1-[(E)-(2,3-dimethyl-1,5,6,7-tetrahydroindol-4-ylidene)amino]-3-[4-(trifluoromethyl)phenyl]urea

C18H19F3N4O — CID 135967843

IUPAC1-[(E)-(2,3-dimethyl-1,5,6,7-tetrahydroindol-4-ylidene)amino]-3-[4-(trifluoromethyl)phenyl]urea
SMILESCc1[nH]c2c(c1C)/C(=N/NC(=O)Nc1ccc(C(F)(F)F)cc1)CCC2
InChIInChI=1S/C18H19F3N4O/c1-10-11(2)22-14-4-3-5-15(16(10)14)24-25-17(26)23-13-8-6-12(7-9-13)18(19,20)21/h6-9,22H,3-5H2,1-2H3,(H2,23,25,26)/b24-15+
InChIKeyOETJATAWCMBCGI-BUVRLJJBSA-N
MW364.37 g/mol
LogP4.51
Rot. Bonds2

About 1-[(E)-(2,3-dimethyl-1,5,6,7-tetrahydroindol-4-ylidene)amino]-3-[4-(trifluoromethyl)phenyl]urea

1-[(E)-(2,3-dimethyl-1,5,6,7-tetrahydroindol-4-ylidene)amino]-3-[4-(trifluoromethyl)phenyl]urea (PubChem CID 135967843) has the molecular formula C18H19F3N4O and a molecular weight of 364.37 g/mol. Its IUPAC name is 1-[(E)-(2,3-dimethyl-1,5,6,7-tetrahydroindol-4-ylidene)amino]-3-[4-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[(E)-(2,3-dimethyl-1,5,6,7-tetrahydroindol-4-ylidene)amino]-3-[4-(trifluoromethyl)phenyl]urea
PubChem CID135967843
Molecular FormulaC18H19F3N4O
Molecular Weight364.37 g/mol
Exact Mass364.15
IUPAC Name1-[(E)-(2,3-dimethyl-1,5,6,7-tetrahydroindol-4-ylidene)amino]-3-[4-(trifluoromethyl)phenyl]urea
SMILESCc1[nH]c2c(c1C)/C(=N/NC(=O)Nc1ccc(C(F)(F)F)cc1)CCC2
InChIInChI=1S/C18H19F3N4O/c1-10-11(2)22-14-4-3-5-15(16(10)14)24-25-17(26)23-13-8-6-12(7-9-13)18(19,20)21/h6-9,22H,3-5H2,1-2H3,(H2,23,25,26)/b24-15+
InChIKeyOETJATAWCMBCGI-BUVRLJJBSA-N
XLogP4.51
TPSA69.28 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.37
LogP ≤ 54.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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 1-[(E)-(2,3-dimethyl-1,5,6,7-tetrahydroindol-4-ylidene)amino]-3-[4-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[(E)-(2,3-dimethyl-1,5,6,7-tetrahydroindol-4-ylidene)amino]-3-[4-(trifluoromethyl)phenyl]urea (CID 135967843) is 1-[(E)-(2,3-dimethyl-1,5,6,7-tetrahydroindol-4-ylidene)amino]-3-[4-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[(E)-(2,3-dimethyl-1,5,6,7-tetrahydroindol-4-ylidene)amino]-3-[4-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[(E)-(2,3-dimethyl-1,5,6,7-tetrahydroindol-4-ylidene)amino]-3-[4-(trifluoromethyl)phenyl]urea is Cc1[nH]c2c(c1C)/C(=N/NC(=O)Nc1ccc(C(F)(F)F)cc1)CCC2.
What is the InChIKey of 1-[(E)-(2,3-dimethyl-1,5,6,7-tetrahydroindol-4-ylidene)amino]-3-[4-(trifluoromethyl)phenyl]urea?
The InChIKey is OETJATAWCMBCGI-BUVRLJJBSA-N. The full InChI is InChI=1S/C18H19F3N4O/c1-10-11(2)22-14-4-3-5-15(16(10)14)24-25-17(26)23-13-8-6-12(7-9-13)18(19,20)21/h6-9,22H,3-5H2,1-2H3,(H2,23,25,26)/b24-15+.
What are the key properties of 1-[(E)-(2,3-dimethyl-1,5,6,7-tetrahydroindol-4-ylidene)amino]-3-[4-(trifluoromethyl)phenyl]urea?
1-[(E)-(2,3-dimethyl-1,5,6,7-tetrahydroindol-4-ylidene)amino]-3-[4-(trifluoromethyl)phenyl]urea has a molecular weight of 364.37 g/mol, XLogP of 4.51, 2 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-(2,3-dimethyl-1,5,6,7-tetrahydroindol-4-ylidene)amino]-3-[4-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 135967843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).