(2S)-2-[[(1R)-1-(3,4-difluorophenyl)ethyl]amino]-1-(2-methyl-1H-indol-3-yl)propan-1-one

C20H20F2N2O — CID 9375847

IUPAC(2S)-2-[[(1R)-1-(3,4-difluorophenyl)ethyl]amino]-1-(2-methyl-1H-indol-3-yl)propan-1-one
SMILESCc1[nH]c2ccccc2c1C(=O)[C@H](C)N[C@H](C)c1ccc(F)c(F)c1
InChIInChI=1S/C20H20F2N2O/c1-11(14-8-9-16(21)17(22)10-14)23-13(3)20(25)19-12(2)24-18-7-5-4-6-15(18)19/h4-11,13,23-24H,1-3H3/t11-,13+/m1/s1
InChIKeyBTVBIDFWUVAWBZ-YPMHNXCESA-N
MW342.39 g/mol
LogP4.68
Rot. Bonds5

About (2S)-2-[[(1R)-1-(3,4-difluorophenyl)ethyl]amino]-1-(2-methyl-1H-indol-3-yl)propan-1-one

(2S)-2-[[(1R)-1-(3,4-difluorophenyl)ethyl]amino]-1-(2-methyl-1H-indol-3-yl)propan-1-one (PubChem CID 9375847) has the molecular formula C20H20F2N2O and a molecular weight of 342.39 g/mol. Its IUPAC name is (2S)-2-[[(1R)-1-(3,4-difluorophenyl)ethyl]amino]-1-(2-methyl-1H-indol-3-yl)propan-1-one.

Molecular Properties

Compound Name(2S)-2-[[(1R)-1-(3,4-difluorophenyl)ethyl]amino]-1-(2-methyl-1H-indol-3-yl)propan-1-one
PubChem CID9375847
Molecular FormulaC20H20F2N2O
Molecular Weight342.39 g/mol
Exact Mass342.15
IUPAC Name(2S)-2-[[(1R)-1-(3,4-difluorophenyl)ethyl]amino]-1-(2-methyl-1H-indol-3-yl)propan-1-one
SMILESCc1[nH]c2ccccc2c1C(=O)[C@H](C)N[C@H](C)c1ccc(F)c(F)c1
InChIInChI=1S/C20H20F2N2O/c1-11(14-8-9-16(21)17(22)10-14)23-13(3)20(25)19-12(2)24-18-7-5-4-6-15(18)19/h4-11,13,23-24H,1-3H3/t11-,13+/m1/s1
InChIKeyBTVBIDFWUVAWBZ-YPMHNXCESA-N
XLogP4.68
TPSA44.89 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.39
LogP ≤ 54.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(2R)-2-[[(1R)-1-(2,4-difluorophenyl)ethyl]amino]-1-(2-methyl-1H-indol-3-yl)propan-1-one
CID 9369046
(2R)-2-[[(R)-furan-2-yl(phenyl)methyl]amino]-1-(2-methyl-1H-indol-3-yl)propan-1-one
CID 8755570
(2S)-2-[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]-1-(2-methyl-1H-indol-3-yl)propan-1-one
CID 40984857
(2S)-2-chloro-1-(2-methyl-1H-indol-3-yl)propan-1-one
CID 2405282
3,3,3-trifluoro-1-(2-methyl-1H-indol-3-yl)-2-(trifluoromethyl)propan-1-one
CID 103309361
N,2-dimethyl-1H-indole-3-carboxamide
CID 20800690
(2S)-2-(2-methoxy-5-methylanilino)-1-(2-methyl-1H-indol-3-yl)propan-1-one
CID 29457626
N-[1-(3,4-difluorophenyl)ethyl]-4-fluoro-3-methylbenzamide
CID 63213221
2-ethyl-3-methyl-1-(2-methyl-1H-indol-3-yl)butan-1-one
CID 82254393
2-methyl-1-(2-methyl-1H-indol-3-yl)pentan-1-one
CID 43161219
(2S)-1-(2-methyl-1H-indol-3-yl)-2-(4-methylpiperazin-1-yl)propan-1-one
CID 8896360
methyl 2-methyl-1H-indole-3-carboxylate
CID 594174

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(1R)-1-(3,4-difluorophenyl)ethyl]amino]-1-(2-methyl-1H-indol-3-yl)propan-1-one?
The IUPAC name of (2S)-2-[[(1R)-1-(3,4-difluorophenyl)ethyl]amino]-1-(2-methyl-1H-indol-3-yl)propan-1-one (CID 9375847) is (2S)-2-[[(1R)-1-(3,4-difluorophenyl)ethyl]amino]-1-(2-methyl-1H-indol-3-yl)propan-1-one.
What is the SMILES notation for (2S)-2-[[(1R)-1-(3,4-difluorophenyl)ethyl]amino]-1-(2-methyl-1H-indol-3-yl)propan-1-one?
The canonical SMILES for (2S)-2-[[(1R)-1-(3,4-difluorophenyl)ethyl]amino]-1-(2-methyl-1H-indol-3-yl)propan-1-one is Cc1[nH]c2ccccc2c1C(=O)[C@H](C)N[C@H](C)c1ccc(F)c(F)c1.
What is the InChIKey of (2S)-2-[[(1R)-1-(3,4-difluorophenyl)ethyl]amino]-1-(2-methyl-1H-indol-3-yl)propan-1-one?
The InChIKey is BTVBIDFWUVAWBZ-YPMHNXCESA-N. The full InChI is InChI=1S/C20H20F2N2O/c1-11(14-8-9-16(21)17(22)10-14)23-13(3)20(25)19-12(2)24-18-7-5-4-6-15(18)19/h4-11,13,23-24H,1-3H3/t11-,13+/m1/s1.
What are the key properties of (2S)-2-[[(1R)-1-(3,4-difluorophenyl)ethyl]amino]-1-(2-methyl-1H-indol-3-yl)propan-1-one?
(2S)-2-[[(1R)-1-(3,4-difluorophenyl)ethyl]amino]-1-(2-methyl-1H-indol-3-yl)propan-1-one has a molecular weight of 342.39 g/mol, XLogP of 4.68, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(1R)-1-(3,4-difluorophenyl)ethyl]amino]-1-(2-methyl-1H-indol-3-yl)propan-1-one is sourced from PubChem (CID 9375847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).