2-[[N-[2-(1H-indol-3-yl)ethyl]-N'-methylcarbamimidoyl]amino]-N-pyridin-3-ylacetamide;hydroiodide

C19H23IN6O — CID 110996258

IUPAC2-[[N-[2-(1H-indol-3-yl)ethyl]-N'-methylcarbamimidoyl]amino]-N-pyridin-3-ylacetamide;hydroiodide
SMILESC/N=C(/NCCc1c[nH]c2ccccc12)NCC(=O)Nc1cccnc1.I
InChIInChI=1S/C19H22N6O.HI/c1-20-19(24-13-18(26)25-15-5-4-9-21-12-15)22-10-8-14-11-23-17-7-3-2-6-16(14)17;/h2-7,9,11-12,23H,8,10,13H2,1H3,(H,25,26)(H2,20,22,24);1H
InChIKeyIWCWSHBXVKIKFG-UHFFFAOYSA-N
MW478.34 g/mol
LogP2.53
Rot. Bonds6

About 2-[[N-[2-(1H-indol-3-yl)ethyl]-N'-methylcarbamimidoyl]amino]-N-pyridin-3-ylacetamide;hydroiodide

2-[[N-[2-(1H-indol-3-yl)ethyl]-N'-methylcarbamimidoyl]amino]-N-pyridin-3-ylacetamide;hydroiodide (PubChem CID 110996258) has the molecular formula C19H23IN6O and a molecular weight of 478.34 g/mol. Its IUPAC name is 2-[[N-[2-(1H-indol-3-yl)ethyl]-N'-methylcarbamimidoyl]amino]-N-pyridin-3-ylacetamide;hydroiodide.

Molecular Properties

Compound Name2-[[N-[2-(1H-indol-3-yl)ethyl]-N'-methylcarbamimidoyl]amino]-N-pyridin-3-ylacetamide;hydroiodide
PubChem CID110996258
Molecular FormulaC19H23IN6O
Molecular Weight478.34 g/mol
Exact Mass478.10
IUPAC Name2-[[N-[2-(1H-indol-3-yl)ethyl]-N'-methylcarbamimidoyl]amino]-N-pyridin-3-ylacetamide;hydroiodide
SMILESC/N=C(/NCCc1c[nH]c2ccccc12)NCC(=O)Nc1cccnc1.I
InChIInChI=1S/C19H22N6O.HI/c1-20-19(24-13-18(26)25-15-5-4-9-21-12-15)22-10-8-14-11-23-17-7-3-2-6-16(14)17;/h2-7,9,11-12,23H,8,10,13H2,1H3,(H,25,26)(H2,20,22,24);1H
InChIKeyIWCWSHBXVKIKFG-UHFFFAOYSA-N
XLogP2.53
TPSA94.20 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.34
LogP ≤ 52.53
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

N-[2-[[N-[2-(1H-indol-3-yl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]pyridine-3-carboxamide;hydroiodide
CID 110995562
N-[3-[[[N-[2-(1H-indol-3-yl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]butanamide;hydroiodide
CID 110996002
1-(2-bromoprop-2-enyl)-3-[2-(1H-indol-3-yl)ethyl]-2-methylguanidine;hydroiodide
CID 119116749
N-[3-[[[N-[2-(1H-indol-3-yl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]-3-methylbutanamide;hydroiodide
CID 110997536
2-[[N'-methyl-N-(5-methylhexyl)carbamimidoyl]amino]-N-pyridin-3-ylacetamide;hydroiodide
CID 111579904
2-[[N-[2-(3,4-dimethoxyphenyl)ethyl]-N'-methylcarbamimidoyl]amino]-N-pyridin-3-ylacetamide;hydroiodide
CID 111214680
1-[2-(1H-indol-3-yl)ethyl]-3-(2-methoxyethyl)-2-methylguanidine;hydroiodide
CID 75535407
2-[[ethylamino-[2-(6-fluoro-1H-indol-3-yl)ethylamino]methylidene]amino]-N-pyridin-3-ylacetamide
CID 111889163
4-[[[N-[2-(1H-indol-3-yl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide
CID 110996403
1-[2-(1H-indol-3-yl)ethyl]-2-methyl-3-[3-(4-methylpyrazol-1-yl)propyl]guanidine;hydroiodide
CID 110996166
2-[[N'-methyl-N-(pyridin-2-ylmethyl)carbamimidoyl]amino]-N-pyridin-3-ylacetamide
CID 110969344
2-[[N-[3-(4-fluorophenyl)sulfanylpropyl]-N'-methylcarbamimidoyl]amino]-N-pyridin-3-ylacetamide;hydroiodide
CID 111311367

Frequently Asked Questions

What is the IUPAC name of 2-[[N-[2-(1H-indol-3-yl)ethyl]-N'-methylcarbamimidoyl]amino]-N-pyridin-3-ylacetamide;hydroiodide?
The IUPAC name of 2-[[N-[2-(1H-indol-3-yl)ethyl]-N'-methylcarbamimidoyl]amino]-N-pyridin-3-ylacetamide;hydroiodide (CID 110996258) is 2-[[N-[2-(1H-indol-3-yl)ethyl]-N'-methylcarbamimidoyl]amino]-N-pyridin-3-ylacetamide;hydroiodide.
What is the SMILES notation for 2-[[N-[2-(1H-indol-3-yl)ethyl]-N'-methylcarbamimidoyl]amino]-N-pyridin-3-ylacetamide;hydroiodide?
The canonical SMILES for 2-[[N-[2-(1H-indol-3-yl)ethyl]-N'-methylcarbamimidoyl]amino]-N-pyridin-3-ylacetamide;hydroiodide is C/N=C(/NCCc1c[nH]c2ccccc12)NCC(=O)Nc1cccnc1.I.
What is the InChIKey of 2-[[N-[2-(1H-indol-3-yl)ethyl]-N'-methylcarbamimidoyl]amino]-N-pyridin-3-ylacetamide;hydroiodide?
The InChIKey is IWCWSHBXVKIKFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N6O.HI/c1-20-19(24-13-18(26)25-15-5-4-9-21-12-15)22-10-8-14-11-23-17-7-3-2-6-16(14)17;/h2-7,9,11-12,23H,8,10,13H2,1H3,(H,25,26)(H2,20,22,24);1H.
What are the key properties of 2-[[N-[2-(1H-indol-3-yl)ethyl]-N'-methylcarbamimidoyl]amino]-N-pyridin-3-ylacetamide;hydroiodide?
2-[[N-[2-(1H-indol-3-yl)ethyl]-N'-methylcarbamimidoyl]amino]-N-pyridin-3-ylacetamide;hydroiodide has a molecular weight of 478.34 g/mol, XLogP of 2.53, 6 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[N-[2-(1H-indol-3-yl)ethyl]-N'-methylcarbamimidoyl]amino]-N-pyridin-3-ylacetamide;hydroiodide is sourced from PubChem (CID 110996258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).