1-[5-(8-fluoro-1,3,4,5-tetrahydrothiopyrano[4,3-b]indol-9-yl)-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one

C23H21FN2OS — CID 175838761

IUPAC1-[5-(8-fluoro-1,3,4,5-tetrahydrothiopyrano[4,3-b]indol-9-yl)-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCc2c(cccc2-c2c(F)ccc3[nH]c4c(c23)CSCC4)C1
InChIInChI=1S/C23H21FN2OS/c1-2-21(27)26-10-8-15-14(12-26)4-3-5-16(15)22-18(24)6-7-20-23(22)17-13-28-11-9-19(17)25-20/h2-7,25H,1,8-13H2
InChIKeyGXLMQZOPGUQFFT-UHFFFAOYSA-N
MW392.50 g/mol
LogP4.83
Rot. Bonds2

About 1-[5-(8-fluoro-1,3,4,5-tetrahydrothiopyrano[4,3-b]indol-9-yl)-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one

1-[5-(8-fluoro-1,3,4,5-tetrahydrothiopyrano[4,3-b]indol-9-yl)-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one (PubChem CID 175838761) has the molecular formula C23H21FN2OS and a molecular weight of 392.50 g/mol. Its IUPAC name is 1-[5-(8-fluoro-1,3,4,5-tetrahydrothiopyrano[4,3-b]indol-9-yl)-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[5-(8-fluoro-1,3,4,5-tetrahydrothiopyrano[4,3-b]indol-9-yl)-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one
PubChem CID175838761
Molecular FormulaC23H21FN2OS
Molecular Weight392.50 g/mol
Exact Mass392.14
IUPAC Name1-[5-(8-fluoro-1,3,4,5-tetrahydrothiopyrano[4,3-b]indol-9-yl)-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCc2c(cccc2-c2c(F)ccc3[nH]c4c(c23)CSCC4)C1
InChIInChI=1S/C23H21FN2OS/c1-2-21(27)26-10-8-15-14(12-26)4-3-5-16(15)22-18(24)6-7-20-23(22)17-13-28-11-9-19(17)25-20/h2-7,25H,1,8-13H2
InChIKeyGXLMQZOPGUQFFT-UHFFFAOYSA-N
XLogP4.83
TPSA36.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.50
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 1-[5-(8-fluoro-1,3,4,5-tetrahydrothiopyrano[4,3-b]indol-9-yl)-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one with MolForge

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Related Compounds

3,6,6-trifluoro-4-(2-prop-2-enoyl-3,4-dihydro-1H-isoquinolin-5-yl)-5,7,8,9-tetrahydrocarbazole-1-carboxamide
CID 130362836
5-fluoro-2-(4-fluorophenyl)-3-methyl-4-(2-prop-2-enoyl-3,4-dihydro-1H-isoquinolin-5-yl)-1H-indole-7-carboxamide
CID 121294159
1-[5-[7-[amino(hydroxy)methyl]-2,3,5-trimethyl-1H-pyrrolo[2,3-c]pyridin-4-yl]-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one
CID 138574645
2-[8-(2-amino-2-oxoethyl)-6-fluoro-5-(2-prop-2-enoyl-3,4-dihydro-1H-isoquinolin-5-yl)-9H-carbazol-2-yl]-N,N-dimethylacetamide
CID 153324832
1-(3-methylphenyl)-3-(2-prop-2-enoyl-3,4-dihydro-1H-isoquinolin-5-yl)urea
CID 166414355
3-cyano-5-fluoro-2-methyl-4-(2-prop-2-enoyl-3,4-dihydro-1H-isoquinolin-5-yl)-3a,7a-dihydro-1H-indole-7-carboxamide
CID 170002436
tert-butyl 5-[7-[amino(hydroxy)methyl]-5-fluoro-2,3-dimethyl-1H-indol-4-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 138742339
1-[8-(3-fluorophenoxy)-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one
CID 166130060
1-[7-(5-methoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one
CID 172889249
4-[2-(2-iminoacetyl)-3,4-dihydro-1H-isoquinolin-5-yl]-5-iodo-2,3-dimethyl-1H-indole-7-carboxamide
CID 121300351
phenyl-(10-phenyl-2,4,5,6-tetrahydro-1H-azepino[4,5-b]indol-3-yl)methanone
CID 22396899
1-[7-(4-fluoroanilino)-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one
CID 166130110

Frequently Asked Questions

What is the IUPAC name of 1-[5-(8-fluoro-1,3,4,5-tetrahydrothiopyrano[4,3-b]indol-9-yl)-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one?
The IUPAC name of 1-[5-(8-fluoro-1,3,4,5-tetrahydrothiopyrano[4,3-b]indol-9-yl)-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one (CID 175838761) is 1-[5-(8-fluoro-1,3,4,5-tetrahydrothiopyrano[4,3-b]indol-9-yl)-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[5-(8-fluoro-1,3,4,5-tetrahydrothiopyrano[4,3-b]indol-9-yl)-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one?
The canonical SMILES for 1-[5-(8-fluoro-1,3,4,5-tetrahydrothiopyrano[4,3-b]indol-9-yl)-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one is C=CC(=O)N1CCc2c(cccc2-c2c(F)ccc3[nH]c4c(c23)CSCC4)C1.
What is the InChIKey of 1-[5-(8-fluoro-1,3,4,5-tetrahydrothiopyrano[4,3-b]indol-9-yl)-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one?
The InChIKey is GXLMQZOPGUQFFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21FN2OS/c1-2-21(27)26-10-8-15-14(12-26)4-3-5-16(15)22-18(24)6-7-20-23(22)17-13-28-11-9-19(17)25-20/h2-7,25H,1,8-13H2.
What are the key properties of 1-[5-(8-fluoro-1,3,4,5-tetrahydrothiopyrano[4,3-b]indol-9-yl)-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one?
1-[5-(8-fluoro-1,3,4,5-tetrahydrothiopyrano[4,3-b]indol-9-yl)-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one has a molecular weight of 392.50 g/mol, XLogP of 4.83, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(8-fluoro-1,3,4,5-tetrahydrothiopyrano[4,3-b]indol-9-yl)-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one is sourced from PubChem (CID 175838761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).