[8-fluoro-5-(4-methylphenyl)-1-propyl-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl] acetate

C23H24FNO3 — CID 91220763

IUPAC[8-fluoro-5-(4-methylphenyl)-1-propyl-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl] acetate
SMILESCCCC1(OC(C)=O)OCCc2c1[nH]c1c(F)ccc(-c3ccc(C)cc3)c21
InChIInChI=1S/C23H24FNO3/c1-4-12-23(28-15(3)26)22-18(11-13-27-23)20-17(9-10-19(24)21(20)25-22)16-7-5-14(2)6-8-16/h5-10,25H,4,11-13H2,1-3H3
InChIKeyBGQPGAQIWDGWOB-UHFFFAOYSA-N
MW381.45 g/mol
LogP5.37
Rot. Bonds4

About [8-fluoro-5-(4-methylphenyl)-1-propyl-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl] acetate

[8-fluoro-5-(4-methylphenyl)-1-propyl-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl] acetate (PubChem CID 91220763) has the molecular formula C23H24FNO3 and a molecular weight of 381.45 g/mol. Its IUPAC name is [8-fluoro-5-(4-methylphenyl)-1-propyl-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl] acetate.

Molecular Properties

Compound Name[8-fluoro-5-(4-methylphenyl)-1-propyl-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl] acetate
PubChem CID91220763
Molecular FormulaC23H24FNO3
Molecular Weight381.45 g/mol
Exact Mass381.17
IUPAC Name[8-fluoro-5-(4-methylphenyl)-1-propyl-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl] acetate
SMILESCCCC1(OC(C)=O)OCCc2c1[nH]c1c(F)ccc(-c3ccc(C)cc3)c21
InChIInChI=1S/C23H24FNO3/c1-4-12-23(28-15(3)26)22-18(11-13-27-23)20-17(9-10-19(24)21(20)25-22)16-7-5-14(2)6-8-16/h5-10,25H,4,11-13H2,1-3H3
InChIKeyBGQPGAQIWDGWOB-UHFFFAOYSA-N
XLogP5.37
TPSA51.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.45
LogP ≤ 55.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze [8-fluoro-5-(4-methylphenyl)-1-propyl-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl] acetate with MolForge

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Related Compounds

(5-chloro-8-methyl-1-propyl-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl) acetate
CID 91041383
(5,8-dibromo-1-propyl-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl) acetate
CID 91370834
[1-butyl-8-methyl-5-(trifluoromethyl)-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl] acetate
CID 91411087
ethyl 2-(5-cyano-8-fluoro-1-propyl-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl)acetate
CID 23401462
(5-bromo-1-butyl-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl) acetate
CID 90723696
(1-butyl-5-chloro-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl) acetate
CID 91106952
2-[8-fluoro-1-propyl-5-(trifluoromethyl)-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl]acetic acid
CID 21099105
[5-cyano-1-(cyclobutadienyl)-8-fluoro-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl] acetate
CID 90834485
[5,8-dichloro-1-(cyclopentylmethyl)-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl] acetate
CID 90798243
2-(1-ethyl-5-fluoro-8-methyl-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl)acetic acid
CID 21099131
2-[8-methyl-1-propyl-5-(trifluoromethyl)-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl]acetic acid
CID 21099109
2-(8-phenyl-1-propyl-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl)acetic acid
CID 10427904

Frequently Asked Questions

What is the IUPAC name of [8-fluoro-5-(4-methylphenyl)-1-propyl-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl] acetate?
The IUPAC name of [8-fluoro-5-(4-methylphenyl)-1-propyl-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl] acetate (CID 91220763) is [8-fluoro-5-(4-methylphenyl)-1-propyl-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl] acetate.
What is the SMILES notation for [8-fluoro-5-(4-methylphenyl)-1-propyl-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl] acetate?
The canonical SMILES for [8-fluoro-5-(4-methylphenyl)-1-propyl-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl] acetate is CCCC1(OC(C)=O)OCCc2c1[nH]c1c(F)ccc(-c3ccc(C)cc3)c21.
What is the InChIKey of [8-fluoro-5-(4-methylphenyl)-1-propyl-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl] acetate?
The InChIKey is BGQPGAQIWDGWOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24FNO3/c1-4-12-23(28-15(3)26)22-18(11-13-27-23)20-17(9-10-19(24)21(20)25-22)16-7-5-14(2)6-8-16/h5-10,25H,4,11-13H2,1-3H3.
What are the key properties of [8-fluoro-5-(4-methylphenyl)-1-propyl-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl] acetate?
[8-fluoro-5-(4-methylphenyl)-1-propyl-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl] acetate has a molecular weight of 381.45 g/mol, XLogP of 5.37, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [8-fluoro-5-(4-methylphenyl)-1-propyl-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl] acetate is sourced from PubChem (CID 91220763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).