tert-butyl 7-(nitrosomethyl)-2,3-dihydroindole-1-carboxylate

C14H18N2O3 — CID 89152421

IUPACtert-butyl 7-(nitrosomethyl)-2,3-dihydroindole-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2cccc(CN=O)c21
InChIInChI=1S/C14H18N2O3/c1-14(2,3)19-13(17)16-8-7-10-5-4-6-11(9-15-18)12(10)16/h4-6H,7-9H2,1-3H3
InChIKeyPSOHQTQJZBQGCI-UHFFFAOYSA-N
MW262.31 g/mol
LogP3.25
Rot. Bonds2

About tert-butyl 7-(nitrosomethyl)-2,3-dihydroindole-1-carboxylate

tert-butyl 7-(nitrosomethyl)-2,3-dihydroindole-1-carboxylate (PubChem CID 89152421) has the molecular formula C14H18N2O3 and a molecular weight of 262.31 g/mol. Its IUPAC name is tert-butyl 7-(nitrosomethyl)-2,3-dihydroindole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 7-(nitrosomethyl)-2,3-dihydroindole-1-carboxylate
PubChem CID89152421
Molecular FormulaC14H18N2O3
Molecular Weight262.31 g/mol
Exact Mass262.13
IUPAC Nametert-butyl 7-(nitrosomethyl)-2,3-dihydroindole-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2cccc(CN=O)c21
InChIInChI=1S/C14H18N2O3/c1-14(2,3)19-13(17)16-8-7-10-5-4-6-11(9-15-18)12(10)16/h4-6H,7-9H2,1-3H3
InChIKeyPSOHQTQJZBQGCI-UHFFFAOYSA-N
XLogP3.25
TPSA58.97 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.31
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 7-(ethylaminomethyl)-2,3-dihydroindole-1-carboxylate
CID 80502179
tert-butyl 7-[(2-methylbutan-2-ylamino)methyl]-2,3-dihydroindole-1-carboxylate
CID 103761026
tert-butyl 7-[[(3-amino-3-oxopropyl)amino]methyl]-2,3-dihydroindole-1-carboxylate
CID 103761054
tert-butyl 7-[[(2-methylcyclopropyl)amino]methyl]-2,3-dihydroindole-1-carboxylate
CID 103752973
tert-butyl 7-[[[2-(dimethylamino)-2-methylpropyl]amino]methyl]-2,3-dihydroindole-1-carboxylate
CID 113255278
tert-butyl 7-formyl-2,3-dihydroindole-1-carboxylate
CID 1481360
tert-butyl 8-[(2-methylbutan-2-ylamino)methyl]-3,4-dihydro-2H-quinoline-1-carboxylate
CID 113256679
tert-butyl 7-[(thiolan-3-ylamino)methyl]-2,3-dihydroindole-1-carboxylate
CID 103926199
tert-butyl 7-[[(5-oxopyrrolidin-3-yl)amino]methyl]-2,3-dihydroindole-1-carboxylate
CID 114155316
tert-butyl 7-formamido-2,3-dihydroindole-1-carboxylate
CID 168654459
tert-butyl 7-[[(1-methylpiperidin-3-yl)amino]methyl]-2,3-dihydroindole-1-carboxylate
CID 113255300
tert-butyl 7-[(thian-3-ylamino)methyl]-2,3-dihydroindole-1-carboxylate
CID 113255334

Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-(nitrosomethyl)-2,3-dihydroindole-1-carboxylate?
The IUPAC name of tert-butyl 7-(nitrosomethyl)-2,3-dihydroindole-1-carboxylate (CID 89152421) is tert-butyl 7-(nitrosomethyl)-2,3-dihydroindole-1-carboxylate.
What is the SMILES notation for tert-butyl 7-(nitrosomethyl)-2,3-dihydroindole-1-carboxylate?
The canonical SMILES for tert-butyl 7-(nitrosomethyl)-2,3-dihydroindole-1-carboxylate is CC(C)(C)OC(=O)N1CCc2cccc(CN=O)c21.
What is the InChIKey of tert-butyl 7-(nitrosomethyl)-2,3-dihydroindole-1-carboxylate?
The InChIKey is PSOHQTQJZBQGCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O3/c1-14(2,3)19-13(17)16-8-7-10-5-4-6-11(9-15-18)12(10)16/h4-6H,7-9H2,1-3H3.
What are the key properties of tert-butyl 7-(nitrosomethyl)-2,3-dihydroindole-1-carboxylate?
tert-butyl 7-(nitrosomethyl)-2,3-dihydroindole-1-carboxylate has a molecular weight of 262.31 g/mol, XLogP of 3.25, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 7-(nitrosomethyl)-2,3-dihydroindole-1-carboxylate is sourced from PubChem (CID 89152421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).