2a-[4-[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]butyl]-1,3,4,5-tetrahydrobenzo[cd]indol-2-one

C26H29FN2O — CID 11025847

IUPAC2a-[4-[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]butyl]-1,3,4,5-tetrahydrobenzo[cd]indol-2-one
SMILESO=C1Nc2cccc3c2C1(CCCCN1CC=C(c2ccc(F)cc2)CC1)CCC3
InChIInChI=1S/C26H29FN2O/c27-22-10-8-19(9-11-22)20-12-17-29(18-13-20)16-2-1-14-26-15-4-6-21-5-3-7-23(24(21)26)28-25(26)30/h3,5,7-12H,1-2,4,6,13-18H2,(H,28,30)
InChIKeyWFTIQBHOHOELTR-UHFFFAOYSA-N
MW404.53 g/mol
LogP5.31
Rot. Bonds6

About 2a-[4-[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]butyl]-1,3,4,5-tetrahydrobenzo[cd]indol-2-one

2a-[4-[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]butyl]-1,3,4,5-tetrahydrobenzo[cd]indol-2-one (PubChem CID 11025847) has the molecular formula C26H29FN2O and a molecular weight of 404.53 g/mol. Its IUPAC name is 2a-[4-[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]butyl]-1,3,4,5-tetrahydrobenzo[cd]indol-2-one.

Molecular Properties

Compound Name2a-[4-[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]butyl]-1,3,4,5-tetrahydrobenzo[cd]indol-2-one
PubChem CID11025847
Molecular FormulaC26H29FN2O
Molecular Weight404.53 g/mol
Exact Mass404.23
IUPAC Name2a-[4-[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]butyl]-1,3,4,5-tetrahydrobenzo[cd]indol-2-one
SMILESO=C1Nc2cccc3c2C1(CCCCN1CC=C(c2ccc(F)cc2)CC1)CCC3
InChIInChI=1S/C26H29FN2O/c27-22-10-8-19(9-11-22)20-12-17-29(18-13-20)16-2-1-14-26-15-4-6-21-5-3-7-23(24(21)26)28-25(26)30/h3,5,7-12H,1-2,4,6,13-18H2,(H,28,30)
InChIKeyWFTIQBHOHOELTR-UHFFFAOYSA-N
XLogP5.31
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.53
LogP ≤ 55.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2a-[4-[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]butyl]-1,3,4,5-tetrahydrobenzo[cd]indol-2-one?
The IUPAC name of 2a-[4-[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]butyl]-1,3,4,5-tetrahydrobenzo[cd]indol-2-one (CID 11025847) is 2a-[4-[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]butyl]-1,3,4,5-tetrahydrobenzo[cd]indol-2-one.
What is the SMILES notation for 2a-[4-[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]butyl]-1,3,4,5-tetrahydrobenzo[cd]indol-2-one?
The canonical SMILES for 2a-[4-[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]butyl]-1,3,4,5-tetrahydrobenzo[cd]indol-2-one is O=C1Nc2cccc3c2C1(CCCCN1CC=C(c2ccc(F)cc2)CC1)CCC3.
What is the InChIKey of 2a-[4-[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]butyl]-1,3,4,5-tetrahydrobenzo[cd]indol-2-one?
The InChIKey is WFTIQBHOHOELTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29FN2O/c27-22-10-8-19(9-11-22)20-12-17-29(18-13-20)16-2-1-14-26-15-4-6-21-5-3-7-23(24(21)26)28-25(26)30/h3,5,7-12H,1-2,4,6,13-18H2,(H,28,30).
What are the key properties of 2a-[4-[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]butyl]-1,3,4,5-tetrahydrobenzo[cd]indol-2-one?
2a-[4-[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]butyl]-1,3,4,5-tetrahydrobenzo[cd]indol-2-one has a molecular weight of 404.53 g/mol, XLogP of 5.31, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2a-[4-[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]butyl]-1,3,4,5-tetrahydrobenzo[cd]indol-2-one is sourced from PubChem (CID 11025847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).