[(E)-[5-methyl-2-(4-methylsulfonylphenyl)-1H-indol-3-yl]methylideneamino]urea

C18H18N4O3S — CID 155817006

IUPAC[(E)-[5-methyl-2-(4-methylsulfonylphenyl)-1H-indol-3-yl]methylideneamino]urea
SMILESCc1ccc2[nH]c(-c3ccc(S(C)(=O)=O)cc3)c(/C=N/NC(N)=O)c2c1
InChIInChI=1S/C18H18N4O3S/c1-11-3-8-16-14(9-11)15(10-20-22-18(19)23)17(21-16)12-4-6-13(7-5-12)26(2,24)25/h3-10,21H,1-2H3,(H3,19,22,23)/b20-10+
InChIKeyIHIITYCWKVVCDA-KEBDBYFISA-N
MW370.43 g/mol
LogP2.55
Rot. Bonds4

About [(E)-[5-methyl-2-(4-methylsulfonylphenyl)-1H-indol-3-yl]methylideneamino]urea

[(E)-[5-methyl-2-(4-methylsulfonylphenyl)-1H-indol-3-yl]methylideneamino]urea (PubChem CID 155817006) has the molecular formula C18H18N4O3S and a molecular weight of 370.43 g/mol. Its IUPAC name is [(E)-[5-methyl-2-(4-methylsulfonylphenyl)-1H-indol-3-yl]methylideneamino]urea.

Molecular Properties

Compound Name[(E)-[5-methyl-2-(4-methylsulfonylphenyl)-1H-indol-3-yl]methylideneamino]urea
PubChem CID155817006
Molecular FormulaC18H18N4O3S
Molecular Weight370.43 g/mol
Exact Mass370.11
IUPAC Name[(E)-[5-methyl-2-(4-methylsulfonylphenyl)-1H-indol-3-yl]methylideneamino]urea
SMILESCc1ccc2[nH]c(-c3ccc(S(C)(=O)=O)cc3)c(/C=N/NC(N)=O)c2c1
InChIInChI=1S/C18H18N4O3S/c1-11-3-8-16-14(9-11)15(10-20-22-18(19)23)17(21-16)12-4-6-13(7-5-12)26(2,24)25/h3-10,21H,1-2H3,(H3,19,22,23)/b20-10+
InChIKeyIHIITYCWKVVCDA-KEBDBYFISA-N
XLogP2.55
TPSA117.41 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.43
LogP ≤ 52.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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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Frequently Asked Questions

What is the IUPAC name of [(E)-[5-methyl-2-(4-methylsulfonylphenyl)-1H-indol-3-yl]methylideneamino]urea?
The IUPAC name of [(E)-[5-methyl-2-(4-methylsulfonylphenyl)-1H-indol-3-yl]methylideneamino]urea (CID 155817006) is [(E)-[5-methyl-2-(4-methylsulfonylphenyl)-1H-indol-3-yl]methylideneamino]urea.
What is the SMILES notation for [(E)-[5-methyl-2-(4-methylsulfonylphenyl)-1H-indol-3-yl]methylideneamino]urea?
The canonical SMILES for [(E)-[5-methyl-2-(4-methylsulfonylphenyl)-1H-indol-3-yl]methylideneamino]urea is Cc1ccc2[nH]c(-c3ccc(S(C)(=O)=O)cc3)c(/C=N/NC(N)=O)c2c1.
What is the InChIKey of [(E)-[5-methyl-2-(4-methylsulfonylphenyl)-1H-indol-3-yl]methylideneamino]urea?
The InChIKey is IHIITYCWKVVCDA-KEBDBYFISA-N. The full InChI is InChI=1S/C18H18N4O3S/c1-11-3-8-16-14(9-11)15(10-20-22-18(19)23)17(21-16)12-4-6-13(7-5-12)26(2,24)25/h3-10,21H,1-2H3,(H3,19,22,23)/b20-10+.
What are the key properties of [(E)-[5-methyl-2-(4-methylsulfonylphenyl)-1H-indol-3-yl]methylideneamino]urea?
[(E)-[5-methyl-2-(4-methylsulfonylphenyl)-1H-indol-3-yl]methylideneamino]urea has a molecular weight of 370.43 g/mol, XLogP of 2.55, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-[5-methyl-2-(4-methylsulfonylphenyl)-1H-indol-3-yl]methylideneamino]urea is sourced from PubChem (CID 155817006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).