N-(N'-benzylcarbamimidoyl)-1H-indole-2-carboxamide;hydrochloride

C17H17ClN4O — CID 22097838

IUPACN-(N'-benzylcarbamimidoyl)-1H-indole-2-carboxamide;hydrochloride
SMILESCl.N/C(=N\Cc1ccccc1)NC(=O)c1cc2ccccc2[nH]1
InChIInChI=1S/C17H16N4O.ClH/c18-17(19-11-12-6-2-1-3-7-12)21-16(22)15-10-13-8-4-5-9-14(13)20-15;/h1-10,20H,11H2,(H3,18,19,21,22);1H
InChIKeyMBXFKEUVYYDBDB-UHFFFAOYSA-N
MW328.80 g/mol
LogP2.83
Rot. Bonds3

About N-(N'-benzylcarbamimidoyl)-1H-indole-2-carboxamide;hydrochloride

N-(N'-benzylcarbamimidoyl)-1H-indole-2-carboxamide;hydrochloride (PubChem CID 22097838) has the molecular formula C17H17ClN4O and a molecular weight of 328.80 g/mol. Its IUPAC name is N-(N'-benzylcarbamimidoyl)-1H-indole-2-carboxamide;hydrochloride.

Molecular Properties

Compound NameN-(N'-benzylcarbamimidoyl)-1H-indole-2-carboxamide;hydrochloride
PubChem CID22097838
Molecular FormulaC17H17ClN4O
Molecular Weight328.80 g/mol
Exact Mass328.11
IUPAC NameN-(N'-benzylcarbamimidoyl)-1H-indole-2-carboxamide;hydrochloride
SMILESCl.N/C(=N\Cc1ccccc1)NC(=O)c1cc2ccccc2[nH]1
InChIInChI=1S/C17H16N4O.ClH/c18-17(19-11-12-6-2-1-3-7-12)21-16(22)15-10-13-8-4-5-9-14(13)20-15;/h1-10,20H,11H2,(H3,18,19,21,22);1H
InChIKeyMBXFKEUVYYDBDB-UHFFFAOYSA-N
XLogP2.83
TPSA83.27 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.80
LogP ≤ 52.83
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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Frequently Asked Questions

What is the IUPAC name of N-(N'-benzylcarbamimidoyl)-1H-indole-2-carboxamide;hydrochloride?
The IUPAC name of N-(N'-benzylcarbamimidoyl)-1H-indole-2-carboxamide;hydrochloride (CID 22097838) is N-(N'-benzylcarbamimidoyl)-1H-indole-2-carboxamide;hydrochloride.
What is the SMILES notation for N-(N'-benzylcarbamimidoyl)-1H-indole-2-carboxamide;hydrochloride?
The canonical SMILES for N-(N'-benzylcarbamimidoyl)-1H-indole-2-carboxamide;hydrochloride is Cl.N/C(=N\Cc1ccccc1)NC(=O)c1cc2ccccc2[nH]1.
What is the InChIKey of N-(N'-benzylcarbamimidoyl)-1H-indole-2-carboxamide;hydrochloride?
The InChIKey is MBXFKEUVYYDBDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N4O.ClH/c18-17(19-11-12-6-2-1-3-7-12)21-16(22)15-10-13-8-4-5-9-14(13)20-15;/h1-10,20H,11H2,(H3,18,19,21,22);1H.
What are the key properties of N-(N'-benzylcarbamimidoyl)-1H-indole-2-carboxamide;hydrochloride?
N-(N'-benzylcarbamimidoyl)-1H-indole-2-carboxamide;hydrochloride has a molecular weight of 328.80 g/mol, XLogP of 2.83, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(N'-benzylcarbamimidoyl)-1H-indole-2-carboxamide;hydrochloride is sourced from PubChem (CID 22097838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).