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

C19H24N4O — CID 135967859

IUPAC1-[(E)-(2-methyl-3-propan-2-yl-1,5,6,7-tetrahydroindol-4-ylidene)amino]-3-phenylurea
SMILESCc1[nH]c2c(c1C(C)C)/C(=N/NC(=O)Nc1ccccc1)CCC2
InChIInChI=1S/C19H24N4O/c1-12(2)17-13(3)20-15-10-7-11-16(18(15)17)22-23-19(24)21-14-8-5-4-6-9-14/h4-6,8-9,12,20H,7,10-11H2,1-3H3,(H2,21,23,24)/b22-16+
InChIKeyXBIYVWUXATVQBZ-CJLVFECKSA-N
MW324.43 g/mol
LogP4.31
Rot. Bonds3

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

1-[(E)-(2-methyl-3-propan-2-yl-1,5,6,7-tetrahydroindol-4-ylidene)amino]-3-phenylurea (PubChem CID 135967859) has the molecular formula C19H24N4O and a molecular weight of 324.43 g/mol. Its IUPAC name is 1-[(E)-(2-methyl-3-propan-2-yl-1,5,6,7-tetrahydroindol-4-ylidene)amino]-3-phenylurea.

Molecular Properties

Compound Name1-[(E)-(2-methyl-3-propan-2-yl-1,5,6,7-tetrahydroindol-4-ylidene)amino]-3-phenylurea
PubChem CID135967859
Molecular FormulaC19H24N4O
Molecular Weight324.43 g/mol
Exact Mass324.20
IUPAC Name1-[(E)-(2-methyl-3-propan-2-yl-1,5,6,7-tetrahydroindol-4-ylidene)amino]-3-phenylurea
SMILESCc1[nH]c2c(c1C(C)C)/C(=N/NC(=O)Nc1ccccc1)CCC2
InChIInChI=1S/C19H24N4O/c1-12(2)17-13(3)20-15-10-7-11-16(18(15)17)22-23-19(24)21-14-8-5-4-6-9-14/h4-6,8-9,12,20H,7,10-11H2,1-3H3,(H2,21,23,24)/b22-16+
InChIKeyXBIYVWUXATVQBZ-CJLVFECKSA-N
XLogP4.31
TPSA69.28 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.43
LogP ≤ 54.31
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-methyl-3-propan-2-yl-1,5,6,7-tetrahydroindol-4-ylidene)amino]-3-phenylurea?
The IUPAC name of 1-[(E)-(2-methyl-3-propan-2-yl-1,5,6,7-tetrahydroindol-4-ylidene)amino]-3-phenylurea (CID 135967859) is 1-[(E)-(2-methyl-3-propan-2-yl-1,5,6,7-tetrahydroindol-4-ylidene)amino]-3-phenylurea.
What is the SMILES notation for 1-[(E)-(2-methyl-3-propan-2-yl-1,5,6,7-tetrahydroindol-4-ylidene)amino]-3-phenylurea?
The canonical SMILES for 1-[(E)-(2-methyl-3-propan-2-yl-1,5,6,7-tetrahydroindol-4-ylidene)amino]-3-phenylurea is Cc1[nH]c2c(c1C(C)C)/C(=N/NC(=O)Nc1ccccc1)CCC2.
What is the InChIKey of 1-[(E)-(2-methyl-3-propan-2-yl-1,5,6,7-tetrahydroindol-4-ylidene)amino]-3-phenylurea?
The InChIKey is XBIYVWUXATVQBZ-CJLVFECKSA-N. The full InChI is InChI=1S/C19H24N4O/c1-12(2)17-13(3)20-15-10-7-11-16(18(15)17)22-23-19(24)21-14-8-5-4-6-9-14/h4-6,8-9,12,20H,7,10-11H2,1-3H3,(H2,21,23,24)/b22-16+.
What are the key properties of 1-[(E)-(2-methyl-3-propan-2-yl-1,5,6,7-tetrahydroindol-4-ylidene)amino]-3-phenylurea?
1-[(E)-(2-methyl-3-propan-2-yl-1,5,6,7-tetrahydroindol-4-ylidene)amino]-3-phenylurea has a molecular weight of 324.43 g/mol, XLogP of 4.31, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-(2-methyl-3-propan-2-yl-1,5,6,7-tetrahydroindol-4-ylidene)amino]-3-phenylurea is sourced from PubChem (CID 135967859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).