6-chloro-7-fluoro-2-[(4-methoxy-2-methylphenyl)methyl]-4-methyl-3-methylidene-1H-pyrrolo[3,4-c]pyridine

C18H18ClFN2O — CID 123499509

IUPAC6-chloro-7-fluoro-2-[(4-methoxy-2-methylphenyl)methyl]-4-methyl-3-methylidene-1H-pyrrolo[3,4-c]pyridine
SMILESC=C1c2c(C)nc(Cl)c(F)c2CN1Cc1ccc(OC)cc1C
InChIInChI=1S/C18H18ClFN2O/c1-10-7-14(23-4)6-5-13(10)8-22-9-15-16(12(22)3)11(2)21-18(19)17(15)20/h5-7H,3,8-9H2,1-2,4H3
InChIKeyPAMSMLNOIAMDJF-UHFFFAOYSA-N
MW332.81 g/mol
LogP4.49
Rot. Bonds3

About 6-chloro-7-fluoro-2-[(4-methoxy-2-methylphenyl)methyl]-4-methyl-3-methylidene-1H-pyrrolo[3,4-c]pyridine

6-chloro-7-fluoro-2-[(4-methoxy-2-methylphenyl)methyl]-4-methyl-3-methylidene-1H-pyrrolo[3,4-c]pyridine (PubChem CID 123499509) has the molecular formula C18H18ClFN2O and a molecular weight of 332.81 g/mol. Its IUPAC name is 6-chloro-7-fluoro-2-[(4-methoxy-2-methylphenyl)methyl]-4-methyl-3-methylidene-1H-pyrrolo[3,4-c]pyridine.

Molecular Properties

Compound Name6-chloro-7-fluoro-2-[(4-methoxy-2-methylphenyl)methyl]-4-methyl-3-methylidene-1H-pyrrolo[3,4-c]pyridine
PubChem CID123499509
Molecular FormulaC18H18ClFN2O
Molecular Weight332.81 g/mol
Exact Mass332.11
IUPAC Name6-chloro-7-fluoro-2-[(4-methoxy-2-methylphenyl)methyl]-4-methyl-3-methylidene-1H-pyrrolo[3,4-c]pyridine
SMILESC=C1c2c(C)nc(Cl)c(F)c2CN1Cc1ccc(OC)cc1C
InChIInChI=1S/C18H18ClFN2O/c1-10-7-14(23-4)6-5-13(10)8-22-9-15-16(12(22)3)11(2)21-18(19)17(15)20/h5-7H,3,8-9H2,1-2,4H3
InChIKeyPAMSMLNOIAMDJF-UHFFFAOYSA-N
XLogP4.49
TPSA25.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.81
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

1-(2-chlorophenyl)-5-(4-fluorobenzyl)-2-(4-methoxyphenyl)-4,5,6,7-tetrahydro-1 H-pyrrolo-[3,2-c]pyridine
CID 10184509
5-(3-fluoro-4-methoxyphenethyl)-8-chloro-2,3,4,5-tetrahydro-2-methyl-1H-pyrido[4,3-b]indole
CID 57876181
2-chloro-5-fluoro-4-{(S)-1-[(R)-1-(4-methoxy-phenyl)-ethyl]-pyrrolidin-2-yl}-pyridine
CID 58191789
8-chloro-5-(2-(3-fluoro-4-methoxyphenyl)allyl)-2,3,4,5-tetrahydro-2-methyl-1H-pyrido[4,3-b]indole
CID 59454915
2-[1-[(4-Methoxyphenyl)methyl]pyrrolidin-3-yl]-6-(trifluoromethyl)pyridine
CID 71250520
2-chloro-5-fluoro-4-[(2S)-1-[1-(4-methoxyphenyl)ethyl]pyrrolidin-2-yl]pyridine
CID 89295115
2-Chloro-3-fluoro-5-(2-fluoro-5-methoxyphenyl)-6-methylpyridine
CID 90358048
5-[2-(2-fluoro-4-methoxyphenyl)ethyl]-1-methyl-6,7-dihydro-4H-pyrrolo[3,2-c]pyridine
CID 123530085
4-chloro-1-cyclopropylidene-2-[1-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]ethyl]-3H-pyrrolo[3,4-c]pyridine
CID 130389637
4-Chloro-2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5,7-dihydropyrrolo[3,4-b]pyridine
CID 132043374
4,6-Dichloro-2-[(3,5-dimethoxyphenyl)methyl]-7-fluoro-1-methyl-1,3-dihydropyrrolo[3,4-c]pyridine
CID 141301456
2-tert-butyl-6-chloro-7-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine
CID 141326292

Frequently Asked Questions

What is the IUPAC name of 6-chloro-7-fluoro-2-[(4-methoxy-2-methylphenyl)methyl]-4-methyl-3-methylidene-1H-pyrrolo[3,4-c]pyridine?
The IUPAC name of 6-chloro-7-fluoro-2-[(4-methoxy-2-methylphenyl)methyl]-4-methyl-3-methylidene-1H-pyrrolo[3,4-c]pyridine (CID 123499509) is 6-chloro-7-fluoro-2-[(4-methoxy-2-methylphenyl)methyl]-4-methyl-3-methylidene-1H-pyrrolo[3,4-c]pyridine.
What is the SMILES notation for 6-chloro-7-fluoro-2-[(4-methoxy-2-methylphenyl)methyl]-4-methyl-3-methylidene-1H-pyrrolo[3,4-c]pyridine?
The canonical SMILES for 6-chloro-7-fluoro-2-[(4-methoxy-2-methylphenyl)methyl]-4-methyl-3-methylidene-1H-pyrrolo[3,4-c]pyridine is C=C1c2c(C)nc(Cl)c(F)c2CN1Cc1ccc(OC)cc1C.
What is the InChIKey of 6-chloro-7-fluoro-2-[(4-methoxy-2-methylphenyl)methyl]-4-methyl-3-methylidene-1H-pyrrolo[3,4-c]pyridine?
The InChIKey is PAMSMLNOIAMDJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClFN2O/c1-10-7-14(23-4)6-5-13(10)8-22-9-15-16(12(22)3)11(2)21-18(19)17(15)20/h5-7H,3,8-9H2,1-2,4H3.
What are the key properties of 6-chloro-7-fluoro-2-[(4-methoxy-2-methylphenyl)methyl]-4-methyl-3-methylidene-1H-pyrrolo[3,4-c]pyridine?
6-chloro-7-fluoro-2-[(4-methoxy-2-methylphenyl)methyl]-4-methyl-3-methylidene-1H-pyrrolo[3,4-c]pyridine has a molecular weight of 332.81 g/mol, XLogP of 4.49, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-7-fluoro-2-[(4-methoxy-2-methylphenyl)methyl]-4-methyl-3-methylidene-1H-pyrrolo[3,4-c]pyridine is sourced from PubChem (CID 123499509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).