1-[(4-bromo-2-pyridinyl)methyl]-3,3-difluoro-4-[(1S)-1-hydroxyethyl]indol-2-one

C16H13BrF2N2O2 — CID 121361983

IUPAC1-[(4-bromo-2-pyridinyl)methyl]-3,3-difluoro-4-[(1S)-1-hydroxyethyl]indol-2-one
SMILESC[C@H](O)c1cccc2c1C(F)(F)C(=O)N2Cc1cc(Br)ccn1
InChIInChI=1S/C16H13BrF2N2O2/c1-9(22)12-3-2-4-13-14(12)16(18,19)15(23)21(13)8-11-7-10(17)5-6-20-11/h2-7,9,22H,8H2,1H3/t9-/m0/s1
InChIKeyHLCDAUAFUURWQC-VIFPVBQESA-N
MW383.19 g/mol
LogP3.54
Rot. Bonds3

About 1-[(4-bromo-2-pyridinyl)methyl]-3,3-difluoro-4-[(1S)-1-hydroxyethyl]indol-2-one

1-[(4-bromo-2-pyridinyl)methyl]-3,3-difluoro-4-[(1S)-1-hydroxyethyl]indol-2-one (PubChem CID 121361983) has the molecular formula C16H13BrF2N2O2 and a molecular weight of 383.19 g/mol. Its IUPAC name is 1-[(4-bromo-2-pyridinyl)methyl]-3,3-difluoro-4-[(1S)-1-hydroxyethyl]indol-2-one.

Molecular Properties

Compound Name1-[(4-bromo-2-pyridinyl)methyl]-3,3-difluoro-4-[(1S)-1-hydroxyethyl]indol-2-one
PubChem CID121361983
Molecular FormulaC16H13BrF2N2O2
Molecular Weight383.19 g/mol
Exact Mass382.01
IUPAC Name1-[(4-bromo-2-pyridinyl)methyl]-3,3-difluoro-4-[(1S)-1-hydroxyethyl]indol-2-one
SMILESC[C@H](O)c1cccc2c1C(F)(F)C(=O)N2Cc1cc(Br)ccn1
InChIInChI=1S/C16H13BrF2N2O2/c1-9(22)12-3-2-4-13-14(12)16(18,19)15(23)21(13)8-11-7-10(17)5-6-20-11/h2-7,9,22H,8H2,1H3/t9-/m0/s1
InChIKeyHLCDAUAFUURWQC-VIFPVBQESA-N
XLogP3.54
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.19
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-[(4-bromo-2-pyridinyl)methyl]-3,3-difluoro-4-[(1S)-1-hydroxyethyl]indol-2-one with MolForge

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Related Compounds

4-({3,3,7-Trifluoro-4-[(1S)-1-hydroxyethyl]-2-oxo-2,3-dihydro-1H-indol-1-yl}methyl)pyridine-2-carbonitrile
CID 117837044
1-[(5-Chloropyridin-3-yl)methyl]-3,3-difluoro-4-(2,2,2-trifluoro-1-hydroxyethyl)indol-2-one
CID 117837061
1-[(2-Chloro-1-oxidopyridin-4-yl)methyl]-3,3-di fluoro-4-[(1S)-1-hydroxyethyl]-1,3-dihydro-2H-indol-2-one
CID 117837088
2-({3,3-Difluoro-4-[(1S)-1-hydroxyethyl]-2-oxo-2,3-dihydro-1H-indol-1-yl}methyl)pyridine-4-carbonitrile
CID 117837104
1-[(6-chloropyridin-3-yl)methyl]-3,3-difluoro-4-[(1S)-1-hydroxyethyl]indol-2-one
CID 121361823
3,3-difluoro-4-[(1S)-1-hydroxyethyl]-1-(quinoxalin-6-ylmethyl)indol-2-one
CID 121361824
1-[(6-cyclopropylpyridin-3-yl)methyl]-3,3-difluoro-4-[(1S)-1-hydroxyethyl]indol-2-one
CID 121361825
1-[(3,5-dichloropyridin-2-yl)methyl]-3,3-difluoro-4-[(1S)-1-hydroxyethyl]indol-2-one
CID 121361827
1-[[5-chloro-4-(trifluoromethyl)pyridin-2-yl]methyl]-3,3-difluoro-4-[(1S)-1-hydroxyethyl]indol-2-one
CID 121361835
3,3-difluoro-4-[(1S)-1-hydroxyethyl]-1-[[2-(trifluoromethyl)pyridin-4-yl]methyl]indol-2-one
CID 121361837
1-[(2-chloropyridin-4-yl)methyl]-3,3-difluoro-4-[(1S)-1-hydroxyethyl]-1,3-dihydro-2H-indol-2-one
CID 121361838
3,3-difluoro-4-[(1S)-1-hydroxyethyl]-1-[[4-(trifluoromethyl)pyridin-2-yl]methyl]indol-2-one
CID 121361840

Frequently Asked Questions

What is the IUPAC name of 1-[(4-bromo-2-pyridinyl)methyl]-3,3-difluoro-4-[(1S)-1-hydroxyethyl]indol-2-one?
The IUPAC name of 1-[(4-bromo-2-pyridinyl)methyl]-3,3-difluoro-4-[(1S)-1-hydroxyethyl]indol-2-one (CID 121361983) is 1-[(4-bromo-2-pyridinyl)methyl]-3,3-difluoro-4-[(1S)-1-hydroxyethyl]indol-2-one.
What is the SMILES notation for 1-[(4-bromo-2-pyridinyl)methyl]-3,3-difluoro-4-[(1S)-1-hydroxyethyl]indol-2-one?
The canonical SMILES for 1-[(4-bromo-2-pyridinyl)methyl]-3,3-difluoro-4-[(1S)-1-hydroxyethyl]indol-2-one is C[C@H](O)c1cccc2c1C(F)(F)C(=O)N2Cc1cc(Br)ccn1.
What is the InChIKey of 1-[(4-bromo-2-pyridinyl)methyl]-3,3-difluoro-4-[(1S)-1-hydroxyethyl]indol-2-one?
The InChIKey is HLCDAUAFUURWQC-VIFPVBQESA-N. The full InChI is InChI=1S/C16H13BrF2N2O2/c1-9(22)12-3-2-4-13-14(12)16(18,19)15(23)21(13)8-11-7-10(17)5-6-20-11/h2-7,9,22H,8H2,1H3/t9-/m0/s1.
What are the key properties of 1-[(4-bromo-2-pyridinyl)methyl]-3,3-difluoro-4-[(1S)-1-hydroxyethyl]indol-2-one?
1-[(4-bromo-2-pyridinyl)methyl]-3,3-difluoro-4-[(1S)-1-hydroxyethyl]indol-2-one has a molecular weight of 383.19 g/mol, XLogP of 3.54, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-bromo-2-pyridinyl)methyl]-3,3-difluoro-4-[(1S)-1-hydroxyethyl]indol-2-one is sourced from PubChem (CID 121361983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).