2-(4-fluorophenyl)sulfanyl-3-(4-methoxy-1H-indol-3-yl)naphthalene-1,4-dione

C25H16FNO3S — CID 138377375

IUPAC2-(4-fluorophenyl)sulfanyl-3-(4-methoxy-1H-indol-3-yl)naphthalene-1,4-dione
SMILESCOc1cccc2[nH]cc(C3=C(Sc4ccc(F)cc4)C(=O)c4ccccc4C3=O)c12
InChIInChI=1S/C25H16FNO3S/c1-30-20-8-4-7-19-21(20)18(13-27-19)22-23(28)16-5-2-3-6-17(16)24(29)25(22)31-15-11-9-14(26)10-12-15/h2-13,27H,1H3
InChIKeyTXMMROXIJSMXNV-UHFFFAOYSA-N
MW429.47 g/mol
LogP5.90
Rot. Bonds4

About 2-(4-fluorophenyl)sulfanyl-3-(4-methoxy-1H-indol-3-yl)naphthalene-1,4-dione

2-(4-fluorophenyl)sulfanyl-3-(4-methoxy-1H-indol-3-yl)naphthalene-1,4-dione (PubChem CID 138377375) has the molecular formula C25H16FNO3S and a molecular weight of 429.47 g/mol. Its IUPAC name is 2-(4-fluorophenyl)sulfanyl-3-(4-methoxy-1H-indol-3-yl)naphthalene-1,4-dione.

Molecular Properties

Compound Name2-(4-fluorophenyl)sulfanyl-3-(4-methoxy-1H-indol-3-yl)naphthalene-1,4-dione
PubChem CID138377375
Molecular FormulaC25H16FNO3S
Molecular Weight429.47 g/mol
Exact Mass429.08
IUPAC Name2-(4-fluorophenyl)sulfanyl-3-(4-methoxy-1H-indol-3-yl)naphthalene-1,4-dione
SMILESCOc1cccc2[nH]cc(C3=C(Sc4ccc(F)cc4)C(=O)c4ccccc4C3=O)c12
InChIInChI=1S/C25H16FNO3S/c1-30-20-8-4-7-19-21(20)18(13-27-19)22-23(28)16-5-2-3-6-17(16)24(29)25(22)31-15-11-9-14(26)10-12-15/h2-13,27H,1H3
InChIKeyTXMMROXIJSMXNV-UHFFFAOYSA-N
XLogP5.90
TPSA59.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.47
LogP ≤ 55.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-methoxy-3-naphthalen-1-yl-1H-indole
CID 91529110
3-fluoro-4-methoxy-1H-indole
CID 162696038
4-methoxy-1H-indole-3-sulfonyl chloride
CID 24749816
(3-bromo-2-fluorophenyl)-(4-methoxy-1H-indol-3-yl)methanone
CID 107950032
2-(3-fluorophenyl)sulfanyl-3-phenylinden-1-one
CID 132512444
2-(4-fluorophenyl)-1-(4-methoxy-1H-indol-3-yl)ethanone
CID 83164264
(3,5-difluorophenyl)-(4-methoxy-1H-indol-3-yl)methanone
CID 83164240
1-(2,5-difluorophenyl)-3-(2-methoxyphenyl)-4-phenylsulfanylpyrrole-2,5-dione
CID 110567821
1-(4-methoxy-1H-indol-3-yl)ethanol
CID 117194998
(1S)-1-(4-methoxy-1H-indol-3-yl)ethanol
CID 83173825
4-(2-fluoro-3-methoxyphenyl)sulfanylbenzoic acid
CID 154448195
(2-amino-5-fluorophenyl)-(4-methoxy-1H-indol-3-yl)methanone
CID 83166276

Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)sulfanyl-3-(4-methoxy-1H-indol-3-yl)naphthalene-1,4-dione?
The IUPAC name of 2-(4-fluorophenyl)sulfanyl-3-(4-methoxy-1H-indol-3-yl)naphthalene-1,4-dione (CID 138377375) is 2-(4-fluorophenyl)sulfanyl-3-(4-methoxy-1H-indol-3-yl)naphthalene-1,4-dione.
What is the SMILES notation for 2-(4-fluorophenyl)sulfanyl-3-(4-methoxy-1H-indol-3-yl)naphthalene-1,4-dione?
The canonical SMILES for 2-(4-fluorophenyl)sulfanyl-3-(4-methoxy-1H-indol-3-yl)naphthalene-1,4-dione is COc1cccc2[nH]cc(C3=C(Sc4ccc(F)cc4)C(=O)c4ccccc4C3=O)c12.
What is the InChIKey of 2-(4-fluorophenyl)sulfanyl-3-(4-methoxy-1H-indol-3-yl)naphthalene-1,4-dione?
The InChIKey is TXMMROXIJSMXNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H16FNO3S/c1-30-20-8-4-7-19-21(20)18(13-27-19)22-23(28)16-5-2-3-6-17(16)24(29)25(22)31-15-11-9-14(26)10-12-15/h2-13,27H,1H3.
What are the key properties of 2-(4-fluorophenyl)sulfanyl-3-(4-methoxy-1H-indol-3-yl)naphthalene-1,4-dione?
2-(4-fluorophenyl)sulfanyl-3-(4-methoxy-1H-indol-3-yl)naphthalene-1,4-dione has a molecular weight of 429.47 g/mol, XLogP of 5.90, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)sulfanyl-3-(4-methoxy-1H-indol-3-yl)naphthalene-1,4-dione is sourced from PubChem (CID 138377375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).