N-[N'-(2-phenylethyl)carbamimidoyl]-1H-indole-2-carboxamide

C18H18N4O — CID 70215864

IUPACN-[N'-(2-phenylethyl)carbamimidoyl]-1H-indole-2-carboxamide
SMILESN/C(=N\CCc1ccccc1)NC(=O)c1cc2ccccc2[nH]1
InChIInChI=1S/C18H18N4O/c19-18(20-11-10-13-6-2-1-3-7-13)22-17(23)16-12-14-8-4-5-9-15(14)21-16/h1-9,12,21H,10-11H2,(H3,19,20,22,23)
InChIKeyMKILARJJXLZQNE-UHFFFAOYSA-N
MW306.37 g/mol
LogP2.46
Rot. Bonds4

About N-[N'-(2-phenylethyl)carbamimidoyl]-1H-indole-2-carboxamide

N-[N'-(2-phenylethyl)carbamimidoyl]-1H-indole-2-carboxamide (PubChem CID 70215864) has the molecular formula C18H18N4O and a molecular weight of 306.37 g/mol. Its IUPAC name is N-[N'-(2-phenylethyl)carbamimidoyl]-1H-indole-2-carboxamide.

Molecular Properties

Compound NameN-[N'-(2-phenylethyl)carbamimidoyl]-1H-indole-2-carboxamide
PubChem CID70215864
Molecular FormulaC18H18N4O
Molecular Weight306.37 g/mol
Exact Mass306.15
IUPAC NameN-[N'-(2-phenylethyl)carbamimidoyl]-1H-indole-2-carboxamide
SMILESN/C(=N\CCc1ccccc1)NC(=O)c1cc2ccccc2[nH]1
InChIInChI=1S/C18H18N4O/c19-18(20-11-10-13-6-2-1-3-7-13)22-17(23)16-12-14-8-4-5-9-15(14)21-16/h1-9,12,21H,10-11H2,(H3,19,20,22,23)
InChIKeyMKILARJJXLZQNE-UHFFFAOYSA-N
XLogP2.46
TPSA83.27 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.37
LogP ≤ 52.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-[[amino-(1H-indole-2-carbonylamino)methylidene]amino]propanoic acid
CID 67645669
N-(N'-benzylcarbamimidoyl)-1H-indole-2-carboxamide;hydrochloride
CID 22097838
N-[N'-(2-aminoethyl)carbamimidoyl]-1H-indole-2-carboxamide
CID 67645013
N-(N'-propylcarbamimidoyl)-1H-indole-2-carboxamide
CID 70213587
N-[N'-(3-aminopropyl)carbamimidoyl]-1H-indole-2-carboxamide;dihydrochloride
CID 70216346
N-(N'-methylcarbamimidoyl)-1H-indole-2-carboxamide
CID 22097779
N-[N'-[3-(dimethylamino)propyl]carbamimidoyl]-1H-indole-2-carboxamide;dihydrochloride
CID 70216341
N'-(2-phenylethyl)-1H-indole-2-carbohydrazide
CID 155552578
tert-butyl N-[3-[[amino-(1H-indole-2-carbonylamino)methylidene]amino]propyl]carbamate;hydrochloride
CID 70216919
N-(2-hydroxy-3-phenylpropyl)-1H-indole-2-carboxamide
CID 71921555
N-(N'-methylcarbamimidoyl)-6-phenylmethoxy-1H-indole-2-carboxamide;hydrochloride
CID 70214874
N-(2-benzylsulfanylethyl)-1H-indole-2-carboxamide
CID 9470319

Frequently Asked Questions

What is the IUPAC name of N-[N'-(2-phenylethyl)carbamimidoyl]-1H-indole-2-carboxamide?
The IUPAC name of N-[N'-(2-phenylethyl)carbamimidoyl]-1H-indole-2-carboxamide (CID 70215864) is N-[N'-(2-phenylethyl)carbamimidoyl]-1H-indole-2-carboxamide.
What is the SMILES notation for N-[N'-(2-phenylethyl)carbamimidoyl]-1H-indole-2-carboxamide?
The canonical SMILES for N-[N'-(2-phenylethyl)carbamimidoyl]-1H-indole-2-carboxamide is N/C(=N\CCc1ccccc1)NC(=O)c1cc2ccccc2[nH]1.
What is the InChIKey of N-[N'-(2-phenylethyl)carbamimidoyl]-1H-indole-2-carboxamide?
The InChIKey is MKILARJJXLZQNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O/c19-18(20-11-10-13-6-2-1-3-7-13)22-17(23)16-12-14-8-4-5-9-15(14)21-16/h1-9,12,21H,10-11H2,(H3,19,20,22,23).
What are the key properties of N-[N'-(2-phenylethyl)carbamimidoyl]-1H-indole-2-carboxamide?
N-[N'-(2-phenylethyl)carbamimidoyl]-1H-indole-2-carboxamide has a molecular weight of 306.37 g/mol, XLogP of 2.46, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[N'-(2-phenylethyl)carbamimidoyl]-1H-indole-2-carboxamide is sourced from PubChem (CID 70215864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).