methyl N-(2-oxo-1-prop-2-enylindol-3-ylidene)carbamate

C13H12N2O3 — CID 174077132

IUPACmethyl N-(2-oxo-1-prop-2-enylindol-3-ylidene)carbamate
SMILESC=CCN1C(=O)C(=NC(=O)OC)c2ccccc21
InChIInChI=1S/C13H12N2O3/c1-3-8-15-10-7-5-4-6-9(10)11(12(15)16)14-13(17)18-2/h3-7H,1,8H2,2H3
InChIKeyPTYUJLMSJKJPIF-UHFFFAOYSA-N
MW244.25 g/mol
LogP1.77
Rot. Bonds2

About methyl N-(2-oxo-1-prop-2-enylindol-3-ylidene)carbamate

methyl N-(2-oxo-1-prop-2-enylindol-3-ylidene)carbamate (PubChem CID 174077132) has the molecular formula C13H12N2O3 and a molecular weight of 244.25 g/mol. Its IUPAC name is methyl N-(2-oxo-1-prop-2-enylindol-3-ylidene)carbamate.

Molecular Properties

Compound Namemethyl N-(2-oxo-1-prop-2-enylindol-3-ylidene)carbamate
PubChem CID174077132
Molecular FormulaC13H12N2O3
Molecular Weight244.25 g/mol
Exact Mass244.08
IUPAC Namemethyl N-(2-oxo-1-prop-2-enylindol-3-ylidene)carbamate
SMILESC=CCN1C(=O)C(=NC(=O)OC)c2ccccc21
InChIInChI=1S/C13H12N2O3/c1-3-8-15-10-7-5-4-6-9(10)11(12(15)16)14-13(17)18-2/h3-7H,1,8H2,2H3
InChIKeyPTYUJLMSJKJPIF-UHFFFAOYSA-N
XLogP1.77
TPSA58.97 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.25
LogP ≤ 51.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(3E)-3-(2-oxo-1-prop-2-enylindol-3-ylidene)-1-prop-2-enylindol-2-one
CID 102050008
tert-butyl (NE)-N-[1-(methoxymethyl)-2-oxoindol-3-ylidene]carbamate
CID 164672933
(3Z)-3-[(E)-1-(2-hydroxy-5-methoxyphenyl)ethylidenehydrazinylidene]-1-prop-2-enylindol-2-one
CID 135702055
(3Z)-3-[(E)-(5-bromo-2-hydroxyphenyl)methylidenehydrazinylidene]-1-prop-2-enylindol-2-one
CID 135702042
(3E)-3-(2-adamantylidenehydrazinylidene)-1-prop-2-enylindol-2-one
CID 9216091
(3E)-1-prop-2-enyl-3-[(E)-[2-(trifluoromethyl)phenyl]methylidenehydrazinylidene]indol-2-one
CID 6904542
3-(3-chloro-4-methylphenyl)imino-1-prop-2-enylindol-2-one
CID 3513622
(3E)-1-prop-2-enyl-3-[(Z)-pyridin-2-ylmethylidenehydrazinylidene]indol-2-one
CID 9216037
3-(1,1-dioxothiolan-3-yl)imino-1-prop-2-enylindol-2-one
CID 44614948
2-(2-oxo-1-prop-2-enylindol-3-ylidene)propanedinitrile
CID 3514476
(3Z)-3-[(Z)-[2-(difluoromethoxy)-3-ethoxyphenyl]methylidenehydrazinylidene]-1-prop-2-enylindol-2-one
CID 9216065
N-(4-methylphenyl)-2-[(2-oxo-1-prop-2-enylindol-3-ylidene)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 126390106

Frequently Asked Questions

What is the IUPAC name of methyl N-(2-oxo-1-prop-2-enylindol-3-ylidene)carbamate?
The IUPAC name of methyl N-(2-oxo-1-prop-2-enylindol-3-ylidene)carbamate (CID 174077132) is methyl N-(2-oxo-1-prop-2-enylindol-3-ylidene)carbamate.
What is the SMILES notation for methyl N-(2-oxo-1-prop-2-enylindol-3-ylidene)carbamate?
The canonical SMILES for methyl N-(2-oxo-1-prop-2-enylindol-3-ylidene)carbamate is C=CCN1C(=O)C(=NC(=O)OC)c2ccccc21.
What is the InChIKey of methyl N-(2-oxo-1-prop-2-enylindol-3-ylidene)carbamate?
The InChIKey is PTYUJLMSJKJPIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O3/c1-3-8-15-10-7-5-4-6-9(10)11(12(15)16)14-13(17)18-2/h3-7H,1,8H2,2H3.
What are the key properties of methyl N-(2-oxo-1-prop-2-enylindol-3-ylidene)carbamate?
methyl N-(2-oxo-1-prop-2-enylindol-3-ylidene)carbamate has a molecular weight of 244.25 g/mol, XLogP of 1.77, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-(2-oxo-1-prop-2-enylindol-3-ylidene)carbamate is sourced from PubChem (CID 174077132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).