9-[2-[4-(6-fluoro-3a,7a-dihydro-1H-indol-3-yl)piperidin-1-yl]ethyl]-4-azatricyclo[5.3.1.04,11]undeca-1(10),7(11),8-trien-3-one

C25H28FN3O — CID 25013305

IUPAC9-[2-[4-(6-fluoro-3a,7a-dihydro-1H-indol-3-yl)piperidin-1-yl]ethyl]-4-azatricyclo[5.3.1.04,11]undeca-1(10),7(11),8-trien-3-one
SMILESO=C1Cc2cc(CCN3CCC(C4=CNC5C=C(F)C=CC45)CC3)cc3c2N1CC3
InChIInChI=1S/C25H28FN3O/c26-20-1-2-21-22(15-27-23(21)14-20)17-4-8-28(9-5-17)7-3-16-11-18-6-10-29-24(30)13-19(12-16)25(18)29/h1-2,11-12,14-15,17,21,23,27H,3-10,13H2
InChIKeyZWICFCMGSRLGGC-UHFFFAOYSA-N
MW405.52 g/mol
LogP3.28
Rot. Bonds4

About 9-[2-[4-(6-fluoro-3a,7a-dihydro-1H-indol-3-yl)piperidin-1-yl]ethyl]-4-azatricyclo[5.3.1.04,11]undeca-1(10),7(11),8-trien-3-one

9-[2-[4-(6-fluoro-3a,7a-dihydro-1H-indol-3-yl)piperidin-1-yl]ethyl]-4-azatricyclo[5.3.1.04,11]undeca-1(10),7(11),8-trien-3-one (PubChem CID 25013305) has the molecular formula C25H28FN3O and a molecular weight of 405.52 g/mol. Its IUPAC name is 9-[2-[4-(6-fluoro-3a,7a-dihydro-1H-indol-3-yl)piperidin-1-yl]ethyl]-4-azatricyclo[5.3.1.04,11]undeca-1(10),7(11),8-trien-3-one.

Molecular Properties

Compound Name9-[2-[4-(6-fluoro-3a,7a-dihydro-1H-indol-3-yl)piperidin-1-yl]ethyl]-4-azatricyclo[5.3.1.04,11]undeca-1(10),7(11),8-trien-3-one
PubChem CID25013305
Molecular FormulaC25H28FN3O
Molecular Weight405.52 g/mol
Exact Mass405.22
IUPAC Name9-[2-[4-(6-fluoro-3a,7a-dihydro-1H-indol-3-yl)piperidin-1-yl]ethyl]-4-azatricyclo[5.3.1.04,11]undeca-1(10),7(11),8-trien-3-one
SMILESO=C1Cc2cc(CCN3CCC(C4=CNC5C=C(F)C=CC45)CC3)cc3c2N1CC3
InChIInChI=1S/C25H28FN3O/c26-20-1-2-21-22(15-27-23(21)14-20)17-4-8-28(9-5-17)7-3-16-11-18-6-10-29-24(30)13-19(12-16)25(18)29/h1-2,11-12,14-15,17,21,23,27H,3-10,13H2
InChIKeyZWICFCMGSRLGGC-UHFFFAOYSA-N
XLogP3.28
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.52
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 9-[2-[4-(6-fluoro-3a,7a-dihydro-1H-indol-3-yl)piperidin-1-yl]ethyl]-4-azatricyclo[5.3.1.04,11]undeca-1(10),7(11),8-trien-3-one?
The IUPAC name of 9-[2-[4-(6-fluoro-3a,7a-dihydro-1H-indol-3-yl)piperidin-1-yl]ethyl]-4-azatricyclo[5.3.1.04,11]undeca-1(10),7(11),8-trien-3-one (CID 25013305) is 9-[2-[4-(6-fluoro-3a,7a-dihydro-1H-indol-3-yl)piperidin-1-yl]ethyl]-4-azatricyclo[5.3.1.04,11]undeca-1(10),7(11),8-trien-3-one.
What is the SMILES notation for 9-[2-[4-(6-fluoro-3a,7a-dihydro-1H-indol-3-yl)piperidin-1-yl]ethyl]-4-azatricyclo[5.3.1.04,11]undeca-1(10),7(11),8-trien-3-one?
The canonical SMILES for 9-[2-[4-(6-fluoro-3a,7a-dihydro-1H-indol-3-yl)piperidin-1-yl]ethyl]-4-azatricyclo[5.3.1.04,11]undeca-1(10),7(11),8-trien-3-one is O=C1Cc2cc(CCN3CCC(C4=CNC5C=C(F)C=CC45)CC3)cc3c2N1CC3.
What is the InChIKey of 9-[2-[4-(6-fluoro-3a,7a-dihydro-1H-indol-3-yl)piperidin-1-yl]ethyl]-4-azatricyclo[5.3.1.04,11]undeca-1(10),7(11),8-trien-3-one?
The InChIKey is ZWICFCMGSRLGGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28FN3O/c26-20-1-2-21-22(15-27-23(21)14-20)17-4-8-28(9-5-17)7-3-16-11-18-6-10-29-24(30)13-19(12-16)25(18)29/h1-2,11-12,14-15,17,21,23,27H,3-10,13H2.
What are the key properties of 9-[2-[4-(6-fluoro-3a,7a-dihydro-1H-indol-3-yl)piperidin-1-yl]ethyl]-4-azatricyclo[5.3.1.04,11]undeca-1(10),7(11),8-trien-3-one?
9-[2-[4-(6-fluoro-3a,7a-dihydro-1H-indol-3-yl)piperidin-1-yl]ethyl]-4-azatricyclo[5.3.1.04,11]undeca-1(10),7(11),8-trien-3-one has a molecular weight of 405.52 g/mol, XLogP of 3.28, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[2-[4-(6-fluoro-3a,7a-dihydro-1H-indol-3-yl)piperidin-1-yl]ethyl]-4-azatricyclo[5.3.1.04,11]undeca-1(10),7(11),8-trien-3-one is sourced from PubChem (CID 25013305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).