7-(1H-indol-5-yl)-2,3-dimethoxythioxanthen-9-one

C23H17NO3S — CID 24747826

IUPAC7-(1H-indol-5-yl)-2,3-dimethoxythioxanthen-9-one
SMILESCOc1cc2sc3ccc(-c4ccc5[nH]ccc5c4)cc3c(=O)c2cc1OC
InChIInChI=1S/C23H17NO3S/c1-26-19-11-17-22(12-20(19)27-2)28-21-6-4-14(10-16(21)23(17)25)13-3-5-18-15(9-13)7-8-24-18/h3-12,24H,1-2H3
InChIKeyWJKGGTOGXZWIER-UHFFFAOYSA-N
MW387.46 g/mol
LogP5.58
Rot. Bonds3

About 7-(1H-indol-5-yl)-2,3-dimethoxythioxanthen-9-one

7-(1H-indol-5-yl)-2,3-dimethoxythioxanthen-9-one (PubChem CID 24747826) has the molecular formula C23H17NO3S and a molecular weight of 387.46 g/mol. Its IUPAC name is 7-(1H-indol-5-yl)-2,3-dimethoxythioxanthen-9-one.

Molecular Properties

Compound Name7-(1H-indol-5-yl)-2,3-dimethoxythioxanthen-9-one
PubChem CID24747826
Molecular FormulaC23H17NO3S
Molecular Weight387.46 g/mol
Exact Mass387.09
IUPAC Name7-(1H-indol-5-yl)-2,3-dimethoxythioxanthen-9-one
SMILESCOc1cc2sc3ccc(-c4ccc5[nH]ccc5c4)cc3c(=O)c2cc1OC
InChIInChI=1S/C23H17NO3S/c1-26-19-11-17-22(12-20(19)27-2)28-21-6-4-14(10-16(21)23(17)25)13-3-5-18-15(9-13)7-8-24-18/h3-12,24H,1-2H3
InChIKeyWJKGGTOGXZWIER-UHFFFAOYSA-N
XLogP5.58
TPSA51.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.46
LogP ≤ 55.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

(E)-3-(1H-indol-5-yl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 127049385
2,3-Dimethoxy-7-(2-pyridin-2-ylethynyl)thioxanthen-9-one
CID 24747906
(2E)-2-(1H-indol-5-ylmethylidene)-7-methoxy-3,4-dihydronaphthalen-1-one
CID 134156474
(E)-1-(3,4-dimethoxy-5-methylselanylphenyl)-3-(1H-indol-3-yl)-2-methylprop-2-en-1-one
CID 168269270
(E)-1-(3,4-dimethoxy-5-methylsulfanylphenyl)-3-(1H-indol-3-yl)prop-2-en-1-one
CID 168283733
(E)-1-(3,4-dimethoxy-5-methylsulfanylphenyl)-3-(6-methoxy-1H-indol-3-yl)prop-2-en-1-one
CID 168287064
(E)-1-(3,4-dimethoxy-5-methylsulfanylphenyl)-3-(1-methylindol-3-yl)prop-2-en-1-one
CID 168287339
N-[2-(1H-indol-3-ylsulfanyl)ethyl]-3,4-dimethoxybenzamide
CID 2156392
(E)-1-(3,4-dimethoxyphenyl)-3-(1H-indol-3-yl)prop-2-en-1-one
CID 10614672
(5R)-5-(3,4-dimethoxyphenyl)-3-(1H-indol-5-yl)cyclohex-2-en-1-one
CID 44143763
2-(3,4-Dimethoxyphenyl)-1-(4-((1H-indol-3-ylmethylene)amino)phenyl)-2-propen-1-one
CID 3021330
(E)-1-(3,4-dimethoxyphenyl)-3-(1H-indol-3-yl)-2-methylprop-2-en-1-one
CID 155591435

Frequently Asked Questions

What is the IUPAC name of 7-(1H-indol-5-yl)-2,3-dimethoxythioxanthen-9-one?
The IUPAC name of 7-(1H-indol-5-yl)-2,3-dimethoxythioxanthen-9-one (CID 24747826) is 7-(1H-indol-5-yl)-2,3-dimethoxythioxanthen-9-one.
What is the SMILES notation for 7-(1H-indol-5-yl)-2,3-dimethoxythioxanthen-9-one?
The canonical SMILES for 7-(1H-indol-5-yl)-2,3-dimethoxythioxanthen-9-one is COc1cc2sc3ccc(-c4ccc5[nH]ccc5c4)cc3c(=O)c2cc1OC.
What is the InChIKey of 7-(1H-indol-5-yl)-2,3-dimethoxythioxanthen-9-one?
The InChIKey is WJKGGTOGXZWIER-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17NO3S/c1-26-19-11-17-22(12-20(19)27-2)28-21-6-4-14(10-16(21)23(17)25)13-3-5-18-15(9-13)7-8-24-18/h3-12,24H,1-2H3.
What are the key properties of 7-(1H-indol-5-yl)-2,3-dimethoxythioxanthen-9-one?
7-(1H-indol-5-yl)-2,3-dimethoxythioxanthen-9-one has a molecular weight of 387.46 g/mol, XLogP of 5.58, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(1H-indol-5-yl)-2,3-dimethoxythioxanthen-9-one is sourced from PubChem (CID 24747826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).