(E,4Z)-4-[(benzylamino)-(1-methyl-4,5,6,7-tetrahydroindol-2-yl)methylidene]-1,5-diphenylpent-2-ene-1,5-dione

C34H32N2O2 — CID 162402454

IUPAC(E,4Z)-4-[(benzylamino)-(1-methyl-4,5,6,7-tetrahydroindol-2-yl)methylidene]-1,5-diphenylpent-2-ene-1,5-dione
SMILESCn1c(/C(NCc2ccccc2)=C(\C=C\C(=O)c2ccccc2)C(=O)c2ccccc2)cc2c1CCCC2
InChIInChI=1S/C34H32N2O2/c1-36-30-20-12-11-19-28(30)23-31(36)33(35-24-25-13-5-2-6-14-25)29(34(38)27-17-9-4-10-18-27)21-22-32(37)26-15-7-3-8-16-26/h2-10,13-18,21-23,35H,11-12,19-20,24H2,1H3/b22-21+,33-29-
InChIKeyPXIPCPDQZVRIAS-MMDKYWJWSA-N
MW500.64 g/mol
LogP6.73
Rot. Bonds9

About (E,4Z)-4-[(benzylamino)-(1-methyl-4,5,6,7-tetrahydroindol-2-yl)methylidene]-1,5-diphenylpent-2-ene-1,5-dione

(E,4Z)-4-[(benzylamino)-(1-methyl-4,5,6,7-tetrahydroindol-2-yl)methylidene]-1,5-diphenylpent-2-ene-1,5-dione (PubChem CID 162402454) has the molecular formula C34H32N2O2 and a molecular weight of 500.64 g/mol. Its IUPAC name is (E,4Z)-4-[(benzylamino)-(1-methyl-4,5,6,7-tetrahydroindol-2-yl)methylidene]-1,5-diphenylpent-2-ene-1,5-dione.

Molecular Properties

Compound Name(E,4Z)-4-[(benzylamino)-(1-methyl-4,5,6,7-tetrahydroindol-2-yl)methylidene]-1,5-diphenylpent-2-ene-1,5-dione
PubChem CID162402454
Molecular FormulaC34H32N2O2
Molecular Weight500.64 g/mol
Exact Mass500.25
IUPAC Name(E,4Z)-4-[(benzylamino)-(1-methyl-4,5,6,7-tetrahydroindol-2-yl)methylidene]-1,5-diphenylpent-2-ene-1,5-dione
SMILESCn1c(/C(NCc2ccccc2)=C(\C=C\C(=O)c2ccccc2)C(=O)c2ccccc2)cc2c1CCCC2
InChIInChI=1S/C34H32N2O2/c1-36-30-20-12-11-19-28(30)23-31(36)33(35-24-25-13-5-2-6-14-25)29(34(38)27-17-9-4-10-18-27)21-22-32(37)26-15-7-3-8-16-26/h2-10,13-18,21-23,35H,11-12,19-20,24H2,1H3/b22-21+,33-29-
InChIKeyPXIPCPDQZVRIAS-MMDKYWJWSA-N
XLogP6.73
TPSA51.10 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.64
LogP ≤ 56.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E,4Z)-4-[(benzylamino)-(1-methyl-4,5,6,7-tetrahydroindol-2-yl)methylidene]-1,5-diphenylpent-2-ene-1,5-dione?
The IUPAC name of (E,4Z)-4-[(benzylamino)-(1-methyl-4,5,6,7-tetrahydroindol-2-yl)methylidene]-1,5-diphenylpent-2-ene-1,5-dione (CID 162402454) is (E,4Z)-4-[(benzylamino)-(1-methyl-4,5,6,7-tetrahydroindol-2-yl)methylidene]-1,5-diphenylpent-2-ene-1,5-dione.
What is the SMILES notation for (E,4Z)-4-[(benzylamino)-(1-methyl-4,5,6,7-tetrahydroindol-2-yl)methylidene]-1,5-diphenylpent-2-ene-1,5-dione?
The canonical SMILES for (E,4Z)-4-[(benzylamino)-(1-methyl-4,5,6,7-tetrahydroindol-2-yl)methylidene]-1,5-diphenylpent-2-ene-1,5-dione is Cn1c(/C(NCc2ccccc2)=C(\C=C\C(=O)c2ccccc2)C(=O)c2ccccc2)cc2c1CCCC2.
What is the InChIKey of (E,4Z)-4-[(benzylamino)-(1-methyl-4,5,6,7-tetrahydroindol-2-yl)methylidene]-1,5-diphenylpent-2-ene-1,5-dione?
The InChIKey is PXIPCPDQZVRIAS-MMDKYWJWSA-N. The full InChI is InChI=1S/C34H32N2O2/c1-36-30-20-12-11-19-28(30)23-31(36)33(35-24-25-13-5-2-6-14-25)29(34(38)27-17-9-4-10-18-27)21-22-32(37)26-15-7-3-8-16-26/h2-10,13-18,21-23,35H,11-12,19-20,24H2,1H3/b22-21+,33-29-.
What are the key properties of (E,4Z)-4-[(benzylamino)-(1-methyl-4,5,6,7-tetrahydroindol-2-yl)methylidene]-1,5-diphenylpent-2-ene-1,5-dione?
(E,4Z)-4-[(benzylamino)-(1-methyl-4,5,6,7-tetrahydroindol-2-yl)methylidene]-1,5-diphenylpent-2-ene-1,5-dione has a molecular weight of 500.64 g/mol, XLogP of 6.73, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E,4Z)-4-[(benzylamino)-(1-methyl-4,5,6,7-tetrahydroindol-2-yl)methylidene]-1,5-diphenylpent-2-ene-1,5-dione is sourced from PubChem (CID 162402454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).