(2S)-2-(3-methyl-7-oxo-4,5-dihydro-1H-pyrrolo[2,3-c]pyridin-6-yl)-3-phenylpropanoic acid

C17H18N2O3 — CID 23559819

IUPAC(2S)-2-(3-methyl-7-oxo-4,5-dihydro-1H-pyrrolo[2,3-c]pyridin-6-yl)-3-phenylpropanoic acid
SMILESCc1c[nH]c2c1CCN([C@@H](Cc1ccccc1)C(=O)O)C2=O
InChIInChI=1S/C17H18N2O3/c1-11-10-18-15-13(11)7-8-19(16(15)20)14(17(21)22)9-12-5-3-2-4-6-12/h2-6,10,14,18H,7-9H2,1H3,(H,21,22)/t14-/m0/s1
InChIKeyZJTWASUPHQHJLE-AWEZNQCLSA-N
MW298.34 g/mol
LogP2.02
Rot. Bonds4

About (2S)-2-(3-methyl-7-oxo-4,5-dihydro-1H-pyrrolo[2,3-c]pyridin-6-yl)-3-phenylpropanoic acid

(2S)-2-(3-methyl-7-oxo-4,5-dihydro-1H-pyrrolo[2,3-c]pyridin-6-yl)-3-phenylpropanoic acid (PubChem CID 23559819) has the molecular formula C17H18N2O3 and a molecular weight of 298.34 g/mol. Its IUPAC name is (2S)-2-(3-methyl-7-oxo-4,5-dihydro-1H-pyrrolo[2,3-c]pyridin-6-yl)-3-phenylpropanoic acid.

Molecular Properties

Compound Name(2S)-2-(3-methyl-7-oxo-4,5-dihydro-1H-pyrrolo[2,3-c]pyridin-6-yl)-3-phenylpropanoic acid
PubChem CID23559819
Molecular FormulaC17H18N2O3
Molecular Weight298.34 g/mol
Exact Mass298.13
IUPAC Name(2S)-2-(3-methyl-7-oxo-4,5-dihydro-1H-pyrrolo[2,3-c]pyridin-6-yl)-3-phenylpropanoic acid
SMILESCc1c[nH]c2c1CCN([C@@H](Cc1ccccc1)C(=O)O)C2=O
InChIInChI=1S/C17H18N2O3/c1-11-10-18-15-13(11)7-8-19(16(15)20)14(17(21)22)9-12-5-3-2-4-6-12/h2-6,10,14,18H,7-9H2,1H3,(H,21,22)/t14-/m0/s1
InChIKeyZJTWASUPHQHJLE-AWEZNQCLSA-N
XLogP2.02
TPSA73.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.34
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-(1-oxo-3,4-dihydroisoquinolin-2-yl)-3-phenylpropanoic acid
CID 141059879
ethyl (E)-5-[(3S)-2-hydroxypyrrolidin-3-yl]-4-[[(2S)-2-(3-methyl-7-oxo-4,5-dihydro-1H-pyrrolo[2,3-c]pyridin-6-yl)-3-phenylpropanoyl]amino]pent-2-enoate
CID 142066924
2-(1-oxo-3,4-dihydroisoquinolin-2-yl)-3-phenylpropanoic acid;3-phenylpropanoic acid
CID 158988119
2-(2,7-dioxoazepan-1-yl)-3-phenylpropanoic acid
CID 43446699
(2S)-2-(3,4-dichloro-2,5-dioxopyrrol-1-yl)-3-phenylpropanoic acid
CID 67791576
2-(3-oxo-1,2-oxazolidin-2-yl)-3-phenylpropanoic acid
CID 10105471
(2S)-2-(1,3-dioxoisoindol-2-yl)-3-(4-methylphenyl)propanoic acid
CID 154722861
(2S)-2-[(3R,4S)-3-(1,3-dioxoisoindol-2-yl)-4-methyl-2-oxopyrrolidin-1-yl]-3-phenylpropanoic acid
CID 164673518
methyl (2S)-2-[4-[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]piperazin-1-yl]-3-phenylpropanoate
CID 11090885
N-benzyl-2-(2-oxoazetidin-1-yl)-3-phenylpropanamide
CID 5278763
1-[(1S)-1-carboxy-2-phenylethyl]-6-oxopyridine-3-carboxylic acid
CID 110087818
2-(3-oxo-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyrazin-2-yl)-3-phenylpropanoic acid;hydrochloride
CID 155089820

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(3-methyl-7-oxo-4,5-dihydro-1H-pyrrolo[2,3-c]pyridin-6-yl)-3-phenylpropanoic acid?
The IUPAC name of (2S)-2-(3-methyl-7-oxo-4,5-dihydro-1H-pyrrolo[2,3-c]pyridin-6-yl)-3-phenylpropanoic acid (CID 23559819) is (2S)-2-(3-methyl-7-oxo-4,5-dihydro-1H-pyrrolo[2,3-c]pyridin-6-yl)-3-phenylpropanoic acid.
What is the SMILES notation for (2S)-2-(3-methyl-7-oxo-4,5-dihydro-1H-pyrrolo[2,3-c]pyridin-6-yl)-3-phenylpropanoic acid?
The canonical SMILES for (2S)-2-(3-methyl-7-oxo-4,5-dihydro-1H-pyrrolo[2,3-c]pyridin-6-yl)-3-phenylpropanoic acid is Cc1c[nH]c2c1CCN([C@@H](Cc1ccccc1)C(=O)O)C2=O.
What is the InChIKey of (2S)-2-(3-methyl-7-oxo-4,5-dihydro-1H-pyrrolo[2,3-c]pyridin-6-yl)-3-phenylpropanoic acid?
The InChIKey is ZJTWASUPHQHJLE-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H18N2O3/c1-11-10-18-15-13(11)7-8-19(16(15)20)14(17(21)22)9-12-5-3-2-4-6-12/h2-6,10,14,18H,7-9H2,1H3,(H,21,22)/t14-/m0/s1.
What are the key properties of (2S)-2-(3-methyl-7-oxo-4,5-dihydro-1H-pyrrolo[2,3-c]pyridin-6-yl)-3-phenylpropanoic acid?
(2S)-2-(3-methyl-7-oxo-4,5-dihydro-1H-pyrrolo[2,3-c]pyridin-6-yl)-3-phenylpropanoic acid has a molecular weight of 298.34 g/mol, XLogP of 2.02, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(3-methyl-7-oxo-4,5-dihydro-1H-pyrrolo[2,3-c]pyridin-6-yl)-3-phenylpropanoic acid is sourced from PubChem (CID 23559819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).