N-carbamimidoyl-N-methyl-7-phenyl-1H-indole-2-carboxamide;hydrochloride

C17H17ClN4O — CID 70218074

IUPACN-carbamimidoyl-N-methyl-7-phenyl-1H-indole-2-carboxamide;hydrochloride
SMILESCl.[H]/N=C(\N)N(C)C(=O)c1cc2cccc(-c3ccccc3)c2[nH]1
InChIInChI=1S/C17H16N4O.ClH/c1-21(17(18)19)16(22)14-10-12-8-5-9-13(15(12)20-14)11-6-3-2-4-7-11;/h2-10,20H,1H3,(H3,18,19);1H
InChIKeyBHOOULICAHIFST-UHFFFAOYSA-N
MW328.80 g/mol
LogP3.22
Rot. Bonds2

About N-carbamimidoyl-N-methyl-7-phenyl-1H-indole-2-carboxamide;hydrochloride

N-carbamimidoyl-N-methyl-7-phenyl-1H-indole-2-carboxamide;hydrochloride (PubChem CID 70218074) has the molecular formula C17H17ClN4O and a molecular weight of 328.80 g/mol. Its IUPAC name is N-carbamimidoyl-N-methyl-7-phenyl-1H-indole-2-carboxamide;hydrochloride.

Molecular Properties

Compound NameN-carbamimidoyl-N-methyl-7-phenyl-1H-indole-2-carboxamide;hydrochloride
PubChem CID70218074
Molecular FormulaC17H17ClN4O
Molecular Weight328.80 g/mol
Exact Mass328.11
IUPAC NameN-carbamimidoyl-N-methyl-7-phenyl-1H-indole-2-carboxamide;hydrochloride
SMILESCl.[H]/N=C(\N)N(C)C(=O)c1cc2cccc(-c3ccccc3)c2[nH]1
InChIInChI=1S/C17H16N4O.ClH/c1-21(17(18)19)16(22)14-10-12-8-5-9-13(15(12)20-14)11-6-3-2-4-7-11;/h2-10,20H,1H3,(H3,18,19);1H
InChIKeyBHOOULICAHIFST-UHFFFAOYSA-N
XLogP3.22
TPSA85.97 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.80
LogP ≤ 53.22
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-carbamimidoyl-N-methyl-7-phenyl-1H-indole-2-carboxamide;hydrochloride?
The IUPAC name of N-carbamimidoyl-N-methyl-7-phenyl-1H-indole-2-carboxamide;hydrochloride (CID 70218074) is N-carbamimidoyl-N-methyl-7-phenyl-1H-indole-2-carboxamide;hydrochloride.
What is the SMILES notation for N-carbamimidoyl-N-methyl-7-phenyl-1H-indole-2-carboxamide;hydrochloride?
The canonical SMILES for N-carbamimidoyl-N-methyl-7-phenyl-1H-indole-2-carboxamide;hydrochloride is Cl.[H]/N=C(\N)N(C)C(=O)c1cc2cccc(-c3ccccc3)c2[nH]1.
What is the InChIKey of N-carbamimidoyl-N-methyl-7-phenyl-1H-indole-2-carboxamide;hydrochloride?
The InChIKey is BHOOULICAHIFST-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N4O.ClH/c1-21(17(18)19)16(22)14-10-12-8-5-9-13(15(12)20-14)11-6-3-2-4-7-11;/h2-10,20H,1H3,(H3,18,19);1H.
What are the key properties of N-carbamimidoyl-N-methyl-7-phenyl-1H-indole-2-carboxamide;hydrochloride?
N-carbamimidoyl-N-methyl-7-phenyl-1H-indole-2-carboxamide;hydrochloride has a molecular weight of 328.80 g/mol, XLogP of 3.22, 2 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-carbamimidoyl-N-methyl-7-phenyl-1H-indole-2-carboxamide;hydrochloride is sourced from PubChem (CID 70218074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).