2-[2-(5-carbamimidoyl-1-benzofuran-2-yl)ethyl]-1H-indole-6-carboximidamide;hydrochloride

C20H20ClN5O — CID 54601643

IUPAC2-[2-(5-carbamimidoyl-1-benzofuran-2-yl)ethyl]-1H-indole-6-carboximidamide;hydrochloride
SMILESCl.[H]/N=C(\N)c1ccc2oc(CCc3cc4ccc(/C(N)=N/[H])cc4[nH]3)cc2c1
InChIInChI=1S/C20H19N5O.ClH/c21-19(22)12-3-6-18-14(7-12)9-16(26-18)5-4-15-8-11-1-2-13(20(23)24)10-17(11)25-15;/h1-3,6-10,25H,4-5H2,(H3,21,22)(H3,23,24);1H
InChIKeyTXPFOJZQZYYPME-UHFFFAOYSA-N
MW381.87 g/mol
LogP3.69
Rot. Bonds5

About 2-[2-(5-carbamimidoyl-1-benzofuran-2-yl)ethyl]-1H-indole-6-carboximidamide;hydrochloride

2-[2-(5-carbamimidoyl-1-benzofuran-2-yl)ethyl]-1H-indole-6-carboximidamide;hydrochloride (PubChem CID 54601643) has the molecular formula C20H20ClN5O and a molecular weight of 381.87 g/mol. Its IUPAC name is 2-[2-(5-carbamimidoyl-1-benzofuran-2-yl)ethyl]-1H-indole-6-carboximidamide;hydrochloride.

Molecular Properties

Compound Name2-[2-(5-carbamimidoyl-1-benzofuran-2-yl)ethyl]-1H-indole-6-carboximidamide;hydrochloride
PubChem CID54601643
Molecular FormulaC20H20ClN5O
Molecular Weight381.87 g/mol
Exact Mass381.14
IUPAC Name2-[2-(5-carbamimidoyl-1-benzofuran-2-yl)ethyl]-1H-indole-6-carboximidamide;hydrochloride
SMILESCl.[H]/N=C(\N)c1ccc2oc(CCc3cc4ccc(/C(N)=N/[H])cc4[nH]3)cc2c1
InChIInChI=1S/C20H19N5O.ClH/c21-19(22)12-3-6-18-14(7-12)9-16(26-18)5-4-15-8-11-1-2-13(20(23)24)10-17(11)25-15;/h1-3,6-10,25H,4-5H2,(H3,21,22)(H3,23,24);1H
InChIKeyTXPFOJZQZYYPME-UHFFFAOYSA-N
XLogP3.69
TPSA128.67 Ų
H-Bond Donors5
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.87
LogP ≤ 53.69
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 103

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-[10-(5-carbamimidoyl-1-benzofuran-2-yl)decyl]-1-benzofuran-5-carboximidamide;dihydrochloride
CID 23655931
2-(5-carbamimidoyl-1-benzofuran-2-yl)-3-(5-carbamimidoyl-1H-indol-2-yl)propanoic acid
CID 139605230
2-(4-carbamimidoylphenyl)-1H-indole-6-carboximidamide;hydrate;dihydrochloride
CID 18676829
2-(5-carbamimidoyl-1-benzofuran-2-yl)-3-(6-carbamimidoyl-1-benzofuran-2-yl)propanoic acid;dihydrochloride
CID 139605241
2-[2-[4-[(3S)-1-ethanimidoylpyrrolidin-3-yl]oxyphenyl]ethyl]-1-benzofuran-5-carboximidamide;dihydrochloride
CID 45263195
2-[2-[6-(N'-propan-2-ylcarbamimidoyl)-1-benzofuran-2-yl]ethyl]-1-benzofuran-6-carboximidamide;dihydrochloride
CID 69285026
2-[[5-(N'-propan-2-ylcarbamimidoyl)-1-benzofuran-2-yl]methyl]-1-benzofuran-5-carboximidamide;dihydrochloride
CID 69285029
2-[4-(aminomethyl)phenyl]-1H-indole-6-carboximidamide
CID 155294731
N'-hydroxy-2-[2-[5-(N'-hydroxycarbamimidoyl)-1-benzofuran-2-yl]ethyl]-1-benzofuran-5-carboximidamide
CID 86055734
ethyl 5-carbamimidoyl-1-benzofuran-2-carboxylate;hydrochloride
CID 18919516
2-(5-carbamimidoyl-1-benzofuran-2-yl)-3-[4-[(3S)-pyrrolidin-3-yl]oxyphenyl]propanoic acid;dihydrochloride
CID 70072969
7-carbamimidoyl-2-oxo-1H-quinoline-3-carboxylic acid
CID 176988875

Frequently Asked Questions

What is the IUPAC name of 2-[2-(5-carbamimidoyl-1-benzofuran-2-yl)ethyl]-1H-indole-6-carboximidamide;hydrochloride?
The IUPAC name of 2-[2-(5-carbamimidoyl-1-benzofuran-2-yl)ethyl]-1H-indole-6-carboximidamide;hydrochloride (CID 54601643) is 2-[2-(5-carbamimidoyl-1-benzofuran-2-yl)ethyl]-1H-indole-6-carboximidamide;hydrochloride.
What is the SMILES notation for 2-[2-(5-carbamimidoyl-1-benzofuran-2-yl)ethyl]-1H-indole-6-carboximidamide;hydrochloride?
The canonical SMILES for 2-[2-(5-carbamimidoyl-1-benzofuran-2-yl)ethyl]-1H-indole-6-carboximidamide;hydrochloride is Cl.[H]/N=C(\N)c1ccc2oc(CCc3cc4ccc(/C(N)=N/[H])cc4[nH]3)cc2c1.
What is the InChIKey of 2-[2-(5-carbamimidoyl-1-benzofuran-2-yl)ethyl]-1H-indole-6-carboximidamide;hydrochloride?
The InChIKey is TXPFOJZQZYYPME-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N5O.ClH/c21-19(22)12-3-6-18-14(7-12)9-16(26-18)5-4-15-8-11-1-2-13(20(23)24)10-17(11)25-15;/h1-3,6-10,25H,4-5H2,(H3,21,22)(H3,23,24);1H.
What are the key properties of 2-[2-(5-carbamimidoyl-1-benzofuran-2-yl)ethyl]-1H-indole-6-carboximidamide;hydrochloride?
2-[2-(5-carbamimidoyl-1-benzofuran-2-yl)ethyl]-1H-indole-6-carboximidamide;hydrochloride has a molecular weight of 381.87 g/mol, XLogP of 3.69, 5 rotatable bonds, 5 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(5-carbamimidoyl-1-benzofuran-2-yl)ethyl]-1H-indole-6-carboximidamide;hydrochloride is sourced from PubChem (CID 54601643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).