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

C17H25N3O3 — CID 103761054

IUPACtert-butyl 7-[[(3-amino-3-oxopropyl)amino]methyl]-2,3-dihydroindole-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2cccc(CNCCC(N)=O)c21
InChIInChI=1S/C17H25N3O3/c1-17(2,3)23-16(22)20-10-8-12-5-4-6-13(15(12)20)11-19-9-7-14(18)21/h4-6,19H,7-11H2,1-3H3,(H2,18,21)
InChIKeyIEGIJRKQQZMLHF-UHFFFAOYSA-N
MW319.41 g/mol
LogP1.95
Rot. Bonds5

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

tert-butyl 7-[[(3-amino-3-oxopropyl)amino]methyl]-2,3-dihydroindole-1-carboxylate (PubChem CID 103761054) has the molecular formula C17H25N3O3 and a molecular weight of 319.41 g/mol. Its IUPAC name is tert-butyl 7-[[(3-amino-3-oxopropyl)amino]methyl]-2,3-dihydroindole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 7-[[(3-amino-3-oxopropyl)amino]methyl]-2,3-dihydroindole-1-carboxylate
PubChem CID103761054
Molecular FormulaC17H25N3O3
Molecular Weight319.41 g/mol
Exact Mass319.19
IUPAC Nametert-butyl 7-[[(3-amino-3-oxopropyl)amino]methyl]-2,3-dihydroindole-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2cccc(CNCCC(N)=O)c21
InChIInChI=1S/C17H25N3O3/c1-17(2,3)23-16(22)20-10-8-12-5-4-6-13(15(12)20)11-19-9-7-14(18)21/h4-6,19H,7-11H2,1-3H3,(H2,18,21)
InChIKeyIEGIJRKQQZMLHF-UHFFFAOYSA-N
XLogP1.95
TPSA84.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.41
LogP ≤ 51.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 7-(ethylaminomethyl)-2,3-dihydroindole-1-carboxylate
CID 80502179
tert-butyl 7-[[[2-(dimethylamino)-2-methylpropyl]amino]methyl]-2,3-dihydroindole-1-carboxylate
CID 113255278
tert-butyl 7-[[(2-methylcyclopropyl)amino]methyl]-2,3-dihydroindole-1-carboxylate
CID 103752973
tert-butyl 7-[(2-methylbutan-2-ylamino)methyl]-2,3-dihydroindole-1-carboxylate
CID 103761026
tert-butyl 7-(nitrosomethyl)-2,3-dihydroindole-1-carboxylate
CID 89152421
tert-butyl 7-[[(5-oxopyrrolidin-3-yl)amino]methyl]-2,3-dihydroindole-1-carboxylate
CID 114155316
tert-butyl 7-[(thiolan-3-ylamino)methyl]-2,3-dihydroindole-1-carboxylate
CID 103926199
tert-butyl 7-[[(1-methylpiperidin-3-yl)amino]methyl]-2,3-dihydroindole-1-carboxylate
CID 113255300
tert-butyl 7-formyl-2,3-dihydroindole-1-carboxylate
CID 1481360
tert-butyl 7-[(thian-3-ylamino)methyl]-2,3-dihydroindole-1-carboxylate
CID 113255334
tert-butyl 8-[(2-methylbutan-2-ylamino)methyl]-3,4-dihydro-2H-quinoline-1-carboxylate
CID 113256679
tert-butyl 8-[[(3-methylcyclobutyl)amino]methyl]-3,4-dihydro-2H-quinoline-1-carboxylate
CID 113467134

Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-[[(3-amino-3-oxopropyl)amino]methyl]-2,3-dihydroindole-1-carboxylate?
The IUPAC name of tert-butyl 7-[[(3-amino-3-oxopropyl)amino]methyl]-2,3-dihydroindole-1-carboxylate (CID 103761054) is tert-butyl 7-[[(3-amino-3-oxopropyl)amino]methyl]-2,3-dihydroindole-1-carboxylate.
What is the SMILES notation for tert-butyl 7-[[(3-amino-3-oxopropyl)amino]methyl]-2,3-dihydroindole-1-carboxylate?
The canonical SMILES for tert-butyl 7-[[(3-amino-3-oxopropyl)amino]methyl]-2,3-dihydroindole-1-carboxylate is CC(C)(C)OC(=O)N1CCc2cccc(CNCCC(N)=O)c21.
What is the InChIKey of tert-butyl 7-[[(3-amino-3-oxopropyl)amino]methyl]-2,3-dihydroindole-1-carboxylate?
The InChIKey is IEGIJRKQQZMLHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3O3/c1-17(2,3)23-16(22)20-10-8-12-5-4-6-13(15(12)20)11-19-9-7-14(18)21/h4-6,19H,7-11H2,1-3H3,(H2,18,21).
What are the key properties of tert-butyl 7-[[(3-amino-3-oxopropyl)amino]methyl]-2,3-dihydroindole-1-carboxylate?
tert-butyl 7-[[(3-amino-3-oxopropyl)amino]methyl]-2,3-dihydroindole-1-carboxylate has a molecular weight of 319.41 g/mol, XLogP of 1.95, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 7-[[(3-amino-3-oxopropyl)amino]methyl]-2,3-dihydroindole-1-carboxylate is sourced from PubChem (CID 103761054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).