benzyl N-[(3R)-1-benzyl-2-oxo-3-(2-phenylethynyl)indol-3-yl]carbamate

C31H24N2O3 — CID 102359583

IUPACbenzyl N-[(3R)-1-benzyl-2-oxo-3-(2-phenylethynyl)indol-3-yl]carbamate
SMILESO=C(N[C@@]1(C#Cc2ccccc2)C(=O)N(Cc2ccccc2)c2ccccc21)OCc1ccccc1
InChIInChI=1S/C31H24N2O3/c34-29-31(21-20-24-12-4-1-5-13-24,32-30(35)36-23-26-16-8-3-9-17-26)27-18-10-11-19-28(27)33(29)22-25-14-6-2-7-15-25/h1-19H,22-23H2,(H,32,35)/t31-/m1/s1
InChIKeyAMYYLEWWNMYHIZ-WJOKGBTCSA-N
MW472.54 g/mol
LogP5.41
Rot. Bonds5

About benzyl N-[(3R)-1-benzyl-2-oxo-3-(2-phenylethynyl)indol-3-yl]carbamate

benzyl N-[(3R)-1-benzyl-2-oxo-3-(2-phenylethynyl)indol-3-yl]carbamate (PubChem CID 102359583) has the molecular formula C31H24N2O3 and a molecular weight of 472.54 g/mol. Its IUPAC name is benzyl N-[(3R)-1-benzyl-2-oxo-3-(2-phenylethynyl)indol-3-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(3R)-1-benzyl-2-oxo-3-(2-phenylethynyl)indol-3-yl]carbamate
PubChem CID102359583
Molecular FormulaC31H24N2O3
Molecular Weight472.54 g/mol
Exact Mass472.18
IUPAC Namebenzyl N-[(3R)-1-benzyl-2-oxo-3-(2-phenylethynyl)indol-3-yl]carbamate
SMILESO=C(N[C@@]1(C#Cc2ccccc2)C(=O)N(Cc2ccccc2)c2ccccc21)OCc1ccccc1
InChIInChI=1S/C31H24N2O3/c34-29-31(21-20-24-12-4-1-5-13-24,32-30(35)36-23-26-16-8-3-9-17-26)27-18-10-11-19-28(27)33(29)22-25-14-6-2-7-15-25/h1-19H,22-23H2,(H,32,35)/t31-/m1/s1
InChIKeyAMYYLEWWNMYHIZ-WJOKGBTCSA-N
XLogP5.41
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.54
LogP ≤ 55.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

benzyl N-[(3R)-1-benzyl-2-oxo-3-(2-phenylpropan-2-ylperoxy)indol-3-yl]carbamate
CID 122363442
(R)-N-[(3R)-1-benzyl-4-chloro-2-oxo-3-(2-phenylethynyl)indol-3-yl]-2-methylpropane-2-sulfinamide
CID 57382124
(3R)-3-amino-1-benzyl-5-methyl-3-(2-phenylethynyl)indol-2-one
CID 57379529
(3S)-1,3-dibenzyl-3-benzylsulfanylindol-2-one
CID 122210430
tert-butyl N-[(3R)-1-benzyl-3-cyano-5-methyl-2-oxoindol-3-yl]carbamate
CID 71658099
(3R)-1-benzyl-3-hydroxy-3-phenacylindol-2-one
CID 7014468
benzyl (3S)-3-methyl-2-oxo-3-(3-phenylprop-2-ynyl)indole-1-carboxylate
CID 162678731
(3R)-1,3-dibenzyl-3-prop-2-enylindol-2-one
CID 102179958
butyl 1-benzyl-2-oxospiro[indole-3,4'-piperidine]-1'-carboxylate
CID 144930300
benzyl N-[1-benzyl-6-(4-fluorophenyl)-3-methyl-2-oxo-4H-quinolin-3-yl]carbamate
CID 59778184
(1-benzyl-3-cyano-2-oxoindol-3-yl) ethyl carbonate
CID 102343309
1,3-dibenzyl-3-(2-methoxyphenyl)indol-2-one
CID 101480098

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(3R)-1-benzyl-2-oxo-3-(2-phenylethynyl)indol-3-yl]carbamate?
The IUPAC name of benzyl N-[(3R)-1-benzyl-2-oxo-3-(2-phenylethynyl)indol-3-yl]carbamate (CID 102359583) is benzyl N-[(3R)-1-benzyl-2-oxo-3-(2-phenylethynyl)indol-3-yl]carbamate.
What is the SMILES notation for benzyl N-[(3R)-1-benzyl-2-oxo-3-(2-phenylethynyl)indol-3-yl]carbamate?
The canonical SMILES for benzyl N-[(3R)-1-benzyl-2-oxo-3-(2-phenylethynyl)indol-3-yl]carbamate is O=C(N[C@@]1(C#Cc2ccccc2)C(=O)N(Cc2ccccc2)c2ccccc21)OCc1ccccc1.
What is the InChIKey of benzyl N-[(3R)-1-benzyl-2-oxo-3-(2-phenylethynyl)indol-3-yl]carbamate?
The InChIKey is AMYYLEWWNMYHIZ-WJOKGBTCSA-N. The full InChI is InChI=1S/C31H24N2O3/c34-29-31(21-20-24-12-4-1-5-13-24,32-30(35)36-23-26-16-8-3-9-17-26)27-18-10-11-19-28(27)33(29)22-25-14-6-2-7-15-25/h1-19H,22-23H2,(H,32,35)/t31-/m1/s1.
What are the key properties of benzyl N-[(3R)-1-benzyl-2-oxo-3-(2-phenylethynyl)indol-3-yl]carbamate?
benzyl N-[(3R)-1-benzyl-2-oxo-3-(2-phenylethynyl)indol-3-yl]carbamate has a molecular weight of 472.54 g/mol, XLogP of 5.41, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(3R)-1-benzyl-2-oxo-3-(2-phenylethynyl)indol-3-yl]carbamate is sourced from PubChem (CID 102359583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).