(2R)-1-(2,3-dihydropyrrolo[2,3-b]pyridin-1-yl)-2-[(S)-hydroxy(phenyl)methyl]but-3-en-1-one

C18H18N2O2 — CID 177465399

IUPAC(2R)-1-(2,3-dihydropyrrolo[2,3-b]pyridin-1-yl)-2-[(S)-hydroxy(phenyl)methyl]but-3-en-1-one
SMILESC=C[C@@H](C(=O)N1CCc2cccnc21)[C@H](O)c1ccccc1
InChIInChI=1S/C18H18N2O2/c1-2-15(16(21)13-7-4-3-5-8-13)18(22)20-12-10-14-9-6-11-19-17(14)20/h2-9,11,15-16,21H,1,10,12H2/t15-,16-/m1/s1
InChIKeyCRRUDSSVWZWNJL-HZPDHXFCSA-N
MW294.35 g/mol
LogP2.51
Rot. Bonds4

About (2R)-1-(2,3-dihydropyrrolo[2,3-b]pyridin-1-yl)-2-[(S)-hydroxy(phenyl)methyl]but-3-en-1-one

(2R)-1-(2,3-dihydropyrrolo[2,3-b]pyridin-1-yl)-2-[(S)-hydroxy(phenyl)methyl]but-3-en-1-one (PubChem CID 177465399) has the molecular formula C18H18N2O2 and a molecular weight of 294.35 g/mol. Its IUPAC name is (2R)-1-(2,3-dihydropyrrolo[2,3-b]pyridin-1-yl)-2-[(S)-hydroxy(phenyl)methyl]but-3-en-1-one.

Molecular Properties

Compound Name(2R)-1-(2,3-dihydropyrrolo[2,3-b]pyridin-1-yl)-2-[(S)-hydroxy(phenyl)methyl]but-3-en-1-one
PubChem CID177465399
Molecular FormulaC18H18N2O2
Molecular Weight294.35 g/mol
Exact Mass294.14
IUPAC Name(2R)-1-(2,3-dihydropyrrolo[2,3-b]pyridin-1-yl)-2-[(S)-hydroxy(phenyl)methyl]but-3-en-1-one
SMILESC=C[C@@H](C(=O)N1CCc2cccnc21)[C@H](O)c1ccccc1
InChIInChI=1S/C18H18N2O2/c1-2-15(16(21)13-7-4-3-5-8-13)18(22)20-12-10-14-9-6-11-19-17(14)20/h2-9,11,15-16,21H,1,10,12H2/t15-,16-/m1/s1
InChIKeyCRRUDSSVWZWNJL-HZPDHXFCSA-N
XLogP2.51
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.35
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[(1R,2R)-3-(2,3-dihydropyrrolo[2,3-b]pyridin-1-yl)-2-methyl-3-oxo-1-phenylpropyl]carbamate
CID 139048627
5,6,7,8-tetrahydropyrido[2,3-b]azepine-9-carboxylic acid
CID 154512709
(2S,3R)-1-(2,3-dihydropyrrolo[2,3-b]pyridin-1-yl)-3-hydroxy-4-(2-methylphenyl)-2-(trifluoromethyl)butane-1,4-dione
CID 177491351
1-ethenyl-2,3-dihydropyrrolo[2,3-b]pyridine
CID 156720618
(2-bromophenyl) 2,3-dihydropyrrolo[2,3-b]pyridine-1-carboxylate
CID 59825533
2-amino-1-(2,3-dihydroindol-1-yl)-2-phenylethanone
CID 20930646
2-azido-1-(2,3-dihydropyrrolo[2,3-b]pyridin-1-yl)-3-(diphenylphosphinothioylamino)-3-(3-methoxyphenyl)propan-1-one
CID 132599341
(2R)-1-(2,3-dihydroindol-1-yl)-2-phenylpropan-1-one
CID 134943813
tert-butyl 3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate
CID 11831362
1-[1-oxo-1-(5,6,7,8-tetrahydropyrido[2,3-b]azepin-9-yl)propan-2-yl]-1,2,4-triazole-3-carbonitrile
CID 139021935
ethane;1-methyl-2,3-dihydropyrrolo[2,3-b]pyridine
CID 143469071
1-(2,3-dihydroindol-1-yl)-2-phenyl-3-pyridin-4-ylpropan-1-one
CID 110417579

Frequently Asked Questions

What is the IUPAC name of (2R)-1-(2,3-dihydropyrrolo[2,3-b]pyridin-1-yl)-2-[(S)-hydroxy(phenyl)methyl]but-3-en-1-one?
The IUPAC name of (2R)-1-(2,3-dihydropyrrolo[2,3-b]pyridin-1-yl)-2-[(S)-hydroxy(phenyl)methyl]but-3-en-1-one (CID 177465399) is (2R)-1-(2,3-dihydropyrrolo[2,3-b]pyridin-1-yl)-2-[(S)-hydroxy(phenyl)methyl]but-3-en-1-one.
What is the SMILES notation for (2R)-1-(2,3-dihydropyrrolo[2,3-b]pyridin-1-yl)-2-[(S)-hydroxy(phenyl)methyl]but-3-en-1-one?
The canonical SMILES for (2R)-1-(2,3-dihydropyrrolo[2,3-b]pyridin-1-yl)-2-[(S)-hydroxy(phenyl)methyl]but-3-en-1-one is C=C[C@@H](C(=O)N1CCc2cccnc21)[C@H](O)c1ccccc1.
What is the InChIKey of (2R)-1-(2,3-dihydropyrrolo[2,3-b]pyridin-1-yl)-2-[(S)-hydroxy(phenyl)methyl]but-3-en-1-one?
The InChIKey is CRRUDSSVWZWNJL-HZPDHXFCSA-N. The full InChI is InChI=1S/C18H18N2O2/c1-2-15(16(21)13-7-4-3-5-8-13)18(22)20-12-10-14-9-6-11-19-17(14)20/h2-9,11,15-16,21H,1,10,12H2/t15-,16-/m1/s1.
What are the key properties of (2R)-1-(2,3-dihydropyrrolo[2,3-b]pyridin-1-yl)-2-[(S)-hydroxy(phenyl)methyl]but-3-en-1-one?
(2R)-1-(2,3-dihydropyrrolo[2,3-b]pyridin-1-yl)-2-[(S)-hydroxy(phenyl)methyl]but-3-en-1-one has a molecular weight of 294.35 g/mol, XLogP of 2.51, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-(2,3-dihydropyrrolo[2,3-b]pyridin-1-yl)-2-[(S)-hydroxy(phenyl)methyl]but-3-en-1-one is sourced from PubChem (CID 177465399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).