tert-butyl N-(1-benzyl-2-oxo-3-prop-2-enylindol-3-yl)carbamate

C23H26N2O3 — CID 102198631

IUPACtert-butyl N-(1-benzyl-2-oxo-3-prop-2-enylindol-3-yl)carbamate
SMILESC=CCC1(NC(=O)OC(C)(C)C)C(=O)N(Cc2ccccc2)c2ccccc21
InChIInChI=1S/C23H26N2O3/c1-5-15-23(24-21(27)28-22(2,3)4)18-13-9-10-14-19(18)25(20(23)26)16-17-11-7-6-8-12-17/h5-14H,1,15-16H2,2-4H3,(H,24,27)
InChIKeyHNZNNCKYNUUBHQ-UHFFFAOYSA-N
MW378.47 g/mol
LogP4.53
Rot. Bonds5

About tert-butyl N-(1-benzyl-2-oxo-3-prop-2-enylindol-3-yl)carbamate

tert-butyl N-(1-benzyl-2-oxo-3-prop-2-enylindol-3-yl)carbamate (PubChem CID 102198631) has the molecular formula C23H26N2O3 and a molecular weight of 378.47 g/mol. Its IUPAC name is tert-butyl N-(1-benzyl-2-oxo-3-prop-2-enylindol-3-yl)carbamate.

Molecular Properties

Compound Nametert-butyl N-(1-benzyl-2-oxo-3-prop-2-enylindol-3-yl)carbamate
PubChem CID102198631
Molecular FormulaC23H26N2O3
Molecular Weight378.47 g/mol
Exact Mass378.19
IUPAC Nametert-butyl N-(1-benzyl-2-oxo-3-prop-2-enylindol-3-yl)carbamate
SMILESC=CCC1(NC(=O)OC(C)(C)C)C(=O)N(Cc2ccccc2)c2ccccc21
InChIInChI=1S/C23H26N2O3/c1-5-15-23(24-21(27)28-22(2,3)4)18-13-9-10-14-19(18)25(20(23)26)16-17-11-7-6-8-12-17/h5-14H,1,15-16H2,2-4H3,(H,24,27)
InChIKeyHNZNNCKYNUUBHQ-UHFFFAOYSA-N
XLogP4.53
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.47
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[(3R)-1-benzyl-3-cyano-5-methyl-2-oxoindol-3-yl]carbamate
CID 71658099
tert-butyl N-[2-[(3S)-1-benzyl-3-[(E)-2-methoxyethenyl]-2-oxoindol-3-yl]phenyl]carbamate
CID 11305928
tert-butyl N-[1-benzyl-3-(3-ethyl-2-oxo-1-benzofuran-3-yl)-2-oxoindol-3-yl]carbamate
CID 132560059
tert-butyl N-[(3R)-1-benzyl-3-[(7-chloro-3-cyano-2-oxochromen-4-yl)methyl]-2-oxoindol-3-yl]carbamate
CID 164677792
tert-butyl N-[(3R)-1-benzyl-3-[(6-chloro-3-cyano-2-oxochromen-4-yl)methyl]-2-oxoindol-3-yl]carbamate
CID 164677791
tert-butyl N-[(3R)-1-methyl-2-oxo-3-prop-2-enoxyindol-3-yl]carbamate
CID 102106113
(3R)-1,3-dibenzyl-3-prop-2-enylindol-2-one
CID 102179958
tert-butyl N-[(3S)-1-benzyl-5-bromo-3-hydroperoxy-2-oxoindol-3-yl]carbamate
CID 132821898
3-benzoyl-1-benzyl-5-tert-butyl-3-prop-2-enylindol-2-one
CID 164667931
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-[(4S)-1-benzyl-2,5-dioxo-4-(trifluoromethyl)imidazolidin-4-yl]carbamate
CID 97489697
benzyl N-[(3R)-1-benzyl-2-oxo-3-(2-phenylpropan-2-ylperoxy)indol-3-yl]carbamate
CID 122363442

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(1-benzyl-2-oxo-3-prop-2-enylindol-3-yl)carbamate?
The IUPAC name of tert-butyl N-(1-benzyl-2-oxo-3-prop-2-enylindol-3-yl)carbamate (CID 102198631) is tert-butyl N-(1-benzyl-2-oxo-3-prop-2-enylindol-3-yl)carbamate.
What is the SMILES notation for tert-butyl N-(1-benzyl-2-oxo-3-prop-2-enylindol-3-yl)carbamate?
The canonical SMILES for tert-butyl N-(1-benzyl-2-oxo-3-prop-2-enylindol-3-yl)carbamate is C=CCC1(NC(=O)OC(C)(C)C)C(=O)N(Cc2ccccc2)c2ccccc21.
What is the InChIKey of tert-butyl N-(1-benzyl-2-oxo-3-prop-2-enylindol-3-yl)carbamate?
The InChIKey is HNZNNCKYNUUBHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N2O3/c1-5-15-23(24-21(27)28-22(2,3)4)18-13-9-10-14-19(18)25(20(23)26)16-17-11-7-6-8-12-17/h5-14H,1,15-16H2,2-4H3,(H,24,27).
What are the key properties of tert-butyl N-(1-benzyl-2-oxo-3-prop-2-enylindol-3-yl)carbamate?
tert-butyl N-(1-benzyl-2-oxo-3-prop-2-enylindol-3-yl)carbamate has a molecular weight of 378.47 g/mol, XLogP of 4.53, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(1-benzyl-2-oxo-3-prop-2-enylindol-3-yl)carbamate is sourced from PubChem (CID 102198631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).