4-[6-(4-carbamimidoylphenyl)-1H-indol-2-yl]pyridine-2-carboximidamide;trihydrochloride

C21H21Cl3N6 — CID 53358800

IUPAC4-[6-(4-carbamimidoylphenyl)-1H-indol-2-yl]pyridine-2-carboximidamide;trihydrochloride
SMILESCl.Cl.Cl.[H]/N=C(\N)c1ccc(-c2ccc3cc(-c4ccnc(/C(N)=N/[H])c4)[nH]c3c2)cc1
InChIInChI=1S/C21H18N6.3ClH/c22-20(23)13-3-1-12(2-4-13)14-5-6-15-10-18(27-17(15)9-14)16-7-8-26-19(11-16)21(24)25;;;/h1-11,27H,(H3,22,23)(H3,24,25);3*1H
InChIKeyNTTAMXXARWEMOA-UHFFFAOYSA-N
MW463.80 g/mol
LogP4.73
Rot. Bonds4

About 4-[6-(4-carbamimidoylphenyl)-1H-indol-2-yl]pyridine-2-carboximidamide;trihydrochloride

4-[6-(4-carbamimidoylphenyl)-1H-indol-2-yl]pyridine-2-carboximidamide;trihydrochloride (PubChem CID 53358800) has the molecular formula C21H21Cl3N6 and a molecular weight of 463.80 g/mol. Its IUPAC name is 4-[6-(4-carbamimidoylphenyl)-1H-indol-2-yl]pyridine-2-carboximidamide;trihydrochloride.

Molecular Properties

Compound Name4-[6-(4-carbamimidoylphenyl)-1H-indol-2-yl]pyridine-2-carboximidamide;trihydrochloride
PubChem CID53358800
Molecular FormulaC21H21Cl3N6
Molecular Weight463.80 g/mol
Exact Mass462.09
IUPAC Name4-[6-(4-carbamimidoylphenyl)-1H-indol-2-yl]pyridine-2-carboximidamide;trihydrochloride
SMILESCl.Cl.Cl.[H]/N=C(\N)c1ccc(-c2ccc3cc(-c4ccnc(/C(N)=N/[H])c4)[nH]c3c2)cc1
InChIInChI=1S/C21H18N6.3ClH/c22-20(23)13-3-1-12(2-4-13)14-5-6-15-10-18(27-17(15)9-14)16-7-8-26-19(11-16)21(24)25;;;/h1-11,27H,(H3,22,23)(H3,24,25);3*1H
InChIKeyNTTAMXXARWEMOA-UHFFFAOYSA-N
XLogP4.73
TPSA128.42 Ų
H-Bond Donors5
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.80
LogP ≤ 54.73
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-(4-carbamimidoylphenyl)-1H-indole-6-carboximidamide;hydrate;dihydrochloride
CID 18676829
4-(2-carbamimidoyl-4-pyridinyl)pyridine-2-carboximidamide;dihydrochloride
CID 19988643
4-[6-(diaminomethyl)-1H-indol-2-yl]benzenecarboximidamide
CID 118200511
2-[4-(aminomethyl)phenyl]-1H-indole-6-carboximidamide
CID 155294731
2-[4-(4-ethanimidoylphenyl)phenyl]-1H-indole-5-carboximidamide
CID 165097178
2-(3-carbamimidoylphenyl)-1H-indole-5-carboximidamide
CID 3010563
[amino-[4-[6-[amino(azaniumylidene)methyl]-1H-indol-2-yl]phenyl]methylidene]azanium dichloride
CID 172946437
5-[6-(1,4,5,6-tetrahydropyrimidin-2-yl)-1H-indol-2-yl]-1-benzofuran-2-carboximidamide
CID 89496042
4-methanimidoylpyridine-2-carboximidamide
CID 57062712
2-[4-(4-carbamimidoylphenyl)phenyl]-3H-benzimidazole-5-carboximidamide
CID 5327049
7-[3-(4-carbamimidoylphenyl)phenyl]naphthalene-2-carboximidamide
CID 164611720
4-prop-1-enylpyridine-2-carboximidamide;hydrochloride
CID 168731037

Frequently Asked Questions

What is the IUPAC name of 4-[6-(4-carbamimidoylphenyl)-1H-indol-2-yl]pyridine-2-carboximidamide;trihydrochloride?
The IUPAC name of 4-[6-(4-carbamimidoylphenyl)-1H-indol-2-yl]pyridine-2-carboximidamide;trihydrochloride (CID 53358800) is 4-[6-(4-carbamimidoylphenyl)-1H-indol-2-yl]pyridine-2-carboximidamide;trihydrochloride.
What is the SMILES notation for 4-[6-(4-carbamimidoylphenyl)-1H-indol-2-yl]pyridine-2-carboximidamide;trihydrochloride?
The canonical SMILES for 4-[6-(4-carbamimidoylphenyl)-1H-indol-2-yl]pyridine-2-carboximidamide;trihydrochloride is Cl.Cl.Cl.[H]/N=C(\N)c1ccc(-c2ccc3cc(-c4ccnc(/C(N)=N/[H])c4)[nH]c3c2)cc1.
What is the InChIKey of 4-[6-(4-carbamimidoylphenyl)-1H-indol-2-yl]pyridine-2-carboximidamide;trihydrochloride?
The InChIKey is NTTAMXXARWEMOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N6.3ClH/c22-20(23)13-3-1-12(2-4-13)14-5-6-15-10-18(27-17(15)9-14)16-7-8-26-19(11-16)21(24)25;;;/h1-11,27H,(H3,22,23)(H3,24,25);3*1H.
What are the key properties of 4-[6-(4-carbamimidoylphenyl)-1H-indol-2-yl]pyridine-2-carboximidamide;trihydrochloride?
4-[6-(4-carbamimidoylphenyl)-1H-indol-2-yl]pyridine-2-carboximidamide;trihydrochloride has a molecular weight of 463.80 g/mol, XLogP of 4.73, 4 rotatable bonds, 5 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-(4-carbamimidoylphenyl)-1H-indol-2-yl]pyridine-2-carboximidamide;trihydrochloride is sourced from PubChem (CID 53358800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).