tert-butyl N-[2-[(3S)-1-benzyl-3-[(E)-2-methoxyethenyl]-2-oxoindol-3-yl]phenyl]carbamate

C29H30N2O4 — CID 11305928

IUPACtert-butyl N-[2-[(3S)-1-benzyl-3-[(E)-2-methoxyethenyl]-2-oxoindol-3-yl]phenyl]carbamate
SMILESCO/C=C/[C@@]1(c2ccccc2NC(=O)OC(C)(C)C)C(=O)N(Cc2ccccc2)c2ccccc21
InChIInChI=1S/C29H30N2O4/c1-28(2,3)35-27(33)30-24-16-10-8-14-22(24)29(18-19-34-4)23-15-9-11-17-25(23)31(26(29)32)20-21-12-6-5-7-13-21/h5-19H,20H2,1-4H3,(H,30,33)/b19-18+/t29-/m0/s1
InChIKeyJABYKNTVYRQAPX-GDJKVERNSA-N
MW470.57 g/mol
LogP6.03
Rot. Bonds6

About tert-butyl N-[2-[(3S)-1-benzyl-3-[(E)-2-methoxyethenyl]-2-oxoindol-3-yl]phenyl]carbamate

tert-butyl N-[2-[(3S)-1-benzyl-3-[(E)-2-methoxyethenyl]-2-oxoindol-3-yl]phenyl]carbamate (PubChem CID 11305928) has the molecular formula C29H30N2O4 and a molecular weight of 470.57 g/mol. Its IUPAC name is tert-butyl N-[2-[(3S)-1-benzyl-3-[(E)-2-methoxyethenyl]-2-oxoindol-3-yl]phenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[(3S)-1-benzyl-3-[(E)-2-methoxyethenyl]-2-oxoindol-3-yl]phenyl]carbamate
PubChem CID11305928
Molecular FormulaC29H30N2O4
Molecular Weight470.57 g/mol
Exact Mass470.22
IUPAC Nametert-butyl N-[2-[(3S)-1-benzyl-3-[(E)-2-methoxyethenyl]-2-oxoindol-3-yl]phenyl]carbamate
SMILESCO/C=C/[C@@]1(c2ccccc2NC(=O)OC(C)(C)C)C(=O)N(Cc2ccccc2)c2ccccc21
InChIInChI=1S/C29H30N2O4/c1-28(2,3)35-27(33)30-24-16-10-8-14-22(24)29(18-19-34-4)23-15-9-11-17-25(23)31(26(29)32)20-21-12-6-5-7-13-21/h5-19H,20H2,1-4H3,(H,30,33)/b19-18+/t29-/m0/s1
InChIKeyJABYKNTVYRQAPX-GDJKVERNSA-N
XLogP6.03
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.57
LogP ≤ 56.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

Analyze tert-butyl N-[2-[(3S)-1-benzyl-3-[(E)-2-methoxyethenyl]-2-oxoindol-3-yl]phenyl]carbamate with MolForge

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Related Compounds

tert-butyl N-(1-benzyl-2-oxo-3-prop-2-enylindol-3-yl)carbamate
CID 102198631
7'-[(3S)-1-benzyl-3-[(E)-2-methoxyethenyl]-2-oxoindol-3-yl]spiro[1,3-dioxolane-2,3'-1H-indole]-2'-one
CID 11465522
methyl 2-[(1R)-1-[(3R)-1-benzyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxoindol-3-yl]-2-methoxy-2-oxoethyl]-4-methylbenzoate
CID 154720893
tert-butyl N-[(3R)-1-benzyl-3-cyano-5-methyl-2-oxoindol-3-yl]carbamate
CID 71658099
tert-butyl N-[1-benzyl-3-(3-ethyl-2-oxo-1-benzofuran-3-yl)-2-oxoindol-3-yl]carbamate
CID 132560059
tert-butyl N-[2-[(2R)-1'-benzyl-5'-chloro-4-ethyl-3-methyl-2',6-dioxospiro[3H-pyran-2,3'-indole]-5-yl]phenyl]carbamate
CID 177472509
tert-butyl N-[(3S)-1-benzyl-5-bromo-3-hydroperoxy-2-oxoindol-3-yl]carbamate
CID 132821898
benzyl N-[(3R)-1-benzyl-2-oxo-3-(2-phenylpropan-2-ylperoxy)indol-3-yl]carbamate
CID 122363442
tert-butyl 2-(4-benzyl-2-methylsulfanyl-3-oxo-1,4-benzothiazin-2-yl)acetate
CID 177426663
tert-butyl N-[(4S)-1-benzyl-2,5-dioxo-4-(trifluoromethyl)imidazolidin-4-yl]carbamate
CID 97489697
tert-butyl N-[(S)-[(3S)-1-benzyl-6-chloro-3-fluoro-2-oxoindol-3-yl]-phenylmethyl]carbamate
CID 164670221
tert-butyl N-[2-(1-benzyl-2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]carbamate
CID 130441992

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[(3S)-1-benzyl-3-[(E)-2-methoxyethenyl]-2-oxoindol-3-yl]phenyl]carbamate?
The IUPAC name of tert-butyl N-[2-[(3S)-1-benzyl-3-[(E)-2-methoxyethenyl]-2-oxoindol-3-yl]phenyl]carbamate (CID 11305928) is tert-butyl N-[2-[(3S)-1-benzyl-3-[(E)-2-methoxyethenyl]-2-oxoindol-3-yl]phenyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[(3S)-1-benzyl-3-[(E)-2-methoxyethenyl]-2-oxoindol-3-yl]phenyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[(3S)-1-benzyl-3-[(E)-2-methoxyethenyl]-2-oxoindol-3-yl]phenyl]carbamate is CO/C=C/[C@@]1(c2ccccc2NC(=O)OC(C)(C)C)C(=O)N(Cc2ccccc2)c2ccccc21.
What is the InChIKey of tert-butyl N-[2-[(3S)-1-benzyl-3-[(E)-2-methoxyethenyl]-2-oxoindol-3-yl]phenyl]carbamate?
The InChIKey is JABYKNTVYRQAPX-GDJKVERNSA-N. The full InChI is InChI=1S/C29H30N2O4/c1-28(2,3)35-27(33)30-24-16-10-8-14-22(24)29(18-19-34-4)23-15-9-11-17-25(23)31(26(29)32)20-21-12-6-5-7-13-21/h5-19H,20H2,1-4H3,(H,30,33)/b19-18+/t29-/m0/s1.
What are the key properties of tert-butyl N-[2-[(3S)-1-benzyl-3-[(E)-2-methoxyethenyl]-2-oxoindol-3-yl]phenyl]carbamate?
tert-butyl N-[2-[(3S)-1-benzyl-3-[(E)-2-methoxyethenyl]-2-oxoindol-3-yl]phenyl]carbamate has a molecular weight of 470.57 g/mol, XLogP of 6.03, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[(3S)-1-benzyl-3-[(E)-2-methoxyethenyl]-2-oxoindol-3-yl]phenyl]carbamate is sourced from PubChem (CID 11305928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).