[(E)-[1-[1-(3-methylcyclohepta-1,2,4,6-tetraen-1-yl)indol-3-yl]-2-(2-methylphenyl)ethylidene]amino] propanoate

C28H26N2O2 — CID 126609611

IUPAC[(E)-[1-[1-(3-methylcyclohepta-1,2,4,6-tetraen-1-yl)indol-3-yl]-2-(2-methylphenyl)ethylidene]amino] propanoate
SMILESCCC(=O)O/N=C(\Cc1ccccc1C)c1cn(C2=C=C(C)C=CC=C2)c2ccccc12
InChIInChI=1S/C28H26N2O2/c1-4-28(31)32-29-26(18-22-13-7-6-12-21(22)3)25-19-30(27-16-10-9-15-24(25)27)23-14-8-5-11-20(2)17-23/h5-16,19H,4,18H2,1-3H3/b29-26+
InChIKeyFYDWHKHGZPITGQ-PBBVDAKRSA-N
MW422.53 g/mol
LogP6.36
Rot. Bonds6

About [(E)-[1-[1-(3-methylcyclohepta-1,2,4,6-tetraen-1-yl)indol-3-yl]-2-(2-methylphenyl)ethylidene]amino] propanoate

[(E)-[1-[1-(3-methylcyclohepta-1,2,4,6-tetraen-1-yl)indol-3-yl]-2-(2-methylphenyl)ethylidene]amino] propanoate (PubChem CID 126609611) has the molecular formula C28H26N2O2 and a molecular weight of 422.53 g/mol. Its IUPAC name is [(E)-[1-[1-(3-methylcyclohepta-1,2,4,6-tetraen-1-yl)indol-3-yl]-2-(2-methylphenyl)ethylidene]amino] propanoate.

Molecular Properties

Compound Name[(E)-[1-[1-(3-methylcyclohepta-1,2,4,6-tetraen-1-yl)indol-3-yl]-2-(2-methylphenyl)ethylidene]amino] propanoate
PubChem CID126609611
Molecular FormulaC28H26N2O2
Molecular Weight422.53 g/mol
Exact Mass422.20
IUPAC Name[(E)-[1-[1-(3-methylcyclohepta-1,2,4,6-tetraen-1-yl)indol-3-yl]-2-(2-methylphenyl)ethylidene]amino] propanoate
SMILESCCC(=O)O/N=C(\Cc1ccccc1C)c1cn(C2=C=C(C)C=CC=C2)c2ccccc12
InChIInChI=1S/C28H26N2O2/c1-4-28(31)32-29-26(18-22-13-7-6-12-21(22)3)25-19-30(27-16-10-9-15-24(25)27)23-14-8-5-11-20(2)17-23/h5-16,19H,4,18H2,1-3H3/b29-26+
InChIKeyFYDWHKHGZPITGQ-PBBVDAKRSA-N
XLogP6.36
TPSA43.59 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.53
LogP ≤ 56.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', '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 [(E)-[1-[1-(3-methylcyclohepta-1,2,4,6-tetraen-1-yl)indol-3-yl]-2-(2-methylphenyl)ethylidene]amino] propanoate?
The IUPAC name of [(E)-[1-[1-(3-methylcyclohepta-1,2,4,6-tetraen-1-yl)indol-3-yl]-2-(2-methylphenyl)ethylidene]amino] propanoate (CID 126609611) is [(E)-[1-[1-(3-methylcyclohepta-1,2,4,6-tetraen-1-yl)indol-3-yl]-2-(2-methylphenyl)ethylidene]amino] propanoate.
What is the SMILES notation for [(E)-[1-[1-(3-methylcyclohepta-1,2,4,6-tetraen-1-yl)indol-3-yl]-2-(2-methylphenyl)ethylidene]amino] propanoate?
The canonical SMILES for [(E)-[1-[1-(3-methylcyclohepta-1,2,4,6-tetraen-1-yl)indol-3-yl]-2-(2-methylphenyl)ethylidene]amino] propanoate is CCC(=O)O/N=C(\Cc1ccccc1C)c1cn(C2=C=C(C)C=CC=C2)c2ccccc12.
What is the InChIKey of [(E)-[1-[1-(3-methylcyclohepta-1,2,4,6-tetraen-1-yl)indol-3-yl]-2-(2-methylphenyl)ethylidene]amino] propanoate?
The InChIKey is FYDWHKHGZPITGQ-PBBVDAKRSA-N. The full InChI is InChI=1S/C28H26N2O2/c1-4-28(31)32-29-26(18-22-13-7-6-12-21(22)3)25-19-30(27-16-10-9-15-24(25)27)23-14-8-5-11-20(2)17-23/h5-16,19H,4,18H2,1-3H3/b29-26+.
What are the key properties of [(E)-[1-[1-(3-methylcyclohepta-1,2,4,6-tetraen-1-yl)indol-3-yl]-2-(2-methylphenyl)ethylidene]amino] propanoate?
[(E)-[1-[1-(3-methylcyclohepta-1,2,4,6-tetraen-1-yl)indol-3-yl]-2-(2-methylphenyl)ethylidene]amino] propanoate has a molecular weight of 422.53 g/mol, XLogP of 6.36, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-[1-[1-(3-methylcyclohepta-1,2,4,6-tetraen-1-yl)indol-3-yl]-2-(2-methylphenyl)ethylidene]amino] propanoate is sourced from PubChem (CID 126609611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).