ethyl N-[3-(cyanomethyl)-2-oxo-1,3-dihydroindol-5-yl]carbamate

C13H13N3O3 — CID 171344385

IUPACethyl N-[3-(cyanomethyl)-2-oxo-1,3-dihydroindol-5-yl]carbamate
SMILESCCOC(=O)Nc1ccc2c(c1)C(CC#N)C(=O)N2
InChIInChI=1S/C13H13N3O3/c1-2-19-13(18)15-8-3-4-11-10(7-8)9(5-6-14)12(17)16-11/h3-4,7,9H,2,5H2,1H3,(H,15,18)(H,16,17)
InChIKeyQOXTXWLMKVBAJB-UHFFFAOYSA-N
MW259.26 g/mol
LogP2.20
Rot. Bonds3

About ethyl N-[3-(cyanomethyl)-2-oxo-1,3-dihydroindol-5-yl]carbamate

ethyl N-[3-(cyanomethyl)-2-oxo-1,3-dihydroindol-5-yl]carbamate (PubChem CID 171344385) has the molecular formula C13H13N3O3 and a molecular weight of 259.26 g/mol. Its IUPAC name is ethyl N-[3-(cyanomethyl)-2-oxo-1,3-dihydroindol-5-yl]carbamate.

Molecular Properties

Compound Nameethyl N-[3-(cyanomethyl)-2-oxo-1,3-dihydroindol-5-yl]carbamate
PubChem CID171344385
Molecular FormulaC13H13N3O3
Molecular Weight259.26 g/mol
Exact Mass259.10
IUPAC Nameethyl N-[3-(cyanomethyl)-2-oxo-1,3-dihydroindol-5-yl]carbamate
SMILESCCOC(=O)Nc1ccc2c(c1)C(CC#N)C(=O)N2
InChIInChI=1S/C13H13N3O3/c1-2-19-13(18)15-8-3-4-11-10(7-8)9(5-6-14)12(17)16-11/h3-4,7,9H,2,5H2,1H3,(H,15,18)(H,16,17)
InChIKeyQOXTXWLMKVBAJB-UHFFFAOYSA-N
XLogP2.20
TPSA91.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.26
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[3-(cyanomethyl)-2-oxo-1,3-dihydroindol-5-yl]acetamide
CID 71452564
N-[3-(cyanomethyl)-2-oxo-1,3-dihydroindol-5-yl]benzamide
CID 142598901
ethyl N-[4-(1,2,2-tricyanoethenylamino)phenyl]carbamate
CID 168606743
ethyl N-[(4R)-4-cyclopentyl-2-oxo-3,4-dihydro-1H-quinolin-7-yl]carbamate
CID 95128759
ethyl N-[3-(ethoxycarbonylamino)phenyl]carbamate
CID 897252
ethyl N-(10H-phenothiazin-3-yl)carbamate
CID 15556094
ethyl N-[4-(4-cyanoanilino)phenyl]carbamate
CID 112990074
N-(2-oxo-3-propan-2-yl-1,3-dihydroindol-5-yl)propanamide
CID 110406025
ethyl N-[(4R)-4-(3-fluoro-4-methylphenyl)-2-oxo-3,4-dihydro-1H-quinolin-7-yl]carbamate
CID 95123061
ethane;ethyl N-(4-methylphenyl)carbamate
CID 143199598
ethyl N-[(5S)-5-oxo-10H-phenothiazin-2-yl]carbamate
CID 773651
[3-(ethoxycarbonylamino)phenyl]carbamic acid
CID 12763081

Frequently Asked Questions

What is the IUPAC name of ethyl N-[3-(cyanomethyl)-2-oxo-1,3-dihydroindol-5-yl]carbamate?
The IUPAC name of ethyl N-[3-(cyanomethyl)-2-oxo-1,3-dihydroindol-5-yl]carbamate (CID 171344385) is ethyl N-[3-(cyanomethyl)-2-oxo-1,3-dihydroindol-5-yl]carbamate.
What is the SMILES notation for ethyl N-[3-(cyanomethyl)-2-oxo-1,3-dihydroindol-5-yl]carbamate?
The canonical SMILES for ethyl N-[3-(cyanomethyl)-2-oxo-1,3-dihydroindol-5-yl]carbamate is CCOC(=O)Nc1ccc2c(c1)C(CC#N)C(=O)N2.
What is the InChIKey of ethyl N-[3-(cyanomethyl)-2-oxo-1,3-dihydroindol-5-yl]carbamate?
The InChIKey is QOXTXWLMKVBAJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O3/c1-2-19-13(18)15-8-3-4-11-10(7-8)9(5-6-14)12(17)16-11/h3-4,7,9H,2,5H2,1H3,(H,15,18)(H,16,17).
What are the key properties of ethyl N-[3-(cyanomethyl)-2-oxo-1,3-dihydroindol-5-yl]carbamate?
ethyl N-[3-(cyanomethyl)-2-oxo-1,3-dihydroindol-5-yl]carbamate has a molecular weight of 259.26 g/mol, XLogP of 2.20, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[3-(cyanomethyl)-2-oxo-1,3-dihydroindol-5-yl]carbamate is sourced from PubChem (CID 171344385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).