tert-butyl N-[3-[[2,3-dihydroindol-1-yl(ethylamino)methylidene]amino]propyl]carbamate;hydroiodide

C19H31IN4O2 — CID 110985251

IUPACtert-butyl N-[3-[[2,3-dihydroindol-1-yl(ethylamino)methylidene]amino]propyl]carbamate;hydroiodide
SMILESCCN/C(=N\CCCNC(=O)OC(C)(C)C)N1CCc2ccccc21.I
InChIInChI=1S/C19H30N4O2.HI/c1-5-20-17(23-14-11-15-9-6-7-10-16(15)23)21-12-8-13-22-18(24)25-19(2,3)4;/h6-7,9-10H,5,8,11-14H2,1-4H3,(H,20,21)(H,22,24);1H
InChIKeyQJIVDCVMTUYILS-UHFFFAOYSA-N
MW474.39 g/mol
LogP3.55
Rot. Bonds5

About tert-butyl N-[3-[[2,3-dihydroindol-1-yl(ethylamino)methylidene]amino]propyl]carbamate;hydroiodide

tert-butyl N-[3-[[2,3-dihydroindol-1-yl(ethylamino)methylidene]amino]propyl]carbamate;hydroiodide (PubChem CID 110985251) has the molecular formula C19H31IN4O2 and a molecular weight of 474.39 g/mol. Its IUPAC name is tert-butyl N-[3-[[2,3-dihydroindol-1-yl(ethylamino)methylidene]amino]propyl]carbamate;hydroiodide.

Molecular Properties

Compound Nametert-butyl N-[3-[[2,3-dihydroindol-1-yl(ethylamino)methylidene]amino]propyl]carbamate;hydroiodide
PubChem CID110985251
Molecular FormulaC19H31IN4O2
Molecular Weight474.39 g/mol
Exact Mass474.15
IUPAC Nametert-butyl N-[3-[[2,3-dihydroindol-1-yl(ethylamino)methylidene]amino]propyl]carbamate;hydroiodide
SMILESCCN/C(=N\CCCNC(=O)OC(C)(C)C)N1CCc2ccccc21.I
InChIInChI=1S/C19H30N4O2.HI/c1-5-20-17(23-14-11-15-9-6-7-10-16(15)23)21-12-8-13-22-18(24)25-19(2,3)4;/h6-7,9-10H,5,8,11-14H2,1-4H3,(H,20,21)(H,22,24);1H
InChIKeyQJIVDCVMTUYILS-UHFFFAOYSA-N
XLogP3.55
TPSA65.96 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.39
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[3-[[2,3-dihydroindol-1-yl(ethylamino)methylidene]amino]propyl]carbamate
CID 110985252
N-ethyl-N'-[3-(methanesulfonamido)propyl]-2,3-dihydroindole-1-carboximidamide
CID 110983998
N-[2-[[2,3-dihydroindol-1-yl(ethylamino)methylidene]amino]ethyl]-2-methylpropanamide
CID 110984746
N'-[3-(diethylamino)propyl]-N-ethyl-2,3-dihydroindole-1-carboximidamide;hydroiodide
CID 110984305
N'-(3-ethoxypropyl)-N-ethyl-2,3-dihydroindole-1-carboximidamide
CID 110984024
N-ethyl-N'-(3-propan-2-yloxypropyl)-2,3-dihydroindole-1-carboximidamide;hydroiodide
CID 110984429
N-ethyl-N'-[4-[methyl(propan-2-yl)amino]butyl]-2,3-dihydroindole-1-carboximidamide;hydroiodide
CID 110985189
N-ethyl-N'-[3-(2,2,2-trifluoroethoxy)propyl]-2,3-dihydroindole-1-carboximidamide
CID 110983624
N'-[4-(diethylamino)butyl]-N-ethyl-2,3-dihydroindole-1-carboximidamide
CID 110983746
tert-butyl N-[2-[[N-[4-(2,3-dihydroindol-1-yl)-4-oxobutyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide
CID 111560237
N'-[2-(diethylamino)ethyl]-N-ethyl-2,3-dihydroindole-1-carboximidamide;hydroiodide
CID 110984245
N'-[2-(2-butoxyethoxy)ethyl]-N-ethyl-2,3-dihydroindole-1-carboximidamide
CID 111495414

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[[2,3-dihydroindol-1-yl(ethylamino)methylidene]amino]propyl]carbamate;hydroiodide?
The IUPAC name of tert-butyl N-[3-[[2,3-dihydroindol-1-yl(ethylamino)methylidene]amino]propyl]carbamate;hydroiodide (CID 110985251) is tert-butyl N-[3-[[2,3-dihydroindol-1-yl(ethylamino)methylidene]amino]propyl]carbamate;hydroiodide.
What is the SMILES notation for tert-butyl N-[3-[[2,3-dihydroindol-1-yl(ethylamino)methylidene]amino]propyl]carbamate;hydroiodide?
The canonical SMILES for tert-butyl N-[3-[[2,3-dihydroindol-1-yl(ethylamino)methylidene]amino]propyl]carbamate;hydroiodide is CCN/C(=N\CCCNC(=O)OC(C)(C)C)N1CCc2ccccc21.I.
What is the InChIKey of tert-butyl N-[3-[[2,3-dihydroindol-1-yl(ethylamino)methylidene]amino]propyl]carbamate;hydroiodide?
The InChIKey is QJIVDCVMTUYILS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N4O2.HI/c1-5-20-17(23-14-11-15-9-6-7-10-16(15)23)21-12-8-13-22-18(24)25-19(2,3)4;/h6-7,9-10H,5,8,11-14H2,1-4H3,(H,20,21)(H,22,24);1H.
What are the key properties of tert-butyl N-[3-[[2,3-dihydroindol-1-yl(ethylamino)methylidene]amino]propyl]carbamate;hydroiodide?
tert-butyl N-[3-[[2,3-dihydroindol-1-yl(ethylamino)methylidene]amino]propyl]carbamate;hydroiodide has a molecular weight of 474.39 g/mol, XLogP of 3.55, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[[2,3-dihydroindol-1-yl(ethylamino)methylidene]amino]propyl]carbamate;hydroiodide is sourced from PubChem (CID 110985251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).