1,3-dimethyl-2-(2-phenylethenyl)benzo[f]indole-4,9-dione

C22H17NO2 — CID 71416415

IUPAC1,3-dimethyl-2-(2-phenylethenyl)benzo[f]indole-4,9-dione
SMILESCc1c2c(n(C)c1C=Cc1ccccc1)C(=O)c1ccccc1C2=O
InChIInChI=1S/C22H17NO2/c1-14-18(13-12-15-8-4-3-5-9-15)23(2)20-19(14)21(24)16-10-6-7-11-17(16)22(20)25/h3-13H,1-2H3
InChIKeyPHXRXALXELIMRN-UHFFFAOYSA-N
MW327.38 g/mol
LogP4.28
Rot. Bonds2

About 1,3-dimethyl-2-(2-phenylethenyl)benzo[f]indole-4,9-dione

1,3-dimethyl-2-(2-phenylethenyl)benzo[f]indole-4,9-dione (PubChem CID 71416415) has the molecular formula C22H17NO2 and a molecular weight of 327.38 g/mol. Its IUPAC name is 1,3-dimethyl-2-(2-phenylethenyl)benzo[f]indole-4,9-dione.

Molecular Properties

Compound Name1,3-dimethyl-2-(2-phenylethenyl)benzo[f]indole-4,9-dione
PubChem CID71416415
Molecular FormulaC22H17NO2
Molecular Weight327.38 g/mol
Exact Mass327.13
IUPAC Name1,3-dimethyl-2-(2-phenylethenyl)benzo[f]indole-4,9-dione
SMILESCc1c2c(n(C)c1C=Cc1ccccc1)C(=O)c1ccccc1C2=O
InChIInChI=1S/C22H17NO2/c1-14-18(13-12-15-8-4-3-5-9-15)23(2)20-19(14)21(24)16-10-6-7-11-17(16)22(20)25/h3-13H,1-2H3
InChIKeyPHXRXALXELIMRN-UHFFFAOYSA-N
XLogP4.28
TPSA39.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.38
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-2-(2-phenylethenyl)benzo[f]indole-4,9-dione?
The IUPAC name of 1,3-dimethyl-2-(2-phenylethenyl)benzo[f]indole-4,9-dione (CID 71416415) is 1,3-dimethyl-2-(2-phenylethenyl)benzo[f]indole-4,9-dione.
What is the SMILES notation for 1,3-dimethyl-2-(2-phenylethenyl)benzo[f]indole-4,9-dione?
The canonical SMILES for 1,3-dimethyl-2-(2-phenylethenyl)benzo[f]indole-4,9-dione is Cc1c2c(n(C)c1C=Cc1ccccc1)C(=O)c1ccccc1C2=O.
What is the InChIKey of 1,3-dimethyl-2-(2-phenylethenyl)benzo[f]indole-4,9-dione?
The InChIKey is PHXRXALXELIMRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17NO2/c1-14-18(13-12-15-8-4-3-5-9-15)23(2)20-19(14)21(24)16-10-6-7-11-17(16)22(20)25/h3-13H,1-2H3.
What are the key properties of 1,3-dimethyl-2-(2-phenylethenyl)benzo[f]indole-4,9-dione?
1,3-dimethyl-2-(2-phenylethenyl)benzo[f]indole-4,9-dione has a molecular weight of 327.38 g/mol, XLogP of 4.28, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-2-(2-phenylethenyl)benzo[f]indole-4,9-dione is sourced from PubChem (CID 71416415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).