N-[(2-hydroxy-1H-[1]benzofuro[3,2-f]indol-3-yl)imino]pyridin-1-ium-1-carboxamide;hydrochloride

C20H14ClN4O3+ — CID 137221781

IUPACN-[(2-hydroxy-1H-[1]benzofuro[3,2-f]indol-3-yl)imino]pyridin-1-ium-1-carboxamide;hydrochloride
SMILESCl.O=C(/N=N/c1c(O)[nH]c2cc3oc4ccccc4c3cc12)[n+]1ccccc1
InChIInChI=1S/C20H12N4O3.ClH/c25-19-18(22-23-20(26)24-8-4-1-5-9-24)14-10-13-12-6-2-3-7-16(12)27-17(13)11-15(14)21-19;/h1-11H,(H-,21,22,23,25,26);1H/p+1
InChIKeyOUMDIMKBRPMBLI-UHFFFAOYSA-O
MW393.81 g/mol
LogP5.23
Rot. Bonds1

About N-[(2-hydroxy-1H-[1]benzofuro[3,2-f]indol-3-yl)imino]pyridin-1-ium-1-carboxamide;hydrochloride

N-[(2-hydroxy-1H-[1]benzofuro[3,2-f]indol-3-yl)imino]pyridin-1-ium-1-carboxamide;hydrochloride (PubChem CID 137221781) has the molecular formula C20H14ClN4O3+ and a molecular weight of 393.81 g/mol. Its IUPAC name is N-[(2-hydroxy-1H-[1]benzofuro[3,2-f]indol-3-yl)imino]pyridin-1-ium-1-carboxamide;hydrochloride.

Molecular Properties

Compound NameN-[(2-hydroxy-1H-[1]benzofuro[3,2-f]indol-3-yl)imino]pyridin-1-ium-1-carboxamide;hydrochloride
PubChem CID137221781
Molecular FormulaC20H14ClN4O3+
Molecular Weight393.81 g/mol
Exact Mass393.07
IUPAC NameN-[(2-hydroxy-1H-[1]benzofuro[3,2-f]indol-3-yl)imino]pyridin-1-ium-1-carboxamide;hydrochloride
SMILESCl.O=C(/N=N/c1c(O)[nH]c2cc3oc4ccccc4c3cc12)[n+]1ccccc1
InChIInChI=1S/C20H12N4O3.ClH/c25-19-18(22-23-20(26)24-8-4-1-5-9-24)14-10-13-12-6-2-3-7-16(12)27-17(13)11-15(14)21-19;/h1-11H,(H-,21,22,23,25,26);1H/p+1
InChIKeyOUMDIMKBRPMBLI-UHFFFAOYSA-O
XLogP5.23
TPSA94.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.81
LogP ≤ 55.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'acyl_het_A(9)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

(2-hydroxy-3H-[1]benzofuro[3,2-e]indol-1-yl)iminothiourea
CID 920093
S-(1,3-benzoxazol-2-yl) N-[(2-hydroxy-1H-indol-3-yl)imino]carbamothioate
CID 135619775
N-[(6-fluoro-2-hydroxy-1H-indol-3-yl)imino]acetamide
CID 135836811
N-[(2-hydroxy-1H-indol-3-yl)imino]cyclopropanecarboxamide
CID 922351
4-fluoro-N-[(6-fluoro-2-hydroxy-1H-indol-3-yl)imino]benzamide
CID 135836764
(2-hydroxydibenzofuran-3-yl) hydrogen carbonate
CID 70402256
N-[(5-fluoro-2-hydroxy-1H-indol-3-yl)imino]-2-(4-fluorophenyl)quinoline-4-carboxamide
CID 135758933
N-[(2-hydroxy-1H-indol-3-yl)imino]-9-methyl-2,5-dioxopyrano[3,2-c]chromene-3-carboxamide
CID 135427987
10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4,6,8,11,14,16,18-nonaene;ethane
CID 154692122
N-[(2-hydroxy-5-nitro-1H-indol-3-yl)imino]naphthalene-1-carboxamide
CID 135647538
2-[4-[2-[(2-hydroxy-1H-indol-3-yl)diazenyl]-2-oxoacetyl]piperazin-1-yl]-N-[(2-hydroxy-1H-indol-3-yl)imino]-2-oxoacetamide
CID 137274442
1-(10,14-dioxapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4(9),5,7,12,15,17,19-nonaen-6-yl)ethanone
CID 170226916

Frequently Asked Questions

What is the IUPAC name of N-[(2-hydroxy-1H-[1]benzofuro[3,2-f]indol-3-yl)imino]pyridin-1-ium-1-carboxamide;hydrochloride?
The IUPAC name of N-[(2-hydroxy-1H-[1]benzofuro[3,2-f]indol-3-yl)imino]pyridin-1-ium-1-carboxamide;hydrochloride (CID 137221781) is N-[(2-hydroxy-1H-[1]benzofuro[3,2-f]indol-3-yl)imino]pyridin-1-ium-1-carboxamide;hydrochloride.
What is the SMILES notation for N-[(2-hydroxy-1H-[1]benzofuro[3,2-f]indol-3-yl)imino]pyridin-1-ium-1-carboxamide;hydrochloride?
The canonical SMILES for N-[(2-hydroxy-1H-[1]benzofuro[3,2-f]indol-3-yl)imino]pyridin-1-ium-1-carboxamide;hydrochloride is Cl.O=C(/N=N/c1c(O)[nH]c2cc3oc4ccccc4c3cc12)[n+]1ccccc1.
What is the InChIKey of N-[(2-hydroxy-1H-[1]benzofuro[3,2-f]indol-3-yl)imino]pyridin-1-ium-1-carboxamide;hydrochloride?
The InChIKey is OUMDIMKBRPMBLI-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H12N4O3.ClH/c25-19-18(22-23-20(26)24-8-4-1-5-9-24)14-10-13-12-6-2-3-7-16(12)27-17(13)11-15(14)21-19;/h1-11H,(H-,21,22,23,25,26);1H/p+1.
What are the key properties of N-[(2-hydroxy-1H-[1]benzofuro[3,2-f]indol-3-yl)imino]pyridin-1-ium-1-carboxamide;hydrochloride?
N-[(2-hydroxy-1H-[1]benzofuro[3,2-f]indol-3-yl)imino]pyridin-1-ium-1-carboxamide;hydrochloride has a molecular weight of 393.81 g/mol, XLogP of 5.23, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-hydroxy-1H-[1]benzofuro[3,2-f]indol-3-yl)imino]pyridin-1-ium-1-carboxamide;hydrochloride is sourced from PubChem (CID 137221781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).