tert-butyl 7-[(2-cyanoacetyl)amino]-2,3-dihydroindole-1-carboxylate

C16H19N3O3 — CID 168520980

IUPACtert-butyl 7-[(2-cyanoacetyl)amino]-2,3-dihydroindole-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2cccc(NC(=O)CC#N)c21
InChIInChI=1S/C16H19N3O3/c1-16(2,3)22-15(21)19-10-8-11-5-4-6-12(14(11)19)18-13(20)7-9-17/h4-6H,7-8,10H2,1-3H3,(H,18,20)
InChIKeyDVJWVPDUJUXJDQ-UHFFFAOYSA-N
MW301.35 g/mol
LogP2.84
Rot. Bonds2

About tert-butyl 7-[(2-cyanoacetyl)amino]-2,3-dihydroindole-1-carboxylate

tert-butyl 7-[(2-cyanoacetyl)amino]-2,3-dihydroindole-1-carboxylate (PubChem CID 168520980) has the molecular formula C16H19N3O3 and a molecular weight of 301.35 g/mol. Its IUPAC name is tert-butyl 7-[(2-cyanoacetyl)amino]-2,3-dihydroindole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 7-[(2-cyanoacetyl)amino]-2,3-dihydroindole-1-carboxylate
PubChem CID168520980
Molecular FormulaC16H19N3O3
Molecular Weight301.35 g/mol
Exact Mass301.14
IUPAC Nametert-butyl 7-[(2-cyanoacetyl)amino]-2,3-dihydroindole-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2cccc(NC(=O)CC#N)c21
InChIInChI=1S/C16H19N3O3/c1-16(2,3)22-15(21)19-10-8-11-5-4-6-12(14(11)19)18-13(20)7-9-17/h4-6H,7-8,10H2,1-3H3,(H,18,20)
InChIKeyDVJWVPDUJUXJDQ-UHFFFAOYSA-N
XLogP2.84
TPSA82.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.35
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 7-formamido-2,3-dihydroindole-1-carboxylate
CID 168654459
tert-butyl 7-(ethylaminomethyl)-2,3-dihydroindole-1-carboxylate
CID 80502179
tert-butyl 8-cyano-3,4-dihydro-2H-quinoline-1-carboxylate
CID 83445612
tert-butyl 7-[(4-methylphenyl)sulfonylamino]-2,3-dihydroindole-1-carboxylate
CID 169370615
tert-butyl 7-formyl-2,3-dihydroindole-1-carboxylate
CID 1481360
tert-butyl 7-(nitrosomethyl)-2,3-dihydroindole-1-carboxylate
CID 89152421
tert-butyl 7-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]-2,3-dihydroindole-1-carboxylate
CID 168560651
tert-butyl 7-[(2-methylbutan-2-ylamino)methyl]-2,3-dihydroindole-1-carboxylate
CID 103761026
tert-butyl 7-[[(2-methylcyclopropyl)amino]methyl]-2,3-dihydroindole-1-carboxylate
CID 103752973
tert-butyl 3-[2-[(2-cyanoacetyl)amino]phenoxy]pyrrolidine-1-carboxylate
CID 168522404
tert-butyl 7-[[[2-(dimethylamino)-2-methylpropyl]amino]methyl]-2,3-dihydroindole-1-carboxylate
CID 113255278
tert-butyl 7-[[(3-amino-3-oxopropyl)amino]methyl]-2,3-dihydroindole-1-carboxylate
CID 103761054

Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-[(2-cyanoacetyl)amino]-2,3-dihydroindole-1-carboxylate?
The IUPAC name of tert-butyl 7-[(2-cyanoacetyl)amino]-2,3-dihydroindole-1-carboxylate (CID 168520980) is tert-butyl 7-[(2-cyanoacetyl)amino]-2,3-dihydroindole-1-carboxylate.
What is the SMILES notation for tert-butyl 7-[(2-cyanoacetyl)amino]-2,3-dihydroindole-1-carboxylate?
The canonical SMILES for tert-butyl 7-[(2-cyanoacetyl)amino]-2,3-dihydroindole-1-carboxylate is CC(C)(C)OC(=O)N1CCc2cccc(NC(=O)CC#N)c21.
What is the InChIKey of tert-butyl 7-[(2-cyanoacetyl)amino]-2,3-dihydroindole-1-carboxylate?
The InChIKey is DVJWVPDUJUXJDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O3/c1-16(2,3)22-15(21)19-10-8-11-5-4-6-12(14(11)19)18-13(20)7-9-17/h4-6H,7-8,10H2,1-3H3,(H,18,20).
What are the key properties of tert-butyl 7-[(2-cyanoacetyl)amino]-2,3-dihydroindole-1-carboxylate?
tert-butyl 7-[(2-cyanoacetyl)amino]-2,3-dihydroindole-1-carboxylate has a molecular weight of 301.35 g/mol, XLogP of 2.84, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 7-[(2-cyanoacetyl)amino]-2,3-dihydroindole-1-carboxylate is sourced from PubChem (CID 168520980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).