3-chloro-4-(5-methoxy-1H-indol-3-yl)cyclobut-3-ene-1,2-dione

C13H8ClNO3 — CID 126480665

IUPAC3-chloro-4-(5-methoxy-1H-indol-3-yl)cyclobut-3-ene-1,2-dione
SMILESCOc1ccc2[nH]cc(-c3c(Cl)c(=O)c3=O)c2c1
InChIInChI=1S/C13H8ClNO3/c1-18-6-2-3-9-7(4-6)8(5-15-9)10-11(14)13(17)12(10)16/h2-5,15H,1H3
InChIKeyDCMHVXPGJHANAN-UHFFFAOYSA-N
MW261.66 g/mol
LogP2.09
Rot. Bonds2

About 3-chloro-4-(5-methoxy-1H-indol-3-yl)cyclobut-3-ene-1,2-dione

3-chloro-4-(5-methoxy-1H-indol-3-yl)cyclobut-3-ene-1,2-dione (PubChem CID 126480665) has the molecular formula C13H8ClNO3 and a molecular weight of 261.66 g/mol. Its IUPAC name is 3-chloro-4-(5-methoxy-1H-indol-3-yl)cyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name3-chloro-4-(5-methoxy-1H-indol-3-yl)cyclobut-3-ene-1,2-dione
PubChem CID126480665
Molecular FormulaC13H8ClNO3
Molecular Weight261.66 g/mol
Exact Mass261.02
IUPAC Name3-chloro-4-(5-methoxy-1H-indol-3-yl)cyclobut-3-ene-1,2-dione
SMILESCOc1ccc2[nH]cc(-c3c(Cl)c(=O)c3=O)c2c1
InChIInChI=1S/C13H8ClNO3/c1-18-6-2-3-9-7(4-6)8(5-15-9)10-11(14)13(17)12(10)16/h2-5,15H,1H3
InChIKeyDCMHVXPGJHANAN-UHFFFAOYSA-N
XLogP2.09
TPSA59.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.66
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-chloro-4-(5-methoxy-1H-indol-3-yl)cyclobut-3-ene-1,2-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(6-chloro-1H-indol-3-yl)-4-(5-methoxy-1H-indol-3-yl)pyrrole-2,5-dione
CID 22308775
6-chloro-3-(4-methoxyphenyl)-1H-quinolin-4-one
CID 166443646
6-methoxy-4-oxo-1H-quinoline-3-carbonyl chloride
CID 172818183
1-[(4-tert-butylphenyl)methyl]-3,4-bis(5-methoxy-1H-indol-3-yl)pyrrole-2,5-dione
CID 101149578
3-(4-bromo-1H-pyrrol-3-yl)-5-methoxy-1H-indole
CID 70291499
2-(5-methoxy-1H-indol-3-yl)benzaldehyde
CID 45485466
3,4-dichloro-6-methoxy-1H-quinolin-2-one
CID 110272519
3-(3,4-dimethoxyphenyl)sulfonyl-6-methoxy-1H-quinolin-4-one
CID 22425109
6-methoxy-3-(1-methyltetrazol-5-yl)-1H-quinolin-4-one
CID 135802407
3-bromo-5-methoxy-1H-indole;ethane
CID 145418707
5-chloro-4-(5-methoxy-1H-indol-3-yl)-N-methylpyrimidin-2-amine
CID 123591416
3-(5-methoxy-1H-indol-3-yl)-1-methyl-4-(1H-pyrrol-2-yl)pyrrole-2,5-dione
CID 23650713

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-(5-methoxy-1H-indol-3-yl)cyclobut-3-ene-1,2-dione?
The IUPAC name of 3-chloro-4-(5-methoxy-1H-indol-3-yl)cyclobut-3-ene-1,2-dione (CID 126480665) is 3-chloro-4-(5-methoxy-1H-indol-3-yl)cyclobut-3-ene-1,2-dione.
What is the SMILES notation for 3-chloro-4-(5-methoxy-1H-indol-3-yl)cyclobut-3-ene-1,2-dione?
The canonical SMILES for 3-chloro-4-(5-methoxy-1H-indol-3-yl)cyclobut-3-ene-1,2-dione is COc1ccc2[nH]cc(-c3c(Cl)c(=O)c3=O)c2c1.
What is the InChIKey of 3-chloro-4-(5-methoxy-1H-indol-3-yl)cyclobut-3-ene-1,2-dione?
The InChIKey is DCMHVXPGJHANAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8ClNO3/c1-18-6-2-3-9-7(4-6)8(5-15-9)10-11(14)13(17)12(10)16/h2-5,15H,1H3.
What are the key properties of 3-chloro-4-(5-methoxy-1H-indol-3-yl)cyclobut-3-ene-1,2-dione?
3-chloro-4-(5-methoxy-1H-indol-3-yl)cyclobut-3-ene-1,2-dione has a molecular weight of 261.66 g/mol, XLogP of 2.09, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-(5-methoxy-1H-indol-3-yl)cyclobut-3-ene-1,2-dione is sourced from PubChem (CID 126480665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).