3-(1H-indol-3-yl)-1-methylbenzo[f]indole-4,9-dione

C21H14N2O2 — CID 11809552

IUPAC3-(1H-indol-3-yl)-1-methylbenzo[f]indole-4,9-dione
SMILESCn1cc(-c2c[nH]c3ccccc23)c2c1C(=O)c1ccccc1C2=O
InChIInChI=1S/C21H14N2O2/c1-23-11-16(15-10-22-17-9-5-4-6-12(15)17)18-19(23)21(25)14-8-3-2-7-13(14)20(18)24/h2-11,22H,1H3
InChIKeyHWBWSTMHVDKRHL-UHFFFAOYSA-N
MW326.36 g/mol
LogP3.95
Rot. Bonds1

About 3-(1H-indol-3-yl)-1-methylbenzo[f]indole-4,9-dione

3-(1H-indol-3-yl)-1-methylbenzo[f]indole-4,9-dione (PubChem CID 11809552) has the molecular formula C21H14N2O2 and a molecular weight of 326.36 g/mol. Its IUPAC name is 3-(1H-indol-3-yl)-1-methylbenzo[f]indole-4,9-dione.

Molecular Properties

Compound Name3-(1H-indol-3-yl)-1-methylbenzo[f]indole-4,9-dione
PubChem CID11809552
Molecular FormulaC21H14N2O2
Molecular Weight326.36 g/mol
Exact Mass326.11
IUPAC Name3-(1H-indol-3-yl)-1-methylbenzo[f]indole-4,9-dione
SMILESCn1cc(-c2c[nH]c3ccccc23)c2c1C(=O)c1ccccc1C2=O
InChIInChI=1S/C21H14N2O2/c1-23-11-16(15-10-22-17-9-5-4-6-12(15)17)18-19(23)21(25)14-8-3-2-7-13(14)20(18)24/h2-11,22H,1H3
InChIKeyHWBWSTMHVDKRHL-UHFFFAOYSA-N
XLogP3.95
TPSA54.86 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.36
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Jwh 018
CID 10382701
(1-Butyl-1H-indol-3-yl)-1-naphthalenylmethanone
CID 10471670
Jwh 122
CID 44466638
(4-Ethyl-1-naphthalenyl)(1-pentyl-1H-indol-3-yl)methanone
CID 45270396
AM 2201
CID 53393997
(4-Fluoronaphthalen-1-yl)(1-pentyl-1h-indol-3-yl)methanone
CID 71454236
N-(Naphthalen-1-yl)-1-pentyl-1H-indole-3-carboxamide
CID 54752945
Fascaplysin
CID 73293
Calothrixin B
CID 9817721
Calothrixin A
CID 9926867
Indole, 3-(dimethylaminoacetyl)-
CID 34863
1-(1H-Indol-3-yl)-2-(1-piperidinyl)ethanone
CID 34864

Frequently Asked Questions

What is the IUPAC name of 3-(1H-indol-3-yl)-1-methylbenzo[f]indole-4,9-dione?
The IUPAC name of 3-(1H-indol-3-yl)-1-methylbenzo[f]indole-4,9-dione (CID 11809552) is 3-(1H-indol-3-yl)-1-methylbenzo[f]indole-4,9-dione.
What is the SMILES notation for 3-(1H-indol-3-yl)-1-methylbenzo[f]indole-4,9-dione?
The canonical SMILES for 3-(1H-indol-3-yl)-1-methylbenzo[f]indole-4,9-dione is Cn1cc(-c2c[nH]c3ccccc23)c2c1C(=O)c1ccccc1C2=O.
What is the InChIKey of 3-(1H-indol-3-yl)-1-methylbenzo[f]indole-4,9-dione?
The InChIKey is HWBWSTMHVDKRHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14N2O2/c1-23-11-16(15-10-22-17-9-5-4-6-12(15)17)18-19(23)21(25)14-8-3-2-7-13(14)20(18)24/h2-11,22H,1H3.
What are the key properties of 3-(1H-indol-3-yl)-1-methylbenzo[f]indole-4,9-dione?
3-(1H-indol-3-yl)-1-methylbenzo[f]indole-4,9-dione has a molecular weight of 326.36 g/mol, XLogP of 3.95, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1H-indol-3-yl)-1-methylbenzo[f]indole-4,9-dione is sourced from PubChem (CID 11809552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).