methyl (2S)-2-[(3-chloro-1-methylindole-2-carbonyl)amino]-2-(2,5-difluorophenyl)propanoate

C20H17ClF2N2O3 — CID 95154190

IUPACmethyl (2S)-2-[(3-chloro-1-methylindole-2-carbonyl)amino]-2-(2,5-difluorophenyl)propanoate
SMILESCOC(=O)[C@@](C)(NC(=O)c1c(Cl)c2ccccc2n1C)c1cc(F)ccc1F
InChIInChI=1S/C20H17ClF2N2O3/c1-20(19(27)28-3,13-10-11(22)8-9-14(13)23)24-18(26)17-16(21)12-6-4-5-7-15(12)25(17)2/h4-10H,1-3H3,(H,24,26)/t20-/m0/s1
InChIKeyKTNSHVZVFOISOB-FQEVSTJZSA-N
MW406.82 g/mol
LogP3.93
Rot. Bonds4

About methyl (2S)-2-[(3-chloro-1-methylindole-2-carbonyl)amino]-2-(2,5-difluorophenyl)propanoate

methyl (2S)-2-[(3-chloro-1-methylindole-2-carbonyl)amino]-2-(2,5-difluorophenyl)propanoate (PubChem CID 95154190) has the molecular formula C20H17ClF2N2O3 and a molecular weight of 406.82 g/mol. Its IUPAC name is methyl (2S)-2-[(3-chloro-1-methylindole-2-carbonyl)amino]-2-(2,5-difluorophenyl)propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[(3-chloro-1-methylindole-2-carbonyl)amino]-2-(2,5-difluorophenyl)propanoate
PubChem CID95154190
Molecular FormulaC20H17ClF2N2O3
Molecular Weight406.82 g/mol
Exact Mass406.09
IUPAC Namemethyl (2S)-2-[(3-chloro-1-methylindole-2-carbonyl)amino]-2-(2,5-difluorophenyl)propanoate
SMILESCOC(=O)[C@@](C)(NC(=O)c1c(Cl)c2ccccc2n1C)c1cc(F)ccc1F
InChIInChI=1S/C20H17ClF2N2O3/c1-20(19(27)28-3,13-10-11(22)8-9-14(13)23)24-18(26)17-16(21)12-6-4-5-7-15(12)25(17)2/h4-10H,1-3H3,(H,24,26)/t20-/m0/s1
InChIKeyKTNSHVZVFOISOB-FQEVSTJZSA-N
XLogP3.93
TPSA60.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.82
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[(3-chloro-1-methylindole-2-carbonyl)amino]-2-(2,5-difluorophenyl)propanoate?
The IUPAC name of methyl (2S)-2-[(3-chloro-1-methylindole-2-carbonyl)amino]-2-(2,5-difluorophenyl)propanoate (CID 95154190) is methyl (2S)-2-[(3-chloro-1-methylindole-2-carbonyl)amino]-2-(2,5-difluorophenyl)propanoate.
What is the SMILES notation for methyl (2S)-2-[(3-chloro-1-methylindole-2-carbonyl)amino]-2-(2,5-difluorophenyl)propanoate?
The canonical SMILES for methyl (2S)-2-[(3-chloro-1-methylindole-2-carbonyl)amino]-2-(2,5-difluorophenyl)propanoate is COC(=O)[C@@](C)(NC(=O)c1c(Cl)c2ccccc2n1C)c1cc(F)ccc1F.
What is the InChIKey of methyl (2S)-2-[(3-chloro-1-methylindole-2-carbonyl)amino]-2-(2,5-difluorophenyl)propanoate?
The InChIKey is KTNSHVZVFOISOB-FQEVSTJZSA-N. The full InChI is InChI=1S/C20H17ClF2N2O3/c1-20(19(27)28-3,13-10-11(22)8-9-14(13)23)24-18(26)17-16(21)12-6-4-5-7-15(12)25(17)2/h4-10H,1-3H3,(H,24,26)/t20-/m0/s1.
What are the key properties of methyl (2S)-2-[(3-chloro-1-methylindole-2-carbonyl)amino]-2-(2,5-difluorophenyl)propanoate?
methyl (2S)-2-[(3-chloro-1-methylindole-2-carbonyl)amino]-2-(2,5-difluorophenyl)propanoate has a molecular weight of 406.82 g/mol, XLogP of 3.93, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[(3-chloro-1-methylindole-2-carbonyl)amino]-2-(2,5-difluorophenyl)propanoate is sourced from PubChem (CID 95154190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).