methyl 5-[[[C-(2,3-dihydroindol-1-yl)-N-methylcarbonimidoyl]amino]methyl]-2-methylfuran-3-carboxylate;hydroiodide

C18H22IN3O3 — CID 110984907

IUPACmethyl 5-[[[C-(2,3-dihydroindol-1-yl)-N-methylcarbonimidoyl]amino]methyl]-2-methylfuran-3-carboxylate;hydroiodide
SMILESC/N=C(\NCc1cc(C(=O)OC)c(C)o1)N1CCc2ccccc21.I
InChIInChI=1S/C18H21N3O3.HI/c1-12-15(17(22)23-3)10-14(24-12)11-20-18(19-2)21-9-8-13-6-4-5-7-16(13)21;/h4-7,10H,8-9,11H2,1-3H3,(H,19,20);1H
InChIKeyUCYZPYRDWWJDQN-UHFFFAOYSA-N
MW455.30 g/mol
LogP3.13
Rot. Bonds3

About methyl 5-[[[C-(2,3-dihydroindol-1-yl)-N-methylcarbonimidoyl]amino]methyl]-2-methylfuran-3-carboxylate;hydroiodide

methyl 5-[[[C-(2,3-dihydroindol-1-yl)-N-methylcarbonimidoyl]amino]methyl]-2-methylfuran-3-carboxylate;hydroiodide (PubChem CID 110984907) has the molecular formula C18H22IN3O3 and a molecular weight of 455.30 g/mol. Its IUPAC name is methyl 5-[[[C-(2,3-dihydroindol-1-yl)-N-methylcarbonimidoyl]amino]methyl]-2-methylfuran-3-carboxylate;hydroiodide.

Molecular Properties

Compound Namemethyl 5-[[[C-(2,3-dihydroindol-1-yl)-N-methylcarbonimidoyl]amino]methyl]-2-methylfuran-3-carboxylate;hydroiodide
PubChem CID110984907
Molecular FormulaC18H22IN3O3
Molecular Weight455.30 g/mol
Exact Mass455.07
IUPAC Namemethyl 5-[[[C-(2,3-dihydroindol-1-yl)-N-methylcarbonimidoyl]amino]methyl]-2-methylfuran-3-carboxylate;hydroiodide
SMILESC/N=C(\NCc1cc(C(=O)OC)c(C)o1)N1CCc2ccccc21.I
InChIInChI=1S/C18H21N3O3.HI/c1-12-15(17(22)23-3)10-14(24-12)11-20-18(19-2)21-9-8-13-6-4-5-7-16(13)21;/h4-7,10H,8-9,11H2,1-3H3,(H,19,20);1H
InChIKeyUCYZPYRDWWJDQN-UHFFFAOYSA-N
XLogP3.13
TPSA67.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.30
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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'}

Analyze methyl 5-[[[C-(2,3-dihydroindol-1-yl)-N-methylcarbonimidoyl]amino]methyl]-2-methylfuran-3-carboxylate;hydroiodide with MolForge

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Related Compounds

methyl 5-[[[C-(3,4-dihydro-1H-isoquinolin-2-yl)-N-methylcarbonimidoyl]amino]methyl]-2-methylfuran-3-carboxylate
CID 110947442
methyl 2-methyl-5-[[(N-methyl-C-pyrrolidin-1-ylcarbonimidoyl)amino]methyl]furan-3-carboxylate;hydroiodide
CID 119114419
2-[[C-(2,3-dihydroindol-1-yl)-N-methylcarbonimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 119116485
N-(furan-2-ylmethyl)-N'-methyl-2,3-dihydroindole-1-carboximidamide
CID 110984232
methyl 2-methyl-5-[[[N-methyl-C-(3-methylpiperidin-1-yl)carbonimidoyl]amino]methyl]furan-3-carboxylate;hydroiodide
CID 111144489
methyl 5-[[[3-(2,3-dihydroindol-1-ylsulfonyl)benzoyl]amino]methyl]-2-methylfuran-3-carboxylate
CID 55612592
methyl 5-[[[C-(1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindol-2-yl)-N-methylcarbonimidoyl]amino]methyl]-2-methylfuran-3-carboxylate;hydroiodide
CID 119144413
N-[(3,4-dimethoxyphenyl)methyl]-N'-methyl-2,3-dihydroindole-1-carboximidamide
CID 110984294
N-[3-[[[C-(2,3-dihydroindol-1-yl)-N-methylcarbonimidoyl]amino]methyl]phenyl]acetamide;hydroiodide
CID 110984827
N-(furan-3-ylmethyl)-N'-methyl-2,3-dihydroindole-1-carboximidamide
CID 119116402
N'-methyl-N-[(2-morpholin-4-ylphenyl)methyl]-2,3-dihydroindole-1-carboximidamide
CID 110983986
methyl 5-[[C-(2,3-dihydroindol-1-yl)-N-methylcarbonimidoyl]amino]pentanoate
CID 110983814

Frequently Asked Questions

What is the IUPAC name of methyl 5-[[[C-(2,3-dihydroindol-1-yl)-N-methylcarbonimidoyl]amino]methyl]-2-methylfuran-3-carboxylate;hydroiodide?
The IUPAC name of methyl 5-[[[C-(2,3-dihydroindol-1-yl)-N-methylcarbonimidoyl]amino]methyl]-2-methylfuran-3-carboxylate;hydroiodide (CID 110984907) is methyl 5-[[[C-(2,3-dihydroindol-1-yl)-N-methylcarbonimidoyl]amino]methyl]-2-methylfuran-3-carboxylate;hydroiodide.
What is the SMILES notation for methyl 5-[[[C-(2,3-dihydroindol-1-yl)-N-methylcarbonimidoyl]amino]methyl]-2-methylfuran-3-carboxylate;hydroiodide?
The canonical SMILES for methyl 5-[[[C-(2,3-dihydroindol-1-yl)-N-methylcarbonimidoyl]amino]methyl]-2-methylfuran-3-carboxylate;hydroiodide is C/N=C(\NCc1cc(C(=O)OC)c(C)o1)N1CCc2ccccc21.I.
What is the InChIKey of methyl 5-[[[C-(2,3-dihydroindol-1-yl)-N-methylcarbonimidoyl]amino]methyl]-2-methylfuran-3-carboxylate;hydroiodide?
The InChIKey is UCYZPYRDWWJDQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O3.HI/c1-12-15(17(22)23-3)10-14(24-12)11-20-18(19-2)21-9-8-13-6-4-5-7-16(13)21;/h4-7,10H,8-9,11H2,1-3H3,(H,19,20);1H.
What are the key properties of methyl 5-[[[C-(2,3-dihydroindol-1-yl)-N-methylcarbonimidoyl]amino]methyl]-2-methylfuran-3-carboxylate;hydroiodide?
methyl 5-[[[C-(2,3-dihydroindol-1-yl)-N-methylcarbonimidoyl]amino]methyl]-2-methylfuran-3-carboxylate;hydroiodide has a molecular weight of 455.30 g/mol, XLogP of 3.13, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[[C-(2,3-dihydroindol-1-yl)-N-methylcarbonimidoyl]amino]methyl]-2-methylfuran-3-carboxylate;hydroiodide is sourced from PubChem (CID 110984907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).