1-(3,4-dihydro-2H-chromen-4-yl)-2-[(1,3-dimethylindol-2-yl)methyl]guanidine;hydroiodide

C21H25IN4O — CID 120662331

IUPAC1-(3,4-dihydro-2H-chromen-4-yl)-2-[(1,3-dimethylindol-2-yl)methyl]guanidine;hydroiodide
SMILESCc1c(C/N=C(\N)NC2CCOc3ccccc32)n(C)c2ccccc12.I
InChIInChI=1S/C21H24N4O.HI/c1-14-15-7-3-5-9-18(15)25(2)19(14)13-23-21(22)24-17-11-12-26-20-10-6-4-8-16(17)20;/h3-10,17H,11-13H2,1-2H3,(H3,22,23,24);1H
InChIKeyRUSRUFKSOBPJNS-UHFFFAOYSA-N
MW476.36 g/mol
LogP4.03
Rot. Bonds3

About 1-(3,4-dihydro-2H-chromen-4-yl)-2-[(1,3-dimethylindol-2-yl)methyl]guanidine;hydroiodide

1-(3,4-dihydro-2H-chromen-4-yl)-2-[(1,3-dimethylindol-2-yl)methyl]guanidine;hydroiodide (PubChem CID 120662331) has the molecular formula C21H25IN4O and a molecular weight of 476.36 g/mol. Its IUPAC name is 1-(3,4-dihydro-2H-chromen-4-yl)-2-[(1,3-dimethylindol-2-yl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-(3,4-dihydro-2H-chromen-4-yl)-2-[(1,3-dimethylindol-2-yl)methyl]guanidine;hydroiodide
PubChem CID120662331
Molecular FormulaC21H25IN4O
Molecular Weight476.36 g/mol
Exact Mass476.11
IUPAC Name1-(3,4-dihydro-2H-chromen-4-yl)-2-[(1,3-dimethylindol-2-yl)methyl]guanidine;hydroiodide
SMILESCc1c(C/N=C(\N)NC2CCOc3ccccc32)n(C)c2ccccc12.I
InChIInChI=1S/C21H24N4O.HI/c1-14-15-7-3-5-9-18(15)25(2)19(14)13-23-21(22)24-17-11-12-26-20-10-6-4-8-16(17)20;/h3-10,17H,11-13H2,1-2H3,(H3,22,23,24);1H
InChIKeyRUSRUFKSOBPJNS-UHFFFAOYSA-N
XLogP4.03
TPSA64.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.36
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'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

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1-(3,4-dihydro-2H-chromen-4-yl)-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]guanidine;hydroiodide
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2-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-1-(3,4-dihydro-2H-chromen-4-yl)guanidine;hydroiodide
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1-(3,4-dihydro-2H-chromen-4-yl)-2-[(4-methyl-2-methylsulfanylphenyl)methyl]guanidine;hydroiodide
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1-(3,4-dihydro-2H-chromen-4-yl)-2-(pyridazin-3-ylmethyl)guanidine;hydroiodide
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2-(2-chloroprop-2-enyl)-1-(3,4-dihydro-2H-chromen-4-yl)guanidine;hydroiodide
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1-(3,4-dihydro-2H-chromen-4-yl)-2-(2-methyl-2-phenylpropyl)guanidine;hydroiodide
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Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydro-2H-chromen-4-yl)-2-[(1,3-dimethylindol-2-yl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-(3,4-dihydro-2H-chromen-4-yl)-2-[(1,3-dimethylindol-2-yl)methyl]guanidine;hydroiodide (CID 120662331) is 1-(3,4-dihydro-2H-chromen-4-yl)-2-[(1,3-dimethylindol-2-yl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-(3,4-dihydro-2H-chromen-4-yl)-2-[(1,3-dimethylindol-2-yl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-(3,4-dihydro-2H-chromen-4-yl)-2-[(1,3-dimethylindol-2-yl)methyl]guanidine;hydroiodide is Cc1c(C/N=C(\N)NC2CCOc3ccccc32)n(C)c2ccccc12.I.
What is the InChIKey of 1-(3,4-dihydro-2H-chromen-4-yl)-2-[(1,3-dimethylindol-2-yl)methyl]guanidine;hydroiodide?
The InChIKey is RUSRUFKSOBPJNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O.HI/c1-14-15-7-3-5-9-18(15)25(2)19(14)13-23-21(22)24-17-11-12-26-20-10-6-4-8-16(17)20;/h3-10,17H,11-13H2,1-2H3,(H3,22,23,24);1H.
What are the key properties of 1-(3,4-dihydro-2H-chromen-4-yl)-2-[(1,3-dimethylindol-2-yl)methyl]guanidine;hydroiodide?
1-(3,4-dihydro-2H-chromen-4-yl)-2-[(1,3-dimethylindol-2-yl)methyl]guanidine;hydroiodide has a molecular weight of 476.36 g/mol, XLogP of 4.03, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dihydro-2H-chromen-4-yl)-2-[(1,3-dimethylindol-2-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 120662331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).