1-ethyl-2-(1H-indol-2-ylmethyl)-3-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide

C17H23IN6 — CID 111954576

IUPAC1-ethyl-2-(1H-indol-2-ylmethyl)-3-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1cc2ccccc2[nH]1)NCc1ccnn1C.I
InChIInChI=1S/C17H22N6.HI/c1-3-18-17(20-12-15-8-9-21-23(15)2)19-11-14-10-13-6-4-5-7-16(13)22-14;/h4-10,22H,3,11-12H2,1-2H3,(H2,18,19,20);1H
InChIKeyINJJLHQPPDCEQT-UHFFFAOYSA-N
MW438.32 g/mol
LogP2.77
Rot. Bonds5

About 1-ethyl-2-(1H-indol-2-ylmethyl)-3-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide

1-ethyl-2-(1H-indol-2-ylmethyl)-3-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide (PubChem CID 111954576) has the molecular formula C17H23IN6 and a molecular weight of 438.32 g/mol. Its IUPAC name is 1-ethyl-2-(1H-indol-2-ylmethyl)-3-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-2-(1H-indol-2-ylmethyl)-3-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide
PubChem CID111954576
Molecular FormulaC17H23IN6
Molecular Weight438.32 g/mol
Exact Mass438.10
IUPAC Name1-ethyl-2-(1H-indol-2-ylmethyl)-3-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1cc2ccccc2[nH]1)NCc1ccnn1C.I
InChIInChI=1S/C17H22N6.HI/c1-3-18-17(20-12-15-8-9-21-23(15)2)19-11-14-10-13-6-4-5-7-16(13)22-14;/h4-10,22H,3,11-12H2,1-2H3,(H2,18,19,20);1H
InChIKeyINJJLHQPPDCEQT-UHFFFAOYSA-N
XLogP2.77
TPSA70.03 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.32
LogP ≤ 52.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

2-benzyl-1-ethyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide
CID 110953727
1-ethyl-2,3-bis[(2-methylpyrazol-3-yl)methyl]guanidine
CID 111953417
1-ethyl-2-(1H-indol-2-ylmethyl)-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide
CID 111014196
2-[(2-chlorophenyl)methyl]-1-ethyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine
CID 111173902
1-ethyl-2-(1H-indol-2-ylmethyl)-3-propan-2-ylguanidine
CID 111126946
1-ethyl-3-[(2-methylpyrazol-3-yl)methyl]-2-[(6-methyl-2-pyridinyl)methyl]guanidine
CID 111955259
1-ethyl-2-(1H-indol-2-ylmethyl)-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 109473466
2-(2,3-dihydro-1H-inden-5-ylmethyl)-1-ethyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide
CID 111954658
1-ethyl-3-(1H-indol-2-ylmethyl)-2-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine
CID 111375049
2-[[N-ethyl-N'-(1H-indol-2-ylmethyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 111365316
1-ethyl-2-(1H-indol-2-ylmethyl)-3-(1-phenylethyl)guanidine;hydroiodide
CID 110948477
N-tert-butyl-2-[[N-ethyl-N'-(1H-indol-2-ylmethyl)carbamimidoyl]amino]acetamide;hydroiodide
CID 111384718

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-(1H-indol-2-ylmethyl)-3-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-2-(1H-indol-2-ylmethyl)-3-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide (CID 111954576) is 1-ethyl-2-(1H-indol-2-ylmethyl)-3-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-2-(1H-indol-2-ylmethyl)-3-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-2-(1H-indol-2-ylmethyl)-3-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide is CCN/C(=N\Cc1cc2ccccc2[nH]1)NCc1ccnn1C.I.
What is the InChIKey of 1-ethyl-2-(1H-indol-2-ylmethyl)-3-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide?
The InChIKey is INJJLHQPPDCEQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N6.HI/c1-3-18-17(20-12-15-8-9-21-23(15)2)19-11-14-10-13-6-4-5-7-16(13)22-14;/h4-10,22H,3,11-12H2,1-2H3,(H2,18,19,20);1H.
What are the key properties of 1-ethyl-2-(1H-indol-2-ylmethyl)-3-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide?
1-ethyl-2-(1H-indol-2-ylmethyl)-3-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide has a molecular weight of 438.32 g/mol, XLogP of 2.77, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-(1H-indol-2-ylmethyl)-3-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111954576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).