4-[(8-fluoro-5-octyl-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl)methyl]phenol

C26H33FN2O — CID 118274846

IUPAC4-[(8-fluoro-5-octyl-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl)methyl]phenol
SMILESCCCCCCCCn1c2c(c3cc(F)ccc31)CN(Cc1ccc(O)cc1)CC2
InChIInChI=1S/C26H33FN2O/c1-2-3-4-5-6-7-15-29-25-13-10-21(27)17-23(25)24-19-28(16-14-26(24)29)18-20-8-11-22(30)12-9-20/h8-13,17,30H,2-7,14-16,18-19H2,1H3
InChIKeyGEPRNAOLQKVJRV-UHFFFAOYSA-N
MW408.56 g/mol
LogP6.40
Rot. Bonds9

About 4-[(8-fluoro-5-octyl-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl)methyl]phenol

4-[(8-fluoro-5-octyl-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl)methyl]phenol (PubChem CID 118274846) has the molecular formula C26H33FN2O and a molecular weight of 408.56 g/mol. Its IUPAC name is 4-[(8-fluoro-5-octyl-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl)methyl]phenol.

Molecular Properties

Compound Name4-[(8-fluoro-5-octyl-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl)methyl]phenol
PubChem CID118274846
Molecular FormulaC26H33FN2O
Molecular Weight408.56 g/mol
Exact Mass408.26
IUPAC Name4-[(8-fluoro-5-octyl-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl)methyl]phenol
SMILESCCCCCCCCn1c2c(c3cc(F)ccc31)CN(Cc1ccc(O)cc1)CC2
InChIInChI=1S/C26H33FN2O/c1-2-3-4-5-6-7-15-29-25-13-10-21(27)17-23(25)24-19-28(16-14-26(24)29)18-20-8-11-22(30)12-9-20/h8-13,17,30H,2-7,14-16,18-19H2,1H3
InChIKeyGEPRNAOLQKVJRV-UHFFFAOYSA-N
XLogP6.40
TPSA28.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.56
LogP ≤ 56.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(8-fluoro-5-octyl-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl)methyl]phenol?
The IUPAC name of 4-[(8-fluoro-5-octyl-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl)methyl]phenol (CID 118274846) is 4-[(8-fluoro-5-octyl-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl)methyl]phenol.
What is the SMILES notation for 4-[(8-fluoro-5-octyl-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl)methyl]phenol?
The canonical SMILES for 4-[(8-fluoro-5-octyl-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl)methyl]phenol is CCCCCCCCn1c2c(c3cc(F)ccc31)CN(Cc1ccc(O)cc1)CC2.
What is the InChIKey of 4-[(8-fluoro-5-octyl-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl)methyl]phenol?
The InChIKey is GEPRNAOLQKVJRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33FN2O/c1-2-3-4-5-6-7-15-29-25-13-10-21(27)17-23(25)24-19-28(16-14-26(24)29)18-20-8-11-22(30)12-9-20/h8-13,17,30H,2-7,14-16,18-19H2,1H3.
What are the key properties of 4-[(8-fluoro-5-octyl-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl)methyl]phenol?
4-[(8-fluoro-5-octyl-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl)methyl]phenol has a molecular weight of 408.56 g/mol, XLogP of 6.40, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(8-fluoro-5-octyl-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl)methyl]phenol is sourced from PubChem (CID 118274846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).