2-chloro-1-[6-[(S)-(4-fluorophenyl)-hydroxymethyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]ethanone

C18H18ClFN2O2 — CID 90102520

IUPAC2-chloro-1-[6-[(S)-(4-fluorophenyl)-hydroxymethyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]ethanone
SMILESCC1(C)CN(C(=O)CCl)c2cc([C@@H](O)c3ccc(F)cc3)cnc21
InChIInChI=1S/C18H18ClFN2O2/c1-18(2)10-22(15(23)8-19)14-7-12(9-21-17(14)18)16(24)11-3-5-13(20)6-4-11/h3-7,9,16,24H,8,10H2,1-2H3/t16-/m0/s1
InChIKeyDGNPPXOIBLPPMI-INIZCTEOSA-N
MW348.81 g/mol
LogP3.17
Rot. Bonds3

About 2-chloro-1-[6-[(S)-(4-fluorophenyl)-hydroxymethyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]ethanone

2-chloro-1-[6-[(S)-(4-fluorophenyl)-hydroxymethyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]ethanone (PubChem CID 90102520) has the molecular formula C18H18ClFN2O2 and a molecular weight of 348.81 g/mol. Its IUPAC name is 2-chloro-1-[6-[(S)-(4-fluorophenyl)-hydroxymethyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]ethanone.

Molecular Properties

Compound Name2-chloro-1-[6-[(S)-(4-fluorophenyl)-hydroxymethyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]ethanone
PubChem CID90102520
Molecular FormulaC18H18ClFN2O2
Molecular Weight348.81 g/mol
Exact Mass348.10
IUPAC Name2-chloro-1-[6-[(S)-(4-fluorophenyl)-hydroxymethyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]ethanone
SMILESCC1(C)CN(C(=O)CCl)c2cc([C@@H](O)c3ccc(F)cc3)cnc21
InChIInChI=1S/C18H18ClFN2O2/c1-18(2)10-22(15(23)8-19)14-7-12(9-21-17(14)18)16(24)11-3-5-13(20)6-4-11/h3-7,9,16,24H,8,10H2,1-2H3/t16-/m0/s1
InChIKeyDGNPPXOIBLPPMI-INIZCTEOSA-N
XLogP3.17
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.81
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-1-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]ethanone
CID 86724044
1-[6-[(4-fluorophenyl)-hydroxymethyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-(3-methylpiperazin-1-yl)ethanone
CID 155197292
2-[(2R,5R)-2-[[(3R,5R)-3,5-dimethylmorpholin-4-yl]methyl]-5-methylpiperazin-1-yl]-1-[6-[(3-fluorophenyl)-hydroxymethyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]ethanone
CID 118566523
1-[6-[(R)-(2,4-difluorophenyl)-hydroxymethyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-[(2R,5R)-2-[[(3R,5R)-3,5-dimethylmorpholin-4-yl]methyl]-5-methylpiperazin-1-yl]ethanone;dihydrochloride
CID 90101925
1-(2-chloroacetyl)-6-[(4-fluorophenyl)methyl]-3,3,4-trimethyl-2H-pyrrolo[3,2-b]pyridin-5-one
CID 118169642
tert-butyl 6-(4-fluorobenzoyl)-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridine-1-carboxylate
CID 176773623
[(2R,5R)-1-[2-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methylcarbamic acid
CID 144607780
1-[5-(1,2-dihydroxyethyl)-6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]ethanone
CID 118169665
1-[[(2R,5R)-1-[2-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]-3-methylpyridin-4-one
CID 118378653
2-[(2R,5R)-2-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]-5-methylpiperazin-1-yl]-1-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]ethanone;methane
CID 159895937
2-[(2R,5R)-2-[(2,6-dimethylmorpholin-4-yl)methyl]-5-methylpiperazin-1-yl]-1-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]ethanone;dihydrochloride
CID 155407949
1-[6-(2-fluoropropan-2-yl)-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-(3-methylpiperazin-1-yl)ethanone
CID 155417797

Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-[6-[(S)-(4-fluorophenyl)-hydroxymethyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]ethanone?
The IUPAC name of 2-chloro-1-[6-[(S)-(4-fluorophenyl)-hydroxymethyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]ethanone (CID 90102520) is 2-chloro-1-[6-[(S)-(4-fluorophenyl)-hydroxymethyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]ethanone.
What is the SMILES notation for 2-chloro-1-[6-[(S)-(4-fluorophenyl)-hydroxymethyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]ethanone?
The canonical SMILES for 2-chloro-1-[6-[(S)-(4-fluorophenyl)-hydroxymethyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]ethanone is CC1(C)CN(C(=O)CCl)c2cc([C@@H](O)c3ccc(F)cc3)cnc21.
What is the InChIKey of 2-chloro-1-[6-[(S)-(4-fluorophenyl)-hydroxymethyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]ethanone?
The InChIKey is DGNPPXOIBLPPMI-INIZCTEOSA-N. The full InChI is InChI=1S/C18H18ClFN2O2/c1-18(2)10-22(15(23)8-19)14-7-12(9-21-17(14)18)16(24)11-3-5-13(20)6-4-11/h3-7,9,16,24H,8,10H2,1-2H3/t16-/m0/s1.
What are the key properties of 2-chloro-1-[6-[(S)-(4-fluorophenyl)-hydroxymethyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]ethanone?
2-chloro-1-[6-[(S)-(4-fluorophenyl)-hydroxymethyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]ethanone has a molecular weight of 348.81 g/mol, XLogP of 3.17, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-[6-[(S)-(4-fluorophenyl)-hydroxymethyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]ethanone is sourced from PubChem (CID 90102520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).