benzyl (2R)-2-(2-fluorophenyl)-2-(1H-indol-3-yl)-2-(methoxycarbonylamino)acetate

C25H21FN2O4 — CID 162405712

IUPACbenzyl (2R)-2-(2-fluorophenyl)-2-(1H-indol-3-yl)-2-(methoxycarbonylamino)acetate
SMILESCOC(=O)N[C@@](C(=O)OCc1ccccc1)(c1ccccc1F)c1c[nH]c2ccccc12
InChIInChI=1S/C25H21FN2O4/c1-31-24(30)28-25(19-12-6-7-13-21(19)26,20-15-27-22-14-8-5-11-18(20)22)23(29)32-16-17-9-3-2-4-10-17/h2-15,27H,16H2,1H3,(H,28,30)/t25-/m0/s1
InChIKeyGKSZAKZGAFQWJO-VWLOTQADSA-N
MW432.45 g/mol
LogP4.65
Rot. Bonds6

About benzyl (2R)-2-(2-fluorophenyl)-2-(1H-indol-3-yl)-2-(methoxycarbonylamino)acetate

benzyl (2R)-2-(2-fluorophenyl)-2-(1H-indol-3-yl)-2-(methoxycarbonylamino)acetate (PubChem CID 162405712) has the molecular formula C25H21FN2O4 and a molecular weight of 432.45 g/mol. Its IUPAC name is benzyl (2R)-2-(2-fluorophenyl)-2-(1H-indol-3-yl)-2-(methoxycarbonylamino)acetate.

Molecular Properties

Compound Namebenzyl (2R)-2-(2-fluorophenyl)-2-(1H-indol-3-yl)-2-(methoxycarbonylamino)acetate
PubChem CID162405712
Molecular FormulaC25H21FN2O4
Molecular Weight432.45 g/mol
Exact Mass432.15
IUPAC Namebenzyl (2R)-2-(2-fluorophenyl)-2-(1H-indol-3-yl)-2-(methoxycarbonylamino)acetate
SMILESCOC(=O)N[C@@](C(=O)OCc1ccccc1)(c1ccccc1F)c1c[nH]c2ccccc12
InChIInChI=1S/C25H21FN2O4/c1-31-24(30)28-25(19-12-6-7-13-21(19)26,20-15-27-22-14-8-5-11-18(20)22)23(29)32-16-17-9-3-2-4-10-17/h2-15,27H,16H2,1H3,(H,28,30)/t25-/m0/s1
InChIKeyGKSZAKZGAFQWJO-VWLOTQADSA-N
XLogP4.65
TPSA80.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.45
LogP ≤ 54.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

benzyl (2R)-2-(1H-indol-3-yl)-2-(methoxycarbonylamino)-2-thiophen-3-ylacetate
CID 162405715
benzyl (2R)-2-(furan-2-yl)-2-(1H-indol-3-yl)-2-(methoxycarbonylamino)acetate
CID 162405714
dibenzyl 2-acetamido-2-[1-(1H-indol-3-yl)ethyl]propanedioate
CID 134106953
dimethyl 2-ethyl-2-(1H-indol-3-yl)propanedioate
CID 12548172
(2S)-2-amino-2-(1H-indol-3-ylmethyl)-3-oxo-3-phenylmethoxypropanoic acid
CID 57089143
benzyl (2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 10318477
methyl (2R)-2-(1H-indol-3-yl)-2-(nitromethyl)-4-phenylbutanoate
CID 122214202
benzyl N-[1-(1H-indol-3-yl)-3-methylbutyl]carbamate
CID 71746013
methyl 2-[[(2S)-3-(1H-indol-3-yl)-2-[[2-methyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]-2-methylpropanoate
CID 134826624
(3R)-3-(1H-indol-3-yl)-3-(phenylmethoxycarbonylamino)propanoic acid
CID 34177615
benzyl N-[(2S)-1-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate
CID 24547965
benzyl N-(methoxycarbonylamino)carbamate
CID 71669783

Frequently Asked Questions

What is the IUPAC name of benzyl (2R)-2-(2-fluorophenyl)-2-(1H-indol-3-yl)-2-(methoxycarbonylamino)acetate?
The IUPAC name of benzyl (2R)-2-(2-fluorophenyl)-2-(1H-indol-3-yl)-2-(methoxycarbonylamino)acetate (CID 162405712) is benzyl (2R)-2-(2-fluorophenyl)-2-(1H-indol-3-yl)-2-(methoxycarbonylamino)acetate.
What is the SMILES notation for benzyl (2R)-2-(2-fluorophenyl)-2-(1H-indol-3-yl)-2-(methoxycarbonylamino)acetate?
The canonical SMILES for benzyl (2R)-2-(2-fluorophenyl)-2-(1H-indol-3-yl)-2-(methoxycarbonylamino)acetate is COC(=O)N[C@@](C(=O)OCc1ccccc1)(c1ccccc1F)c1c[nH]c2ccccc12.
What is the InChIKey of benzyl (2R)-2-(2-fluorophenyl)-2-(1H-indol-3-yl)-2-(methoxycarbonylamino)acetate?
The InChIKey is GKSZAKZGAFQWJO-VWLOTQADSA-N. The full InChI is InChI=1S/C25H21FN2O4/c1-31-24(30)28-25(19-12-6-7-13-21(19)26,20-15-27-22-14-8-5-11-18(20)22)23(29)32-16-17-9-3-2-4-10-17/h2-15,27H,16H2,1H3,(H,28,30)/t25-/m0/s1.
What are the key properties of benzyl (2R)-2-(2-fluorophenyl)-2-(1H-indol-3-yl)-2-(methoxycarbonylamino)acetate?
benzyl (2R)-2-(2-fluorophenyl)-2-(1H-indol-3-yl)-2-(methoxycarbonylamino)acetate has a molecular weight of 432.45 g/mol, XLogP of 4.65, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2R)-2-(2-fluorophenyl)-2-(1H-indol-3-yl)-2-(methoxycarbonylamino)acetate is sourced from PubChem (CID 162405712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).