1-(2-chloroacetyl)-6-[(4-fluorophenyl)methyl]-3,3,4-trimethyl-2H-pyrrolo[3,2-b]pyridin-5-one

C19H20ClFN2O2 — CID 118169642

IUPAC1-(2-chloroacetyl)-6-[(4-fluorophenyl)methyl]-3,3,4-trimethyl-2H-pyrrolo[3,2-b]pyridin-5-one
SMILESCn1c2c(cc(Cc3ccc(F)cc3)c1=O)N(C(=O)CCl)CC2(C)C
InChIInChI=1S/C19H20ClFN2O2/c1-19(2)11-23(16(24)10-20)15-9-13(18(25)22(3)17(15)19)8-12-4-6-14(21)7-5-12/h4-7,9H,8,10-11H2,1-3H3
InChIKeyDVTKWUKHUUSVBC-UHFFFAOYSA-N
MW362.83 g/mol
LogP2.98
Rot. Bonds3

About 1-(2-chloroacetyl)-6-[(4-fluorophenyl)methyl]-3,3,4-trimethyl-2H-pyrrolo[3,2-b]pyridin-5-one

1-(2-chloroacetyl)-6-[(4-fluorophenyl)methyl]-3,3,4-trimethyl-2H-pyrrolo[3,2-b]pyridin-5-one (PubChem CID 118169642) has the molecular formula C19H20ClFN2O2 and a molecular weight of 362.83 g/mol. Its IUPAC name is 1-(2-chloroacetyl)-6-[(4-fluorophenyl)methyl]-3,3,4-trimethyl-2H-pyrrolo[3,2-b]pyridin-5-one.

Molecular Properties

Compound Name1-(2-chloroacetyl)-6-[(4-fluorophenyl)methyl]-3,3,4-trimethyl-2H-pyrrolo[3,2-b]pyridin-5-one
PubChem CID118169642
Molecular FormulaC19H20ClFN2O2
Molecular Weight362.83 g/mol
Exact Mass362.12
IUPAC Name1-(2-chloroacetyl)-6-[(4-fluorophenyl)methyl]-3,3,4-trimethyl-2H-pyrrolo[3,2-b]pyridin-5-one
SMILESCn1c2c(cc(Cc3ccc(F)cc3)c1=O)N(C(=O)CCl)CC2(C)C
InChIInChI=1S/C19H20ClFN2O2/c1-19(2)11-23(16(24)10-20)15-9-13(18(25)22(3)17(15)19)8-12-4-6-14(21)7-5-12/h4-7,9H,8,10-11H2,1-3H3
InChIKeyDVTKWUKHUUSVBC-UHFFFAOYSA-N
XLogP2.98
TPSA42.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.83
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

6-[(4-fluorophenyl)methyl]-3,3,4-trimethyl-1-[2-[(3R)-3-methylpiperazin-1-yl]acetyl]-2H-pyrrolo[3,2-b]pyridin-5-one
CID 126541552
methyl (3R)-4-[2-[6-[(4-fluorophenyl)methyl]-3,3,4-trimethyl-5-oxo-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-3-(hydroxymethyl)piperazine-1-carboxylate
CID 170343007
5-(2-chloroacetyl)-8-[(4-fluorophenyl)methyl]-11-(3-hydroxycyclobutyl)-3,3-dimethyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9-trien-12-one
CID 169100727
2-chloro-1-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]ethanone
CID 86724044
1,14-bis[(3R)-4-[[(2R,5R)-1-[2-[6-[(4-fluorophenyl)methyl]-3,3,4-trimethyl-5-oxo-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]-3-methylpiperazin-1-yl]tetradecane-1,14-dione
CID 170342849
tert-butyl (2R,5S)-4-[2-[6-[(4-fluorophenyl)methyl]-3,3,4-trimethyl-5-oxo-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-2-methyl-5-[[(2R)-2-methylpiperazin-1-yl]methyl]piperazine-1-carboxylate
CID 170603163
6-[(2,4-difluorophenyl)methyl]-1-[2-[(2R,5R)-2-[[(3R,5R)-3,5-dimethylmorpholin-4-yl]methyl]-5-methylpiperazin-1-yl]acetyl]-3,3,4-trimethyl-2H-pyrrolo[3,2-b]pyridin-5-one;dihydrochloride
CID 126505519
6-[(2,4-difluorophenyl)methyl]-3,3,4-trimethyl-1-[2-[(2R,5R)-5-methyl-2-[[(3R)-3-methylmorpholin-4-yl]methyl]piperazin-1-yl]acetyl]-2H-pyrrolo[3,2-b]pyridin-5-one;dihydrochloride
CID 118169614
6-[(4-fluorophenyl)methyl]-1,3,3-trimethyl-2,4-dihydropyrrolo[3,2-b]pyridin-5-one
CID 155017563
4-amino-6-[(4-fluorophenyl)methyl]-3,3-dimethyl-1-[2-[(2R,5R)-5-methyl-2-[[(3R)-3-methylmorpholin-4-yl]methyl]piperazin-1-yl]acetyl]-2H-pyrrolo[3,2-b]pyridin-5-one;dihydrochloride
CID 126505775
1-[5-(1,2-dihydroxyethyl)-6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]ethanone
CID 118169665
2-chloro-1-[6-[(S)-(4-fluorophenyl)-hydroxymethyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]ethanone
CID 90102520

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloroacetyl)-6-[(4-fluorophenyl)methyl]-3,3,4-trimethyl-2H-pyrrolo[3,2-b]pyridin-5-one?
The IUPAC name of 1-(2-chloroacetyl)-6-[(4-fluorophenyl)methyl]-3,3,4-trimethyl-2H-pyrrolo[3,2-b]pyridin-5-one (CID 118169642) is 1-(2-chloroacetyl)-6-[(4-fluorophenyl)methyl]-3,3,4-trimethyl-2H-pyrrolo[3,2-b]pyridin-5-one.
What is the SMILES notation for 1-(2-chloroacetyl)-6-[(4-fluorophenyl)methyl]-3,3,4-trimethyl-2H-pyrrolo[3,2-b]pyridin-5-one?
The canonical SMILES for 1-(2-chloroacetyl)-6-[(4-fluorophenyl)methyl]-3,3,4-trimethyl-2H-pyrrolo[3,2-b]pyridin-5-one is Cn1c2c(cc(Cc3ccc(F)cc3)c1=O)N(C(=O)CCl)CC2(C)C.
What is the InChIKey of 1-(2-chloroacetyl)-6-[(4-fluorophenyl)methyl]-3,3,4-trimethyl-2H-pyrrolo[3,2-b]pyridin-5-one?
The InChIKey is DVTKWUKHUUSVBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClFN2O2/c1-19(2)11-23(16(24)10-20)15-9-13(18(25)22(3)17(15)19)8-12-4-6-14(21)7-5-12/h4-7,9H,8,10-11H2,1-3H3.
What are the key properties of 1-(2-chloroacetyl)-6-[(4-fluorophenyl)methyl]-3,3,4-trimethyl-2H-pyrrolo[3,2-b]pyridin-5-one?
1-(2-chloroacetyl)-6-[(4-fluorophenyl)methyl]-3,3,4-trimethyl-2H-pyrrolo[3,2-b]pyridin-5-one has a molecular weight of 362.83 g/mol, XLogP of 2.98, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloroacetyl)-6-[(4-fluorophenyl)methyl]-3,3,4-trimethyl-2H-pyrrolo[3,2-b]pyridin-5-one is sourced from PubChem (CID 118169642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).