[[1-[(2-chlorophenyl)methyl]indol-3-yl]methylideneamino]urea

C17H15ClN4O — CID 3801394

IUPAC[[1-[(2-chlorophenyl)methyl]indol-3-yl]methylideneamino]urea
SMILESNC(=O)NN=Cc1cn(Cc2ccccc2Cl)c2ccccc12
InChIInChI=1S/C17H15ClN4O/c18-15-7-3-1-5-12(15)10-22-11-13(9-20-21-17(19)23)14-6-2-4-8-16(14)22/h1-9,11H,10H2,(H3,19,21,23)
InChIKeyXTRXRRLURLNVLT-UHFFFAOYSA-N
MW326.79 g/mol
LogP3.35
Rot. Bonds4

About [[1-[(2-chlorophenyl)methyl]indol-3-yl]methylideneamino]urea

[[1-[(2-chlorophenyl)methyl]indol-3-yl]methylideneamino]urea (PubChem CID 3801394) has the molecular formula C17H15ClN4O and a molecular weight of 326.79 g/mol. Its IUPAC name is [[1-[(2-chlorophenyl)methyl]indol-3-yl]methylideneamino]urea.

Molecular Properties

Compound Name[[1-[(2-chlorophenyl)methyl]indol-3-yl]methylideneamino]urea
PubChem CID3801394
Molecular FormulaC17H15ClN4O
Molecular Weight326.79 g/mol
Exact Mass326.09
IUPAC Name[[1-[(2-chlorophenyl)methyl]indol-3-yl]methylideneamino]urea
SMILESNC(=O)NN=Cc1cn(Cc2ccccc2Cl)c2ccccc12
InChIInChI=1S/C17H15ClN4O/c18-15-7-3-1-5-12(15)10-22-11-13(9-20-21-17(19)23)14-6-2-4-8-16(14)22/h1-9,11H,10H2,(H3,19,21,23)
InChIKeyXTRXRRLURLNVLT-UHFFFAOYSA-N
XLogP3.35
TPSA72.41 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.79
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[(Z)-[1-(naphthalen-1-ylmethyl)indol-3-yl]methylideneamino]urea
CID 126388460
methyl N-[(E)-[1-[(2-chlorophenyl)methyl]indol-3-yl]methylideneamino]carbamate
CID 6864443
ethyl N-[(E)-[1-[(2-chlorophenyl)methyl]indol-3-yl]methylideneamino]carbamate
CID 6880922
[[1-[(2-cyanophenyl)methyl]indol-3-yl]methylideneamino]urea
CID 3906318
2-anilino-N-[(Z)-[1-[(2-chlorophenyl)methyl]indol-3-yl]methylideneamino]acetamide
CID 126385953
[(Z)-[1-[(4-iodophenyl)methyl]indol-3-yl]methylideneamino]urea
CID 6045592
4-[2-[[1-[(2-chlorophenyl)methyl]indol-3-yl]methylidene]hydrazinyl]benzoic acid
CID 3701627
[(Z)-(1-ethylindol-3-yl)methylideneamino]urea
CID 71670103
N-[(E)-[1-[(2-chlorophenyl)methyl]indol-3-yl]methylideneamino]-2-(2,4-dimethylphenyl)acetamide
CID 133143817
trans-(1S,2S)-N-[(Z)-[1-[(2-chlorophenyl)methyl]indol-3-yl]methylideneamino]-2-phenylcyclopropane-1-carboxamide
CID 6577818
N-[[1-[(2-chlorophenyl)methyl]indol-3-yl]methylideneamino]-2-morpholin-4-ylacetamide
CID 1277223
[[1-[[4-(trifluoromethyl)phenyl]methyl]indol-3-yl]methylideneamino]urea
CID 150950229

Frequently Asked Questions

What is the IUPAC name of [[1-[(2-chlorophenyl)methyl]indol-3-yl]methylideneamino]urea?
The IUPAC name of [[1-[(2-chlorophenyl)methyl]indol-3-yl]methylideneamino]urea (CID 3801394) is [[1-[(2-chlorophenyl)methyl]indol-3-yl]methylideneamino]urea.
What is the SMILES notation for [[1-[(2-chlorophenyl)methyl]indol-3-yl]methylideneamino]urea?
The canonical SMILES for [[1-[(2-chlorophenyl)methyl]indol-3-yl]methylideneamino]urea is NC(=O)NN=Cc1cn(Cc2ccccc2Cl)c2ccccc12.
What is the InChIKey of [[1-[(2-chlorophenyl)methyl]indol-3-yl]methylideneamino]urea?
The InChIKey is XTRXRRLURLNVLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClN4O/c18-15-7-3-1-5-12(15)10-22-11-13(9-20-21-17(19)23)14-6-2-4-8-16(14)22/h1-9,11H,10H2,(H3,19,21,23).
What are the key properties of [[1-[(2-chlorophenyl)methyl]indol-3-yl]methylideneamino]urea?
[[1-[(2-chlorophenyl)methyl]indol-3-yl]methylideneamino]urea has a molecular weight of 326.79 g/mol, XLogP of 3.35, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [[1-[(2-chlorophenyl)methyl]indol-3-yl]methylideneamino]urea is sourced from PubChem (CID 3801394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).