tert-butyl 4-[(1-amino-2-chloroethylidene)amino]-2,3-dihydroindole-1-carboxylate

C15H20ClN3O2 — CID 169369551

IUPACtert-butyl 4-[(1-amino-2-chloroethylidene)amino]-2,3-dihydroindole-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2c(/N=C(/N)CCl)cccc21
InChIInChI=1S/C15H20ClN3O2/c1-15(2,3)21-14(20)19-8-7-10-11(18-13(17)9-16)5-4-6-12(10)19/h4-6H,7-9H2,1-3H3,(H2,17,18)
InChIKeyKAALSAYYBBQGDQ-UHFFFAOYSA-N
MW309.80 g/mol
LogP3.21
Rot. Bonds2

About tert-butyl 4-[(1-amino-2-chloroethylidene)amino]-2,3-dihydroindole-1-carboxylate

tert-butyl 4-[(1-amino-2-chloroethylidene)amino]-2,3-dihydroindole-1-carboxylate (PubChem CID 169369551) has the molecular formula C15H20ClN3O2 and a molecular weight of 309.80 g/mol. Its IUPAC name is tert-butyl 4-[(1-amino-2-chloroethylidene)amino]-2,3-dihydroindole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(1-amino-2-chloroethylidene)amino]-2,3-dihydroindole-1-carboxylate
PubChem CID169369551
Molecular FormulaC15H20ClN3O2
Molecular Weight309.80 g/mol
Exact Mass309.12
IUPAC Nametert-butyl 4-[(1-amino-2-chloroethylidene)amino]-2,3-dihydroindole-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2c(/N=C(/N)CCl)cccc21
InChIInChI=1S/C15H20ClN3O2/c1-15(2,3)21-14(20)19-8-7-10-11(18-13(17)9-16)5-4-6-12(10)19/h4-6H,7-9H2,1-3H3,(H2,17,18)
InChIKeyKAALSAYYBBQGDQ-UHFFFAOYSA-N
XLogP3.21
TPSA67.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.80
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(1-amino-2-chloroethylidene)amino]-2,3-dihydroindole-1-carboxylate?
The IUPAC name of tert-butyl 4-[(1-amino-2-chloroethylidene)amino]-2,3-dihydroindole-1-carboxylate (CID 169369551) is tert-butyl 4-[(1-amino-2-chloroethylidene)amino]-2,3-dihydroindole-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(1-amino-2-chloroethylidene)amino]-2,3-dihydroindole-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(1-amino-2-chloroethylidene)amino]-2,3-dihydroindole-1-carboxylate is CC(C)(C)OC(=O)N1CCc2c(/N=C(/N)CCl)cccc21.
What is the InChIKey of tert-butyl 4-[(1-amino-2-chloroethylidene)amino]-2,3-dihydroindole-1-carboxylate?
The InChIKey is KAALSAYYBBQGDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20ClN3O2/c1-15(2,3)21-14(20)19-8-7-10-11(18-13(17)9-16)5-4-6-12(10)19/h4-6H,7-9H2,1-3H3,(H2,17,18).
What are the key properties of tert-butyl 4-[(1-amino-2-chloroethylidene)amino]-2,3-dihydroindole-1-carboxylate?
tert-butyl 4-[(1-amino-2-chloroethylidene)amino]-2,3-dihydroindole-1-carboxylate has a molecular weight of 309.80 g/mol, XLogP of 3.21, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(1-amino-2-chloroethylidene)amino]-2,3-dihydroindole-1-carboxylate is sourced from PubChem (CID 169369551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).