2-(4-carbamimidoylphenyl)-1H-indole-6-carboximidamide;hydrate;dihydrochloride

C16H19Cl2N5O — CID 18676829

IUPAC2-(4-carbamimidoylphenyl)-1H-indole-6-carboximidamide;hydrate;dihydrochloride
SMILESCl.Cl.O.[H]/N=C(\N)c1ccc(-c2cc3ccc(/C(N)=N/[H])cc3[nH]2)cc1
InChIInChI=1S/C16H15N5.2ClH.H2O/c17-15(18)10-3-1-9(2-4-10)13-7-11-5-6-12(16(19)20)8-14(11)21-13;;;/h1-8,21H,(H3,17,18)(H3,19,20);2*1H;1H2
InChIKeyUJLVGXGUAMGVEX-UHFFFAOYSA-N
MW368.27 g/mol
LogP2.42
Rot. Bonds3

About 2-(4-carbamimidoylphenyl)-1H-indole-6-carboximidamide;hydrate;dihydrochloride

2-(4-carbamimidoylphenyl)-1H-indole-6-carboximidamide;hydrate;dihydrochloride (PubChem CID 18676829) has the molecular formula C16H19Cl2N5O and a molecular weight of 368.27 g/mol. Its IUPAC name is 2-(4-carbamimidoylphenyl)-1H-indole-6-carboximidamide;hydrate;dihydrochloride.

Molecular Properties

Compound Name2-(4-carbamimidoylphenyl)-1H-indole-6-carboximidamide;hydrate;dihydrochloride
PubChem CID18676829
Molecular FormulaC16H19Cl2N5O
Molecular Weight368.27 g/mol
Exact Mass367.10
IUPAC Name2-(4-carbamimidoylphenyl)-1H-indole-6-carboximidamide;hydrate;dihydrochloride
SMILESCl.Cl.O.[H]/N=C(\N)c1ccc(-c2cc3ccc(/C(N)=N/[H])cc3[nH]2)cc1
InChIInChI=1S/C16H15N5.2ClH.H2O/c17-15(18)10-3-1-9(2-4-10)13-7-11-5-6-12(16(19)20)8-14(11)21-13;;;/h1-8,21H,(H3,17,18)(H3,19,20);2*1H;1H2
InChIKeyUJLVGXGUAMGVEX-UHFFFAOYSA-N
XLogP2.42
TPSA147.03 Ų
H-Bond Donors5
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.27
LogP ≤ 52.42
H-Bond Donors ≤ 55
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

2-[4-(aminomethyl)phenyl]-1H-indole-6-carboximidamide
CID 155294731
4-[6-(diaminomethyl)-1H-indol-2-yl]benzenecarboximidamide
CID 118200511
4-[6-(4-carbamimidoylphenyl)-1H-indol-2-yl]pyridine-2-carboximidamide;trihydrochloride
CID 53358800
2-(3-carbamimidoylphenyl)-1H-indole-5-carboximidamide
CID 3010563
2-[4-(4-ethanimidoylphenyl)phenyl]-1H-indole-5-carboximidamide
CID 165097178
[amino-[4-[6-[amino(azaniumylidene)methyl]-1H-indol-2-yl]phenyl]methylidene]azanium dichloride
CID 172946437
2-phenyl-1H-indole-6-carboxamide
CID 69443786
2-[4-(4-carbamimidoylphenyl)phenyl]-3H-benzimidazole-5-carboximidamide
CID 5327049
7-[3-(4-carbamimidoylphenyl)phenyl]naphthalene-2-carboximidamide
CID 164611720
7-carbamimidoyl-2-oxo-1H-quinoline-3-carboxylic acid
CID 176988875
2-[2-(5-carbamimidoyl-1-benzofuran-2-yl)ethyl]-1H-indole-6-carboximidamide;hydrochloride
CID 54601643
ethane;4-phenylbenzenecarboximidamide
CID 91221015

Frequently Asked Questions

What is the IUPAC name of 2-(4-carbamimidoylphenyl)-1H-indole-6-carboximidamide;hydrate;dihydrochloride?
The IUPAC name of 2-(4-carbamimidoylphenyl)-1H-indole-6-carboximidamide;hydrate;dihydrochloride (CID 18676829) is 2-(4-carbamimidoylphenyl)-1H-indole-6-carboximidamide;hydrate;dihydrochloride.
What is the SMILES notation for 2-(4-carbamimidoylphenyl)-1H-indole-6-carboximidamide;hydrate;dihydrochloride?
The canonical SMILES for 2-(4-carbamimidoylphenyl)-1H-indole-6-carboximidamide;hydrate;dihydrochloride is Cl.Cl.O.[H]/N=C(\N)c1ccc(-c2cc3ccc(/C(N)=N/[H])cc3[nH]2)cc1.
What is the InChIKey of 2-(4-carbamimidoylphenyl)-1H-indole-6-carboximidamide;hydrate;dihydrochloride?
The InChIKey is UJLVGXGUAMGVEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N5.2ClH.H2O/c17-15(18)10-3-1-9(2-4-10)13-7-11-5-6-12(16(19)20)8-14(11)21-13;;;/h1-8,21H,(H3,17,18)(H3,19,20);2*1H;1H2.
What are the key properties of 2-(4-carbamimidoylphenyl)-1H-indole-6-carboximidamide;hydrate;dihydrochloride?
2-(4-carbamimidoylphenyl)-1H-indole-6-carboximidamide;hydrate;dihydrochloride has a molecular weight of 368.27 g/mol, XLogP of 2.42, 3 rotatable bonds, 5 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-carbamimidoylphenyl)-1H-indole-6-carboximidamide;hydrate;dihydrochloride is sourced from PubChem (CID 18676829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).