7-[5-(1-ethanimidoylpiperidin-4-yl)oxy-1H-indol-2-yl]naphthalene-2-carboximidamide;trihydrochloride

C26H30Cl3N5O — CID 11671033

IUPAC7-[5-(1-ethanimidoylpiperidin-4-yl)oxy-1H-indol-2-yl]naphthalene-2-carboximidamide;trihydrochloride
SMILESCl.Cl.Cl.[H]/N=C(\N)c1ccc2ccc(-c3cc4cc(OC5CCN(/C(C)=N/[H])CC5)ccc4[nH]3)cc2c1
InChIInChI=1S/C26H27N5O.3ClH/c1-16(27)31-10-8-22(9-11-31)32-23-6-7-24-21(14-23)15-25(30-24)18-4-2-17-3-5-19(26(28)29)13-20(17)12-18;;;/h2-7,12-15,22,27,30H,8-11H2,1H3,(H3,28,29);3*1H/b27-16+;;;
InChIKeyBGXRTRAUCFVVRM-ZTKINLLUSA-N
MW534.92 g/mol
LogP6.38
Rot. Bonds4

About 7-[5-(1-ethanimidoylpiperidin-4-yl)oxy-1H-indol-2-yl]naphthalene-2-carboximidamide;trihydrochloride

7-[5-(1-ethanimidoylpiperidin-4-yl)oxy-1H-indol-2-yl]naphthalene-2-carboximidamide;trihydrochloride (PubChem CID 11671033) has the molecular formula C26H30Cl3N5O and a molecular weight of 534.92 g/mol. Its IUPAC name is 7-[5-(1-ethanimidoylpiperidin-4-yl)oxy-1H-indol-2-yl]naphthalene-2-carboximidamide;trihydrochloride.

Molecular Properties

Compound Name7-[5-(1-ethanimidoylpiperidin-4-yl)oxy-1H-indol-2-yl]naphthalene-2-carboximidamide;trihydrochloride
PubChem CID11671033
Molecular FormulaC26H30Cl3N5O
Molecular Weight534.92 g/mol
Exact Mass533.15
IUPAC Name7-[5-(1-ethanimidoylpiperidin-4-yl)oxy-1H-indol-2-yl]naphthalene-2-carboximidamide;trihydrochloride
SMILESCl.Cl.Cl.[H]/N=C(\N)c1ccc2ccc(-c3cc4cc(OC5CCN(/C(C)=N/[H])CC5)ccc4[nH]3)cc2c1
InChIInChI=1S/C26H27N5O.3ClH/c1-16(27)31-10-8-22(9-11-31)32-23-6-7-24-21(14-23)15-25(30-24)18-4-2-17-3-5-19(26(28)29)13-20(17)12-18;;;/h2-7,12-15,22,27,30H,8-11H2,1H3,(H3,28,29);3*1H/b27-16+;;;
InChIKeyBGXRTRAUCFVVRM-ZTKINLLUSA-N
XLogP6.38
TPSA101.98 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.92
LogP ≤ 56.38
H-Bond Donors ≤ 54
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-[N-(7-carbamimidoylnaphthalene-2-carbonyl)-4-(1-ethanimidoylpiperidin-4-yl)oxyanilino]acetic acid
CID 139881441
3-[N-(7-carbamimidoylnaphthalene-2-carbonyl)-4-(1-ethanimidoylpiperidin-4-yl)oxyanilino]propanoic acid;dihydrochloride
CID 139881447
7-[[6-(1-ethanimidoylpiperidin-4-yl)oxy-2-propan-2-ylbenzimidazol-1-yl]methyl]naphthalene-2-carboximidamide
CID 10345176
2-[4-(4-ethanimidoylphenyl)phenyl]-1H-indole-5-carboximidamide
CID 165097178
2-[(7-carbamimidoylnaphthalene-2-carbonyl)-[4-(1-ethanimidoylpiperidin-4-yl)oxyphenyl]sulfamoyl]acetic acid
CID 67597449
2-(3-carbamimidoylphenyl)-1H-indole-5-carboximidamide
CID 3010563
7-[[4-(1-ethanimidoylpiperidin-4-yl)oxy-N-ethylsulfonylanilino]methyl]naphthalene-2-carboximidamide
CID 15392280
7-[2-[4-(1-ethanimidoylpyrrolidin-3-yl)oxyphenyl]propyl]naphthalene-2-carboximidamide
CID 22944153
2-[2-[4-[(3S)-1-ethanimidoylpyrrolidin-3-yl]oxyphenyl]ethyl]-1-benzofuran-5-carboximidamide;dihydrochloride
CID 45263195
7-[[[4-(1-ethanimidoylpiperidin-4-yl)oxyphenyl]sulfamoyl-methylsulfonylamino]methyl]naphthalene-2-carboximidamide
CID 67597865
(2S)-3-(7-carbamimidoylnaphthalen-2-yl)-2-[4-(1-ethanimidoylpyrrolidin-3-yl)oxyphenyl]propanoic acid;pentahydrate;hydrochloride
CID 162304582
[4-[(3S)-1-ethanimidoylpyrrolidin-3-yl]oxyphenyl] 3-(7-carbamimidoylnaphthalen-2-yl)propanoate
CID 67593451

Frequently Asked Questions

What is the IUPAC name of 7-[5-(1-ethanimidoylpiperidin-4-yl)oxy-1H-indol-2-yl]naphthalene-2-carboximidamide;trihydrochloride?
The IUPAC name of 7-[5-(1-ethanimidoylpiperidin-4-yl)oxy-1H-indol-2-yl]naphthalene-2-carboximidamide;trihydrochloride (CID 11671033) is 7-[5-(1-ethanimidoylpiperidin-4-yl)oxy-1H-indol-2-yl]naphthalene-2-carboximidamide;trihydrochloride.
What is the SMILES notation for 7-[5-(1-ethanimidoylpiperidin-4-yl)oxy-1H-indol-2-yl]naphthalene-2-carboximidamide;trihydrochloride?
The canonical SMILES for 7-[5-(1-ethanimidoylpiperidin-4-yl)oxy-1H-indol-2-yl]naphthalene-2-carboximidamide;trihydrochloride is Cl.Cl.Cl.[H]/N=C(\N)c1ccc2ccc(-c3cc4cc(OC5CCN(/C(C)=N/[H])CC5)ccc4[nH]3)cc2c1.
What is the InChIKey of 7-[5-(1-ethanimidoylpiperidin-4-yl)oxy-1H-indol-2-yl]naphthalene-2-carboximidamide;trihydrochloride?
The InChIKey is BGXRTRAUCFVVRM-ZTKINLLUSA-N. The full InChI is InChI=1S/C26H27N5O.3ClH/c1-16(27)31-10-8-22(9-11-31)32-23-6-7-24-21(14-23)15-25(30-24)18-4-2-17-3-5-19(26(28)29)13-20(17)12-18;;;/h2-7,12-15,22,27,30H,8-11H2,1H3,(H3,28,29);3*1H/b27-16+;;;.
What are the key properties of 7-[5-(1-ethanimidoylpiperidin-4-yl)oxy-1H-indol-2-yl]naphthalene-2-carboximidamide;trihydrochloride?
7-[5-(1-ethanimidoylpiperidin-4-yl)oxy-1H-indol-2-yl]naphthalene-2-carboximidamide;trihydrochloride has a molecular weight of 534.92 g/mol, XLogP of 6.38, 4 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[5-(1-ethanimidoylpiperidin-4-yl)oxy-1H-indol-2-yl]naphthalene-2-carboximidamide;trihydrochloride is sourced from PubChem (CID 11671033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).