1-[2-[4-[(5-fluoro-1H-indol-3-yl)methyl]piperidin-1-yl]ethyl]benzo[cd]indol-2-one

C27H26FN3O — CID 15646709

IUPAC1-[2-[4-[(5-fluoro-1H-indol-3-yl)methyl]piperidin-1-yl]ethyl]benzo[cd]indol-2-one
SMILESO=C1c2cccc3cccc(c23)N1CCN1CCC(Cc2c[nH]c3ccc(F)cc23)CC1
InChIInChI=1S/C27H26FN3O/c28-21-7-8-24-23(16-21)20(17-29-24)15-18-9-11-30(12-10-18)13-14-31-25-6-2-4-19-3-1-5-22(26(19)25)27(31)32/h1-8,16-18,29H,9-15H2
InChIKeyWRHKYIREOIGMLR-UHFFFAOYSA-N
MW427.52 g/mol
LogP5.38
Rot. Bonds5

About 1-[2-[4-[(5-fluoro-1H-indol-3-yl)methyl]piperidin-1-yl]ethyl]benzo[cd]indol-2-one

1-[2-[4-[(5-fluoro-1H-indol-3-yl)methyl]piperidin-1-yl]ethyl]benzo[cd]indol-2-one (PubChem CID 15646709) has the molecular formula C27H26FN3O and a molecular weight of 427.52 g/mol. Its IUPAC name is 1-[2-[4-[(5-fluoro-1H-indol-3-yl)methyl]piperidin-1-yl]ethyl]benzo[cd]indol-2-one.

Molecular Properties

Compound Name1-[2-[4-[(5-fluoro-1H-indol-3-yl)methyl]piperidin-1-yl]ethyl]benzo[cd]indol-2-one
PubChem CID15646709
Molecular FormulaC27H26FN3O
Molecular Weight427.52 g/mol
Exact Mass427.21
IUPAC Name1-[2-[4-[(5-fluoro-1H-indol-3-yl)methyl]piperidin-1-yl]ethyl]benzo[cd]indol-2-one
SMILESO=C1c2cccc3cccc(c23)N1CCN1CCC(Cc2c[nH]c3ccc(F)cc23)CC1
InChIInChI=1S/C27H26FN3O/c28-21-7-8-24-23(16-21)20(17-29-24)15-18-9-11-30(12-10-18)13-14-31-25-6-2-4-19-3-1-5-22(26(19)25)27(31)32/h1-8,16-18,29H,9-15H2
InChIKeyWRHKYIREOIGMLR-UHFFFAOYSA-N
XLogP5.38
TPSA39.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.52
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-[(5-fluoro-1H-indol-3-yl)methyl]piperidin-1-yl]ethyl]benzo[cd]indol-2-one?
The IUPAC name of 1-[2-[4-[(5-fluoro-1H-indol-3-yl)methyl]piperidin-1-yl]ethyl]benzo[cd]indol-2-one (CID 15646709) is 1-[2-[4-[(5-fluoro-1H-indol-3-yl)methyl]piperidin-1-yl]ethyl]benzo[cd]indol-2-one.
What is the SMILES notation for 1-[2-[4-[(5-fluoro-1H-indol-3-yl)methyl]piperidin-1-yl]ethyl]benzo[cd]indol-2-one?
The canonical SMILES for 1-[2-[4-[(5-fluoro-1H-indol-3-yl)methyl]piperidin-1-yl]ethyl]benzo[cd]indol-2-one is O=C1c2cccc3cccc(c23)N1CCN1CCC(Cc2c[nH]c3ccc(F)cc23)CC1.
What is the InChIKey of 1-[2-[4-[(5-fluoro-1H-indol-3-yl)methyl]piperidin-1-yl]ethyl]benzo[cd]indol-2-one?
The InChIKey is WRHKYIREOIGMLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26FN3O/c28-21-7-8-24-23(16-21)20(17-29-24)15-18-9-11-30(12-10-18)13-14-31-25-6-2-4-19-3-1-5-22(26(19)25)27(31)32/h1-8,16-18,29H,9-15H2.
What are the key properties of 1-[2-[4-[(5-fluoro-1H-indol-3-yl)methyl]piperidin-1-yl]ethyl]benzo[cd]indol-2-one?
1-[2-[4-[(5-fluoro-1H-indol-3-yl)methyl]piperidin-1-yl]ethyl]benzo[cd]indol-2-one has a molecular weight of 427.52 g/mol, XLogP of 5.38, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-[(5-fluoro-1H-indol-3-yl)methyl]piperidin-1-yl]ethyl]benzo[cd]indol-2-one is sourced from PubChem (CID 15646709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).