1-(3-carbamimidoylphenyl)-3-(1-methylindol-5-yl)urea;hydroiodide

C17H18IN5O — CID 67768152

IUPAC1-(3-carbamimidoylphenyl)-3-(1-methylindol-5-yl)urea;hydroiodide
SMILESI.[H]/N=C(\N)c1cccc(NC(=O)Nc2ccc3c(ccn3C)c2)c1
InChIInChI=1S/C17H17N5O.HI/c1-22-8-7-11-9-14(5-6-15(11)22)21-17(23)20-13-4-2-3-12(10-13)16(18)19;/h2-10H,1H3,(H3,18,19)(H2,20,21,23);1H
InChIKeyKZSHNMFOQBNQLG-UHFFFAOYSA-N
MW435.27 g/mol
LogP3.72
Rot. Bonds3

About 1-(3-carbamimidoylphenyl)-3-(1-methylindol-5-yl)urea;hydroiodide

1-(3-carbamimidoylphenyl)-3-(1-methylindol-5-yl)urea;hydroiodide (PubChem CID 67768152) has the molecular formula C17H18IN5O and a molecular weight of 435.27 g/mol. Its IUPAC name is 1-(3-carbamimidoylphenyl)-3-(1-methylindol-5-yl)urea;hydroiodide.

Molecular Properties

Compound Name1-(3-carbamimidoylphenyl)-3-(1-methylindol-5-yl)urea;hydroiodide
PubChem CID67768152
Molecular FormulaC17H18IN5O
Molecular Weight435.27 g/mol
Exact Mass435.06
IUPAC Name1-(3-carbamimidoylphenyl)-3-(1-methylindol-5-yl)urea;hydroiodide
SMILESI.[H]/N=C(\N)c1cccc(NC(=O)Nc2ccc3c(ccn3C)c2)c1
InChIInChI=1S/C17H17N5O.HI/c1-22-8-7-11-9-14(5-6-15(11)22)21-17(23)20-13-4-2-3-12(10-13)16(18)19;/h2-10H,1H3,(H3,18,19)(H2,20,21,23);1H
InChIKeyKZSHNMFOQBNQLG-UHFFFAOYSA-N
XLogP3.72
TPSA95.93 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.27
LogP ≤ 53.72
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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Frequently Asked Questions

What is the IUPAC name of 1-(3-carbamimidoylphenyl)-3-(1-methylindol-5-yl)urea;hydroiodide?
The IUPAC name of 1-(3-carbamimidoylphenyl)-3-(1-methylindol-5-yl)urea;hydroiodide (CID 67768152) is 1-(3-carbamimidoylphenyl)-3-(1-methylindol-5-yl)urea;hydroiodide.
What is the SMILES notation for 1-(3-carbamimidoylphenyl)-3-(1-methylindol-5-yl)urea;hydroiodide?
The canonical SMILES for 1-(3-carbamimidoylphenyl)-3-(1-methylindol-5-yl)urea;hydroiodide is I.[H]/N=C(\N)c1cccc(NC(=O)Nc2ccc3c(ccn3C)c2)c1.
What is the InChIKey of 1-(3-carbamimidoylphenyl)-3-(1-methylindol-5-yl)urea;hydroiodide?
The InChIKey is KZSHNMFOQBNQLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N5O.HI/c1-22-8-7-11-9-14(5-6-15(11)22)21-17(23)20-13-4-2-3-12(10-13)16(18)19;/h2-10H,1H3,(H3,18,19)(H2,20,21,23);1H.
What are the key properties of 1-(3-carbamimidoylphenyl)-3-(1-methylindol-5-yl)urea;hydroiodide?
1-(3-carbamimidoylphenyl)-3-(1-methylindol-5-yl)urea;hydroiodide has a molecular weight of 435.27 g/mol, XLogP of 3.72, 3 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-carbamimidoylphenyl)-3-(1-methylindol-5-yl)urea;hydroiodide is sourced from PubChem (CID 67768152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).