[(Z)-[1-[(4-iodophenyl)methyl]indol-3-yl]methylideneamino]urea

C17H15IN4O — CID 6045592

IUPAC[(Z)-[1-[(4-iodophenyl)methyl]indol-3-yl]methylideneamino]urea
SMILESNC(=O)N/N=C\c1cn(Cc2ccc(I)cc2)c2ccccc12
InChIInChI=1S/C17H15IN4O/c18-14-7-5-12(6-8-14)10-22-11-13(9-20-21-17(19)23)15-3-1-2-4-16(15)22/h1-9,11H,10H2,(H3,19,21,23)/b20-9-
InChIKeyJXIJJDNMRQLOQI-UKWGHVSLSA-N
MW418.24 g/mol
LogP3.30
Rot. Bonds4

About [(Z)-[1-[(4-iodophenyl)methyl]indol-3-yl]methylideneamino]urea

[(Z)-[1-[(4-iodophenyl)methyl]indol-3-yl]methylideneamino]urea (PubChem CID 6045592) has the molecular formula C17H15IN4O and a molecular weight of 418.24 g/mol. Its IUPAC name is [(Z)-[1-[(4-iodophenyl)methyl]indol-3-yl]methylideneamino]urea.

Molecular Properties

Compound Name[(Z)-[1-[(4-iodophenyl)methyl]indol-3-yl]methylideneamino]urea
PubChem CID6045592
Molecular FormulaC17H15IN4O
Molecular Weight418.24 g/mol
Exact Mass418.03
IUPAC Name[(Z)-[1-[(4-iodophenyl)methyl]indol-3-yl]methylideneamino]urea
SMILESNC(=O)N/N=C\c1cn(Cc2ccc(I)cc2)c2ccccc12
InChIInChI=1S/C17H15IN4O/c18-14-7-5-12(6-8-14)10-22-11-13(9-20-21-17(19)23)15-3-1-2-4-16(15)22/h1-9,11H,10H2,(H3,19,21,23)/b20-9-
InChIKeyJXIJJDNMRQLOQI-UKWGHVSLSA-N
XLogP3.30
TPSA72.41 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.24
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[[1-[[4-(trifluoromethyl)phenyl]methyl]indol-3-yl]methylideneamino]urea
CID 150950229
2-(3,4-dimethylphenyl)-N-[[1-[(4-iodophenyl)methyl]indol-3-yl]methylideneamino]acetamide
CID 5033180
[[1-[(2-chlorophenyl)methyl]indol-3-yl]methylideneamino]urea
CID 3801394
[(Z)-(1-ethylindol-3-yl)methylideneamino]urea
CID 71670103
[(Z)-[1-(naphthalen-1-ylmethyl)indol-3-yl]methylideneamino]urea
CID 126388460
2-(4-bromophenyl)-N-[(Z)-[1-[(4-bromophenyl)methyl]indol-3-yl]methylideneamino]acetamide
CID 98050723
[(E)-[1-[(4-methylphenyl)methyl]indol-3-yl]methylideneamino]thiourea
CID 21214503
[[1-[(2-cyanophenyl)methyl]indol-3-yl]methylideneamino]urea
CID 3906318
4-amino-N-[(1-benzylindol-3-yl)methylideneamino]benzamide
CID 24818537
methyl N-[(Z)-[1-[(4-fluorophenyl)methyl]indol-3-yl]methylideneamino]carbamate
CID 5420937
4-amino-N-[[1-[(4-fluorophenyl)methyl]indol-3-yl]methylideneamino]benzamide
CID 24818544
N-[(E)-(1-benzylindol-3-yl)methylideneamino]-2,2-diphenylacetamide
CID 23476926

Frequently Asked Questions

What is the IUPAC name of [(Z)-[1-[(4-iodophenyl)methyl]indol-3-yl]methylideneamino]urea?
The IUPAC name of [(Z)-[1-[(4-iodophenyl)methyl]indol-3-yl]methylideneamino]urea (CID 6045592) is [(Z)-[1-[(4-iodophenyl)methyl]indol-3-yl]methylideneamino]urea.
What is the SMILES notation for [(Z)-[1-[(4-iodophenyl)methyl]indol-3-yl]methylideneamino]urea?
The canonical SMILES for [(Z)-[1-[(4-iodophenyl)methyl]indol-3-yl]methylideneamino]urea is NC(=O)N/N=C\c1cn(Cc2ccc(I)cc2)c2ccccc12.
What is the InChIKey of [(Z)-[1-[(4-iodophenyl)methyl]indol-3-yl]methylideneamino]urea?
The InChIKey is JXIJJDNMRQLOQI-UKWGHVSLSA-N. The full InChI is InChI=1S/C17H15IN4O/c18-14-7-5-12(6-8-14)10-22-11-13(9-20-21-17(19)23)15-3-1-2-4-16(15)22/h1-9,11H,10H2,(H3,19,21,23)/b20-9-.
What are the key properties of [(Z)-[1-[(4-iodophenyl)methyl]indol-3-yl]methylideneamino]urea?
[(Z)-[1-[(4-iodophenyl)methyl]indol-3-yl]methylideneamino]urea has a molecular weight of 418.24 g/mol, XLogP of 3.30, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-[1-[(4-iodophenyl)methyl]indol-3-yl]methylideneamino]urea is sourced from PubChem (CID 6045592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).