N-[N'-[(4-aminophenyl)methyl]carbamimidoyl]-1H-indole-3-carboxamide;hydrochloride

C17H18ClN5O — CID 70216929

IUPACN-[N'-[(4-aminophenyl)methyl]carbamimidoyl]-1H-indole-3-carboxamide;hydrochloride
SMILESCl.N/C(=N\Cc1ccc(N)cc1)NC(=O)c1c[nH]c2ccccc12
InChIInChI=1S/C17H17N5O.ClH/c18-12-7-5-11(6-8-12)9-21-17(19)22-16(23)14-10-20-15-4-2-1-3-13(14)15;/h1-8,10,20H,9,18H2,(H3,19,21,22,23);1H
InChIKeyLXHYINUPNQUQEB-UHFFFAOYSA-N
MW343.82 g/mol
LogP2.42
Rot. Bonds3

About N-[N'-[(4-aminophenyl)methyl]carbamimidoyl]-1H-indole-3-carboxamide;hydrochloride

N-[N'-[(4-aminophenyl)methyl]carbamimidoyl]-1H-indole-3-carboxamide;hydrochloride (PubChem CID 70216929) has the molecular formula C17H18ClN5O and a molecular weight of 343.82 g/mol. Its IUPAC name is N-[N'-[(4-aminophenyl)methyl]carbamimidoyl]-1H-indole-3-carboxamide;hydrochloride.

Molecular Properties

Compound NameN-[N'-[(4-aminophenyl)methyl]carbamimidoyl]-1H-indole-3-carboxamide;hydrochloride
PubChem CID70216929
Molecular FormulaC17H18ClN5O
Molecular Weight343.82 g/mol
Exact Mass343.12
IUPAC NameN-[N'-[(4-aminophenyl)methyl]carbamimidoyl]-1H-indole-3-carboxamide;hydrochloride
SMILESCl.N/C(=N\Cc1ccc(N)cc1)NC(=O)c1c[nH]c2ccccc12
InChIInChI=1S/C17H17N5O.ClH/c18-12-7-5-11(6-8-12)9-21-17(19)22-16(23)14-10-20-15-4-2-1-3-13(14)15;/h1-8,10,20H,9,18H2,(H3,19,21,22,23);1H
InChIKeyLXHYINUPNQUQEB-UHFFFAOYSA-N
XLogP2.42
TPSA109.29 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.82
LogP ≤ 52.42
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'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'-[(4-aminophenyl)methyl]carbamimidoyl]-1H-indole-3-carboxamide;hydrochloride?
The IUPAC name of N-[N'-[(4-aminophenyl)methyl]carbamimidoyl]-1H-indole-3-carboxamide;hydrochloride (CID 70216929) is N-[N'-[(4-aminophenyl)methyl]carbamimidoyl]-1H-indole-3-carboxamide;hydrochloride.
What is the SMILES notation for N-[N'-[(4-aminophenyl)methyl]carbamimidoyl]-1H-indole-3-carboxamide;hydrochloride?
The canonical SMILES for N-[N'-[(4-aminophenyl)methyl]carbamimidoyl]-1H-indole-3-carboxamide;hydrochloride is Cl.N/C(=N\Cc1ccc(N)cc1)NC(=O)c1c[nH]c2ccccc12.
What is the InChIKey of N-[N'-[(4-aminophenyl)methyl]carbamimidoyl]-1H-indole-3-carboxamide;hydrochloride?
The InChIKey is LXHYINUPNQUQEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N5O.ClH/c18-12-7-5-11(6-8-12)9-21-17(19)22-16(23)14-10-20-15-4-2-1-3-13(14)15;/h1-8,10,20H,9,18H2,(H3,19,21,22,23);1H.
What are the key properties of N-[N'-[(4-aminophenyl)methyl]carbamimidoyl]-1H-indole-3-carboxamide;hydrochloride?
N-[N'-[(4-aminophenyl)methyl]carbamimidoyl]-1H-indole-3-carboxamide;hydrochloride has a molecular weight of 343.82 g/mol, XLogP of 2.42, 3 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[N'-[(4-aminophenyl)methyl]carbamimidoyl]-1H-indole-3-carboxamide;hydrochloride is sourced from PubChem (CID 70216929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).