1-[(E)-(2-methyl-1H-indol-3-yl)methylideneamino]-3-phenylurea

C17H16N4O — CID 135439640

IUPAC1-[(E)-(2-methyl-1H-indol-3-yl)methylideneamino]-3-phenylurea
SMILESCc1[nH]c2ccccc2c1/C=N/NC(=O)Nc1ccccc1
InChIInChI=1S/C17H16N4O/c1-12-15(14-9-5-6-10-16(14)19-12)11-18-21-17(22)20-13-7-3-2-4-8-13/h2-11,19H,1H3,(H2,20,21,22)/b18-11+
InChIKeyLXYULBFYHDEHCX-WOJGMQOQSA-N
MW292.34 g/mol
LogP3.63
Rot. Bonds3

About 1-[(E)-(2-methyl-1H-indol-3-yl)methylideneamino]-3-phenylurea

1-[(E)-(2-methyl-1H-indol-3-yl)methylideneamino]-3-phenylurea (PubChem CID 135439640) has the molecular formula C17H16N4O and a molecular weight of 292.34 g/mol. Its IUPAC name is 1-[(E)-(2-methyl-1H-indol-3-yl)methylideneamino]-3-phenylurea.

Molecular Properties

Compound Name1-[(E)-(2-methyl-1H-indol-3-yl)methylideneamino]-3-phenylurea
PubChem CID135439640
Molecular FormulaC17H16N4O
Molecular Weight292.34 g/mol
Exact Mass292.13
IUPAC Name1-[(E)-(2-methyl-1H-indol-3-yl)methylideneamino]-3-phenylurea
SMILESCc1[nH]c2ccccc2c1/C=N/NC(=O)Nc1ccccc1
InChIInChI=1S/C17H16N4O/c1-12-15(14-9-5-6-10-16(14)19-12)11-18-21-17(22)20-13-7-3-2-4-8-13/h2-11,19H,1H3,(H2,20,21,22)/b18-11+
InChIKeyLXYULBFYHDEHCX-WOJGMQOQSA-N
XLogP3.63
TPSA69.28 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.34
LogP ≤ 53.63
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-1H-indol-3-yl)methylideneamino]-3-phenylurea?
The IUPAC name of 1-[(E)-(2-methyl-1H-indol-3-yl)methylideneamino]-3-phenylurea (CID 135439640) is 1-[(E)-(2-methyl-1H-indol-3-yl)methylideneamino]-3-phenylurea.
What is the SMILES notation for 1-[(E)-(2-methyl-1H-indol-3-yl)methylideneamino]-3-phenylurea?
The canonical SMILES for 1-[(E)-(2-methyl-1H-indol-3-yl)methylideneamino]-3-phenylurea is Cc1[nH]c2ccccc2c1/C=N/NC(=O)Nc1ccccc1.
What is the InChIKey of 1-[(E)-(2-methyl-1H-indol-3-yl)methylideneamino]-3-phenylurea?
The InChIKey is LXYULBFYHDEHCX-WOJGMQOQSA-N. The full InChI is InChI=1S/C17H16N4O/c1-12-15(14-9-5-6-10-16(14)19-12)11-18-21-17(22)20-13-7-3-2-4-8-13/h2-11,19H,1H3,(H2,20,21,22)/b18-11+.
What are the key properties of 1-[(E)-(2-methyl-1H-indol-3-yl)methylideneamino]-3-phenylurea?
1-[(E)-(2-methyl-1H-indol-3-yl)methylideneamino]-3-phenylurea has a molecular weight of 292.34 g/mol, XLogP of 3.63, 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-1H-indol-3-yl)methylideneamino]-3-phenylurea is sourced from PubChem (CID 135439640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).