309.37 g/mol, XLogP of 2.50, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-(1,2-dimethyl-5-pyridin-4-ylindol-3-yl)propanoic acid is sourced from PubChem (CID 126584122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).