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

C17H20N4O — CID 135967870

IUPAC1-[(E)-(2,3-dimethyl-1,5,6,7-tetrahydroindol-4-ylidene)amino]-3-phenylurea
SMILESCc1[nH]c2c(c1C)/C(=N/NC(=O)Nc1ccccc1)CCC2
InChIInChI=1S/C17H20N4O/c1-11-12(2)18-14-9-6-10-15(16(11)14)20-21-17(22)19-13-7-4-3-5-8-13/h3-5,7-8,18H,6,9-10H2,1-2H3,(H2,19,21,22)/b20-15+
InChIKeyVWYMRKOUEIQTHZ-HMMYKYKNSA-N
MW296.37 g/mol
LogP3.49
Rot. Bonds2

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

1-[(E)-(2,3-dimethyl-1,5,6,7-tetrahydroindol-4-ylidene)amino]-3-phenylurea (PubChem CID 135967870) has the molecular formula C17H20N4O and a molecular weight of 296.37 g/mol. Its IUPAC name is 1-[(E)-(2,3-dimethyl-1,5,6,7-tetrahydroindol-4-ylidene)amino]-3-phenylurea.

Molecular Properties

Compound Name1-[(E)-(2,3-dimethyl-1,5,6,7-tetrahydroindol-4-ylidene)amino]-3-phenylurea
PubChem CID135967870
Molecular FormulaC17H20N4O
Molecular Weight296.37 g/mol
Exact Mass296.16
IUPAC Name1-[(E)-(2,3-dimethyl-1,5,6,7-tetrahydroindol-4-ylidene)amino]-3-phenylurea
SMILESCc1[nH]c2c(c1C)/C(=N/NC(=O)Nc1ccccc1)CCC2
InChIInChI=1S/C17H20N4O/c1-11-12(2)18-14-9-6-10-15(16(11)14)20-21-17(22)19-13-7-4-3-5-8-13/h3-5,7-8,18H,6,9-10H2,1-2H3,(H2,19,21,22)/b20-15+
InChIKeyVWYMRKOUEIQTHZ-HMMYKYKNSA-N
XLogP3.49
TPSA69.28 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.37
LogP ≤ 53.49
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-phenylurea?
The IUPAC name of 1-[(E)-(2,3-dimethyl-1,5,6,7-tetrahydroindol-4-ylidene)amino]-3-phenylurea (CID 135967870) is 1-[(E)-(2,3-dimethyl-1,5,6,7-tetrahydroindol-4-ylidene)amino]-3-phenylurea.
What is the SMILES notation for 1-[(E)-(2,3-dimethyl-1,5,6,7-tetrahydroindol-4-ylidene)amino]-3-phenylurea?
The canonical SMILES for 1-[(E)-(2,3-dimethyl-1,5,6,7-tetrahydroindol-4-ylidene)amino]-3-phenylurea is Cc1[nH]c2c(c1C)/C(=N/NC(=O)Nc1ccccc1)CCC2.
What is the InChIKey of 1-[(E)-(2,3-dimethyl-1,5,6,7-tetrahydroindol-4-ylidene)amino]-3-phenylurea?
The InChIKey is VWYMRKOUEIQTHZ-HMMYKYKNSA-N. The full InChI is InChI=1S/C17H20N4O/c1-11-12(2)18-14-9-6-10-15(16(11)14)20-21-17(22)19-13-7-4-3-5-8-13/h3-5,7-8,18H,6,9-10H2,1-2H3,(H2,19,21,22)/b20-15+.
What are the key properties of 1-[(E)-(2,3-dimethyl-1,5,6,7-tetrahydroindol-4-ylidene)amino]-3-phenylurea?
1-[(E)-(2,3-dimethyl-1,5,6,7-tetrahydroindol-4-ylidene)amino]-3-phenylurea has a molecular weight of 296.37 g/mol, XLogP of 3.49, 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-phenylurea is sourced from PubChem (CID 135967870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).