tert-butyl N-[3-[[amino-(1H-indole-2-carbonylamino)methylidene]amino]propyl]carbamate;hydrochloride

C18H26ClN5O3 — CID 70216919

IUPACtert-butyl N-[3-[[amino-(1H-indole-2-carbonylamino)methylidene]amino]propyl]carbamate;hydrochloride
SMILESCC(C)(C)OC(=O)NCCC/N=C(\N)NC(=O)c1cc2ccccc2[nH]1.Cl
InChIInChI=1S/C18H25N5O3.ClH/c1-18(2,3)26-17(25)21-10-6-9-20-16(19)23-15(24)14-11-12-7-4-5-8-13(12)22-14;/h4-5,7-8,11,22H,6,9-10H2,1-3H3,(H,21,25)(H3,19,20,23,24);1H
InChIKeyGHHPYZRZMXTUKN-UHFFFAOYSA-N
MW395.89 g/mol
LogP2.55
Rot. Bonds5

About tert-butyl N-[3-[[amino-(1H-indole-2-carbonylamino)methylidene]amino]propyl]carbamate;hydrochloride

tert-butyl N-[3-[[amino-(1H-indole-2-carbonylamino)methylidene]amino]propyl]carbamate;hydrochloride (PubChem CID 70216919) has the molecular formula C18H26ClN5O3 and a molecular weight of 395.89 g/mol. Its IUPAC name is tert-butyl N-[3-[[amino-(1H-indole-2-carbonylamino)methylidene]amino]propyl]carbamate;hydrochloride.

Molecular Properties

Compound Nametert-butyl N-[3-[[amino-(1H-indole-2-carbonylamino)methylidene]amino]propyl]carbamate;hydrochloride
PubChem CID70216919
Molecular FormulaC18H26ClN5O3
Molecular Weight395.89 g/mol
Exact Mass395.17
IUPAC Nametert-butyl N-[3-[[amino-(1H-indole-2-carbonylamino)methylidene]amino]propyl]carbamate;hydrochloride
SMILESCC(C)(C)OC(=O)NCCC/N=C(\N)NC(=O)c1cc2ccccc2[nH]1.Cl
InChIInChI=1S/C18H25N5O3.ClH/c1-18(2,3)26-17(25)21-10-6-9-20-16(19)23-15(24)14-11-12-7-4-5-8-13(12)22-14;/h4-5,7-8,11,22H,6,9-10H2,1-3H3,(H,21,25)(H3,19,20,23,24);1H
InChIKeyGHHPYZRZMXTUKN-UHFFFAOYSA-N
XLogP2.55
TPSA121.60 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.89
LogP ≤ 52.55
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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'}

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Related Compounds

N-[N'-(3-aminopropyl)carbamimidoyl]-1H-indole-2-carboxamide;dihydrochloride
CID 70216346
N-[N'-[3-(dimethylamino)propyl]carbamimidoyl]-1H-indole-2-carboxamide;dihydrochloride
CID 70216341
N-(N'-propylcarbamimidoyl)-1H-indole-2-carboxamide
CID 70213587
N-[N'-(2-aminoethyl)carbamimidoyl]-1H-indole-2-carboxamide
CID 67645013
3-[[amino-(1H-indole-2-carbonylamino)methylidene]amino]propanoic acid
CID 67645669
N-[N'-(2-phenylethyl)carbamimidoyl]-1H-indole-2-carboxamide
CID 70215864
N-(N'-methylcarbamimidoyl)-1H-indole-2-carboxamide
CID 22097779
N-(N'-benzylcarbamimidoyl)-1H-indole-2-carboxamide;hydrochloride
CID 22097838
tert-butyl N-[4-[[amino(anilino)methylidene]amino]butyl]carbamate
CID 110026726
tert-butyl N-[3-[[amino-(3-methylanilino)methylidene]amino]propyl]carbamate
CID 111044664
tert-butyl N-[2-[[2-(2-oxo-1H-quinolin-3-yl)acetyl]amino]ethyl]carbamate
CID 71936523
tert-butyl N-[3-[[amino-(3-phenoxyanilino)methylidene]amino]propyl]carbamate
CID 111598244

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[[amino-(1H-indole-2-carbonylamino)methylidene]amino]propyl]carbamate;hydrochloride?
The IUPAC name of tert-butyl N-[3-[[amino-(1H-indole-2-carbonylamino)methylidene]amino]propyl]carbamate;hydrochloride (CID 70216919) is tert-butyl N-[3-[[amino-(1H-indole-2-carbonylamino)methylidene]amino]propyl]carbamate;hydrochloride.
What is the SMILES notation for tert-butyl N-[3-[[amino-(1H-indole-2-carbonylamino)methylidene]amino]propyl]carbamate;hydrochloride?
The canonical SMILES for tert-butyl N-[3-[[amino-(1H-indole-2-carbonylamino)methylidene]amino]propyl]carbamate;hydrochloride is CC(C)(C)OC(=O)NCCC/N=C(\N)NC(=O)c1cc2ccccc2[nH]1.Cl.
What is the InChIKey of tert-butyl N-[3-[[amino-(1H-indole-2-carbonylamino)methylidene]amino]propyl]carbamate;hydrochloride?
The InChIKey is GHHPYZRZMXTUKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N5O3.ClH/c1-18(2,3)26-17(25)21-10-6-9-20-16(19)23-15(24)14-11-12-7-4-5-8-13(12)22-14;/h4-5,7-8,11,22H,6,9-10H2,1-3H3,(H,21,25)(H3,19,20,23,24);1H.
What are the key properties of tert-butyl N-[3-[[amino-(1H-indole-2-carbonylamino)methylidene]amino]propyl]carbamate;hydrochloride?
tert-butyl N-[3-[[amino-(1H-indole-2-carbonylamino)methylidene]amino]propyl]carbamate;hydrochloride has a molecular weight of 395.89 g/mol, XLogP of 2.55, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[[amino-(1H-indole-2-carbonylamino)methylidene]amino]propyl]carbamate;hydrochloride is sourced from PubChem (CID 70216919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).