2-(5-methoxy-2-methyl-1H-indol-3-yl)cyclohexa-2,5-diene-1,4-dione

C16H13NO3 — CID 175479256

IUPAC2-(5-methoxy-2-methyl-1H-indol-3-yl)cyclohexa-2,5-diene-1,4-dione
SMILESCOc1ccc2[nH]c(C)c(C3=CC(=O)C=CC3=O)c2c1
InChIInChI=1S/C16H13NO3/c1-9-16(13-7-10(18)3-6-15(13)19)12-8-11(20-2)4-5-14(12)17-9/h3-8,17H,1-2H3
InChIKeyBLLXFXMBGVOXTB-UHFFFAOYSA-N
MW267.28 g/mol
LogP2.58
Rot. Bonds2

About 2-(5-methoxy-2-methyl-1H-indol-3-yl)cyclohexa-2,5-diene-1,4-dione

2-(5-methoxy-2-methyl-1H-indol-3-yl)cyclohexa-2,5-diene-1,4-dione (PubChem CID 175479256) has the molecular formula C16H13NO3 and a molecular weight of 267.28 g/mol. Its IUPAC name is 2-(5-methoxy-2-methyl-1H-indol-3-yl)cyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name2-(5-methoxy-2-methyl-1H-indol-3-yl)cyclohexa-2,5-diene-1,4-dione
PubChem CID175479256
Molecular FormulaC16H13NO3
Molecular Weight267.28 g/mol
Exact Mass267.09
IUPAC Name2-(5-methoxy-2-methyl-1H-indol-3-yl)cyclohexa-2,5-diene-1,4-dione
SMILESCOc1ccc2[nH]c(C)c(C3=CC(=O)C=CC3=O)c2c1
InChIInChI=1S/C16H13NO3/c1-9-16(13-7-10(18)3-6-15(13)19)12-8-11(20-2)4-5-14(12)17-9/h3-8,17H,1-2H3
InChIKeyBLLXFXMBGVOXTB-UHFFFAOYSA-N
XLogP2.58
TPSA59.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.28
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}

Analyze 2-(5-methoxy-2-methyl-1H-indol-3-yl)cyclohexa-2,5-diene-1,4-dione with MolForge

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Launch Full Analysis

Related Compounds

5-methoxy-2-methyl-3-phenyl-1H-indole
CID 11564934
3-amino-6-methoxy-2-methyl-1H-quinolin-4-one
CID 91619118
6-methoxy-2,3-dimethyl-9H-carbazole-1,4-dione
CID 11043317
5-methoxy-2-methyl-3-thiophen-2-yl-1H-indole
CID 53235789
1-(5-methoxy-2-methyl-1H-indol-3-yl)ethanone
CID 604823
5-(5-methoxy-2-methyl-1H-indol-3-yl)-1,2-oxazole-4-carboxylic acid
CID 136986316
3-acetyl-6-methoxy-2-methyl-1H-quinolin-4-one
CID 139937848
6-methoxy-2-(5-methoxy-2-methyl-1H-indol-3-yl)quinoline
CID 18729716
5-(5-methoxy-2-methyl-1H-indol-3-yl)-1-methylpyrazole-4-carboxylic acid
CID 136986331
2-methoxy-7-methyl-10H-acridin-9-one
CID 24773760
methyl 5-methoxy-2-methyl-1H-indole-3-carboxylate
CID 76852322
5-methoxy-2-methyl-1H-indole-3-carboxylate
CID 6919949

Frequently Asked Questions

What is the IUPAC name of 2-(5-methoxy-2-methyl-1H-indol-3-yl)cyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 2-(5-methoxy-2-methyl-1H-indol-3-yl)cyclohexa-2,5-diene-1,4-dione (CID 175479256) is 2-(5-methoxy-2-methyl-1H-indol-3-yl)cyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 2-(5-methoxy-2-methyl-1H-indol-3-yl)cyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 2-(5-methoxy-2-methyl-1H-indol-3-yl)cyclohexa-2,5-diene-1,4-dione is COc1ccc2[nH]c(C)c(C3=CC(=O)C=CC3=O)c2c1.
What is the InChIKey of 2-(5-methoxy-2-methyl-1H-indol-3-yl)cyclohexa-2,5-diene-1,4-dione?
The InChIKey is BLLXFXMBGVOXTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13NO3/c1-9-16(13-7-10(18)3-6-15(13)19)12-8-11(20-2)4-5-14(12)17-9/h3-8,17H,1-2H3.
What are the key properties of 2-(5-methoxy-2-methyl-1H-indol-3-yl)cyclohexa-2,5-diene-1,4-dione?
2-(5-methoxy-2-methyl-1H-indol-3-yl)cyclohexa-2,5-diene-1,4-dione has a molecular weight of 267.28 g/mol, XLogP of 2.58, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-methoxy-2-methyl-1H-indol-3-yl)cyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 175479256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).