(4S)-4-(4-chlorophenyl)-1-(3-methoxy-1H-pyrrolo[3,4-c]pyridin-6-yl)pentan-2-one

C19H19ClN2O2 — CID 153116290

IUPAC(4S)-4-(4-chlorophenyl)-1-(3-methoxy-1H-pyrrolo[3,4-c]pyridin-6-yl)pentan-2-one
SMILESCOC1=NCc2cc(CC(=O)C[C@H](C)c3ccc(Cl)cc3)ncc21
InChIInChI=1S/C19H19ClN2O2/c1-12(13-3-5-15(20)6-4-13)7-17(23)9-16-8-14-10-22-19(24-2)18(14)11-21-16/h3-6,8,11-12H,7,9-10H2,1-2H3/t12-/m0/s1
InChIKeyVTYRLPJJMBAZBM-LBPRGKRZSA-N
MW342.83 g/mol
LogP3.95
Rot. Bonds5

About (4S)-4-(4-chlorophenyl)-1-(3-methoxy-1H-pyrrolo[3,4-c]pyridin-6-yl)pentan-2-one

(4S)-4-(4-chlorophenyl)-1-(3-methoxy-1H-pyrrolo[3,4-c]pyridin-6-yl)pentan-2-one (PubChem CID 153116290) has the molecular formula C19H19ClN2O2 and a molecular weight of 342.83 g/mol. Its IUPAC name is (4S)-4-(4-chlorophenyl)-1-(3-methoxy-1H-pyrrolo[3,4-c]pyridin-6-yl)pentan-2-one.

Molecular Properties

Compound Name(4S)-4-(4-chlorophenyl)-1-(3-methoxy-1H-pyrrolo[3,4-c]pyridin-6-yl)pentan-2-one
PubChem CID153116290
Molecular FormulaC19H19ClN2O2
Molecular Weight342.83 g/mol
Exact Mass342.11
IUPAC Name(4S)-4-(4-chlorophenyl)-1-(3-methoxy-1H-pyrrolo[3,4-c]pyridin-6-yl)pentan-2-one
SMILESCOC1=NCc2cc(CC(=O)C[C@H](C)c3ccc(Cl)cc3)ncc21
InChIInChI=1S/C19H19ClN2O2/c1-12(13-3-5-15(20)6-4-13)7-17(23)9-16-8-14-10-22-19(24-2)18(14)11-21-16/h3-6,8,11-12H,7,9-10H2,1-2H3/t12-/m0/s1
InChIKeyVTYRLPJJMBAZBM-LBPRGKRZSA-N
XLogP3.95
TPSA51.55 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.83
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-(3,4-difluorophenyl)-1-(3-methoxy-1H-pyrrolo[3,4-c]pyridin-6-yl)pentan-2-one
CID 160987942
(4S)-4-(4-chloro-3-methylphenyl)-1-(3-methoxy-1H-pyrrolo[3,4-c]pyridin-6-yl)pentan-2-one
CID 159097824
(4S)-1-(3-cyclopentyl-1H-pyrrolo[3,4-c]pyridin-6-yl)-4-phenylpentan-2-one
CID 161007273
(4S)-4-(3,4-dichlorophenyl)-1-[4-[(1S)-1-hydroxyethyl]-3-methoxy-1H-pyrrolo[3,4-c]pyridin-6-yl]pentan-2-one
CID 153206230
(4S)-1-[3-(5-methyl-4,5-dihydro-1,2-oxazol-3-yl)-1H-pyrrolo[3,4-c]pyridin-6-yl]-4-phenylpentan-2-one
CID 159286907
(4S)-4-(4-fluorophenyl)-1-[3-(2H-pyrimidin-5-ylidene)-1,2-dihydropyrrolo[3,4-c]pyridin-6-yl]pentan-2-one
CID 147623648
(4S)-1-[3-ethoxy-4-(hydroxymethyl)-1H-pyrrolo[3,4-c]pyridin-6-yl]-4-phenylpentan-2-one
CID 160768328
2-(3-methoxy-1H-pyrrolo[3,4-c]pyridin-6-yl)-N-[(5R)-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]acetamide
CID 158824128
2-(3-methoxy-1H-pyrrolo[3,4-c]pyridin-6-yl)-N-[(5S)-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]acetamide
CID 158824127
methyl (3R)-3-(4-chlorophenyl)butanoate
CID 11148562
5-methoxy-1-[3-(6-propan-2-yloxy-3-pyridinyl)-1H-pyrrolo[3,4-c]pyridin-6-yl]pentan-2-one
CID 158919288
(4S)-5-methoxy-1-[3-(oxan-4-ylamino)-1H-pyrrolo[3,4-c]pyridin-6-yl]-4-phenylpentan-2-one
CID 162027089

Frequently Asked Questions

What is the IUPAC name of (4S)-4-(4-chlorophenyl)-1-(3-methoxy-1H-pyrrolo[3,4-c]pyridin-6-yl)pentan-2-one?
The IUPAC name of (4S)-4-(4-chlorophenyl)-1-(3-methoxy-1H-pyrrolo[3,4-c]pyridin-6-yl)pentan-2-one (CID 153116290) is (4S)-4-(4-chlorophenyl)-1-(3-methoxy-1H-pyrrolo[3,4-c]pyridin-6-yl)pentan-2-one.
What is the SMILES notation for (4S)-4-(4-chlorophenyl)-1-(3-methoxy-1H-pyrrolo[3,4-c]pyridin-6-yl)pentan-2-one?
The canonical SMILES for (4S)-4-(4-chlorophenyl)-1-(3-methoxy-1H-pyrrolo[3,4-c]pyridin-6-yl)pentan-2-one is COC1=NCc2cc(CC(=O)C[C@H](C)c3ccc(Cl)cc3)ncc21.
What is the InChIKey of (4S)-4-(4-chlorophenyl)-1-(3-methoxy-1H-pyrrolo[3,4-c]pyridin-6-yl)pentan-2-one?
The InChIKey is VTYRLPJJMBAZBM-LBPRGKRZSA-N. The full InChI is InChI=1S/C19H19ClN2O2/c1-12(13-3-5-15(20)6-4-13)7-17(23)9-16-8-14-10-22-19(24-2)18(14)11-21-16/h3-6,8,11-12H,7,9-10H2,1-2H3/t12-/m0/s1.
What are the key properties of (4S)-4-(4-chlorophenyl)-1-(3-methoxy-1H-pyrrolo[3,4-c]pyridin-6-yl)pentan-2-one?
(4S)-4-(4-chlorophenyl)-1-(3-methoxy-1H-pyrrolo[3,4-c]pyridin-6-yl)pentan-2-one has a molecular weight of 342.83 g/mol, XLogP of 3.95, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-(4-chlorophenyl)-1-(3-methoxy-1H-pyrrolo[3,4-c]pyridin-6-yl)pentan-2-one is sourced from PubChem (CID 153116290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).