ethyl N-[(3S)-1-benzyl-3-(2-methylprop-2-enyl)-2-oxoindol-3-yl]-N-(ethoxycarbonylamino)carbamate

C25H29N3O5 — CID 44556796

IUPACethyl N-[(3S)-1-benzyl-3-(2-methylprop-2-enyl)-2-oxoindol-3-yl]-N-(ethoxycarbonylamino)carbamate
SMILESC=C(C)C[C@@]1(N(NC(=O)OCC)C(=O)OCC)C(=O)N(Cc2ccccc2)c2ccccc21
InChIInChI=1S/C25H29N3O5/c1-5-32-23(30)26-28(24(31)33-6-2)25(16-18(3)4)20-14-10-11-15-21(20)27(22(25)29)17-19-12-8-7-9-13-19/h7-15H,3,5-6,16-17H2,1-2,4H3,(H,26,30)/t25-/m0/s1
InChIKeySFXPBNQBDIVFMH-VWLOTQADSA-N
MW451.52 g/mol
LogP4.51
Rot. Bonds7

About ethyl N-[(3S)-1-benzyl-3-(2-methylprop-2-enyl)-2-oxoindol-3-yl]-N-(ethoxycarbonylamino)carbamate

ethyl N-[(3S)-1-benzyl-3-(2-methylprop-2-enyl)-2-oxoindol-3-yl]-N-(ethoxycarbonylamino)carbamate (PubChem CID 44556796) has the molecular formula C25H29N3O5 and a molecular weight of 451.52 g/mol. Its IUPAC name is ethyl N-[(3S)-1-benzyl-3-(2-methylprop-2-enyl)-2-oxoindol-3-yl]-N-(ethoxycarbonylamino)carbamate.

Molecular Properties

Compound Nameethyl N-[(3S)-1-benzyl-3-(2-methylprop-2-enyl)-2-oxoindol-3-yl]-N-(ethoxycarbonylamino)carbamate
PubChem CID44556796
Molecular FormulaC25H29N3O5
Molecular Weight451.52 g/mol
Exact Mass451.21
IUPAC Nameethyl N-[(3S)-1-benzyl-3-(2-methylprop-2-enyl)-2-oxoindol-3-yl]-N-(ethoxycarbonylamino)carbamate
SMILESC=C(C)C[C@@]1(N(NC(=O)OCC)C(=O)OCC)C(=O)N(Cc2ccccc2)c2ccccc21
InChIInChI=1S/C25H29N3O5/c1-5-32-23(30)26-28(24(31)33-6-2)25(16-18(3)4)20-14-10-11-15-21(20)27(22(25)29)17-19-12-8-7-9-13-19/h7-15H,3,5-6,16-17H2,1-2,4H3,(H,26,30)/t25-/m0/s1
InChIKeySFXPBNQBDIVFMH-VWLOTQADSA-N
XLogP4.51
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.52
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 3-benzyl-3-[ethoxycarbonyl-(ethoxycarbonylamino)amino]-2-oxoindole-1-carboxylate
CID 44557496
ethyl N-(ethoxycarbonylamino)-N-(1-methyl-2-oxo-3-phenylindol-3-yl)carbamate
CID 177395092
ethyl 3-(1-benzyl-3-methyl-2-oxoindol-3-yl)propanoate
CID 122370886
(1-benzyl-3-cyano-2-oxoindol-3-yl) ethyl carbonate
CID 102343309
1-benzyl-3-(4-methoxyanilino)-3-(2-methylprop-2-enyl)indol-2-one
CID 46845600
1-benzyl-3-hydroxy-5-methyl-3-(2-methylprop-2-enyl)indol-2-one
CID 162398531
(3R)-1-benzyl-3-(N-hydroxyanilino)-3-[(4-methoxyphenyl)methyl]indol-2-one
CID 56934766
butyl 1-benzyl-2-oxospiro[indole-3,4'-piperidine]-1'-carboxylate
CID 144930300
ethyl 4-benzyl-3-oxo-2-prop-2-enyl-1,4-benzothiazine-2-carboxylate
CID 15360942
benzyl N-[(3R)-1-benzyl-2-oxo-3-(2-phenylethynyl)indol-3-yl]carbamate
CID 102359583
(3S)-1-benzyl-3-hydroxy-3-[2-(4-methylphenyl)-2-oxoethyl]indol-2-one
CID 7357342
(3R)-1-benzyl-3-hydroxy-3-[2-(4-methylphenyl)-2-oxoethyl]indol-2-one
CID 7357344

Frequently Asked Questions

What is the IUPAC name of ethyl N-[(3S)-1-benzyl-3-(2-methylprop-2-enyl)-2-oxoindol-3-yl]-N-(ethoxycarbonylamino)carbamate?
The IUPAC name of ethyl N-[(3S)-1-benzyl-3-(2-methylprop-2-enyl)-2-oxoindol-3-yl]-N-(ethoxycarbonylamino)carbamate (CID 44556796) is ethyl N-[(3S)-1-benzyl-3-(2-methylprop-2-enyl)-2-oxoindol-3-yl]-N-(ethoxycarbonylamino)carbamate.
What is the SMILES notation for ethyl N-[(3S)-1-benzyl-3-(2-methylprop-2-enyl)-2-oxoindol-3-yl]-N-(ethoxycarbonylamino)carbamate?
The canonical SMILES for ethyl N-[(3S)-1-benzyl-3-(2-methylprop-2-enyl)-2-oxoindol-3-yl]-N-(ethoxycarbonylamino)carbamate is C=C(C)C[C@@]1(N(NC(=O)OCC)C(=O)OCC)C(=O)N(Cc2ccccc2)c2ccccc21.
What is the InChIKey of ethyl N-[(3S)-1-benzyl-3-(2-methylprop-2-enyl)-2-oxoindol-3-yl]-N-(ethoxycarbonylamino)carbamate?
The InChIKey is SFXPBNQBDIVFMH-VWLOTQADSA-N. The full InChI is InChI=1S/C25H29N3O5/c1-5-32-23(30)26-28(24(31)33-6-2)25(16-18(3)4)20-14-10-11-15-21(20)27(22(25)29)17-19-12-8-7-9-13-19/h7-15H,3,5-6,16-17H2,1-2,4H3,(H,26,30)/t25-/m0/s1.
What are the key properties of ethyl N-[(3S)-1-benzyl-3-(2-methylprop-2-enyl)-2-oxoindol-3-yl]-N-(ethoxycarbonylamino)carbamate?
ethyl N-[(3S)-1-benzyl-3-(2-methylprop-2-enyl)-2-oxoindol-3-yl]-N-(ethoxycarbonylamino)carbamate has a molecular weight of 451.52 g/mol, XLogP of 4.51, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[(3S)-1-benzyl-3-(2-methylprop-2-enyl)-2-oxoindol-3-yl]-N-(ethoxycarbonylamino)carbamate is sourced from PubChem (CID 44556796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).