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

C18H22N4O — CID 135401987

IUPAC1-[(E)-(3-ethyl-2-methyl-1,5,6,7-tetrahydroindol-4-ylidene)amino]-3-phenylurea
SMILESCCc1c(C)[nH]c2c1/C(=N/NC(=O)Nc1ccccc1)CCC2
InChIInChI=1S/C18H22N4O/c1-3-14-12(2)19-15-10-7-11-16(17(14)15)21-22-18(23)20-13-8-5-4-6-9-13/h4-6,8-9,19H,3,7,10-11H2,1-2H3,(H2,20,22,23)/b21-16+
InChIKeyODLRLBPCVCWBFC-LTGZKZEYSA-N
MW310.40 g/mol
LogP3.75
Rot. Bonds3

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

1-[(E)-(3-ethyl-2-methyl-1,5,6,7-tetrahydroindol-4-ylidene)amino]-3-phenylurea (PubChem CID 135401987) has the molecular formula C18H22N4O and a molecular weight of 310.40 g/mol. Its IUPAC name is 1-[(E)-(3-ethyl-2-methyl-1,5,6,7-tetrahydroindol-4-ylidene)amino]-3-phenylurea.

Molecular Properties

Compound Name1-[(E)-(3-ethyl-2-methyl-1,5,6,7-tetrahydroindol-4-ylidene)amino]-3-phenylurea
PubChem CID135401987
Molecular FormulaC18H22N4O
Molecular Weight310.40 g/mol
Exact Mass310.18
IUPAC Name1-[(E)-(3-ethyl-2-methyl-1,5,6,7-tetrahydroindol-4-ylidene)amino]-3-phenylurea
SMILESCCc1c(C)[nH]c2c1/C(=N/NC(=O)Nc1ccccc1)CCC2
InChIInChI=1S/C18H22N4O/c1-3-14-12(2)19-15-10-7-11-16(17(14)15)21-22-18(23)20-13-8-5-4-6-9-13/h4-6,8-9,19H,3,7,10-11H2,1-2H3,(H2,20,22,23)/b21-16+
InChIKeyODLRLBPCVCWBFC-LTGZKZEYSA-N
XLogP3.75
TPSA69.28 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.40
LogP ≤ 53.75
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)-(3-ethyl-2-methyl-1,5,6,7-tetrahydroindol-4-ylidene)amino]-3-phenylurea?
The IUPAC name of 1-[(E)-(3-ethyl-2-methyl-1,5,6,7-tetrahydroindol-4-ylidene)amino]-3-phenylurea (CID 135401987) is 1-[(E)-(3-ethyl-2-methyl-1,5,6,7-tetrahydroindol-4-ylidene)amino]-3-phenylurea.
What is the SMILES notation for 1-[(E)-(3-ethyl-2-methyl-1,5,6,7-tetrahydroindol-4-ylidene)amino]-3-phenylurea?
The canonical SMILES for 1-[(E)-(3-ethyl-2-methyl-1,5,6,7-tetrahydroindol-4-ylidene)amino]-3-phenylurea is CCc1c(C)[nH]c2c1/C(=N/NC(=O)Nc1ccccc1)CCC2.
What is the InChIKey of 1-[(E)-(3-ethyl-2-methyl-1,5,6,7-tetrahydroindol-4-ylidene)amino]-3-phenylurea?
The InChIKey is ODLRLBPCVCWBFC-LTGZKZEYSA-N. The full InChI is InChI=1S/C18H22N4O/c1-3-14-12(2)19-15-10-7-11-16(17(14)15)21-22-18(23)20-13-8-5-4-6-9-13/h4-6,8-9,19H,3,7,10-11H2,1-2H3,(H2,20,22,23)/b21-16+.
What are the key properties of 1-[(E)-(3-ethyl-2-methyl-1,5,6,7-tetrahydroindol-4-ylidene)amino]-3-phenylurea?
1-[(E)-(3-ethyl-2-methyl-1,5,6,7-tetrahydroindol-4-ylidene)amino]-3-phenylurea has a molecular weight of 310.40 g/mol, XLogP of 3.75, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-(3-ethyl-2-methyl-1,5,6,7-tetrahydroindol-4-ylidene)amino]-3-phenylurea is sourced from PubChem (CID 135401987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).