1-[4-[(4aR,9bR)-8-fluoro-5-(4-fluorophenyl)-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-2-yl]butyl]pyrrole-2,5-diol

C25H27F2N3O2 — CID 57178331

IUPAC1-[4-[(4aR,9bR)-8-fluoro-5-(4-fluorophenyl)-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-2-yl]butyl]pyrrole-2,5-diol
SMILESOc1ccc(O)n1CCCCN1CC[C@@H]2[C@@H](C1)c1cc(F)ccc1N2c1ccc(F)cc1
InChIInChI=1S/C25H27F2N3O2/c26-17-3-6-19(7-4-17)30-22-8-5-18(27)15-20(22)21-16-28(14-11-23(21)30)12-1-2-13-29-24(31)9-10-25(29)32/h3-10,15,21,23,31-32H,1-2,11-14,16H2/t21-,23+/m0/s1
InChIKeyULSNCTZZTZCZDW-JTHBVZDNSA-N
MW439.51 g/mol
LogP4.97
Rot. Bonds6

About 1-[4-[(4aR,9bR)-8-fluoro-5-(4-fluorophenyl)-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-2-yl]butyl]pyrrole-2,5-diol

1-[4-[(4aR,9bR)-8-fluoro-5-(4-fluorophenyl)-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-2-yl]butyl]pyrrole-2,5-diol (PubChem CID 57178331) has the molecular formula C25H27F2N3O2 and a molecular weight of 439.51 g/mol. Its IUPAC name is 1-[4-[(4aR,9bR)-8-fluoro-5-(4-fluorophenyl)-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-2-yl]butyl]pyrrole-2,5-diol.

Molecular Properties

Compound Name1-[4-[(4aR,9bR)-8-fluoro-5-(4-fluorophenyl)-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-2-yl]butyl]pyrrole-2,5-diol
PubChem CID57178331
Molecular FormulaC25H27F2N3O2
Molecular Weight439.51 g/mol
Exact Mass439.21
IUPAC Name1-[4-[(4aR,9bR)-8-fluoro-5-(4-fluorophenyl)-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-2-yl]butyl]pyrrole-2,5-diol
SMILESOc1ccc(O)n1CCCCN1CC[C@@H]2[C@@H](C1)c1cc(F)ccc1N2c1ccc(F)cc1
InChIInChI=1S/C25H27F2N3O2/c26-17-3-6-19(7-4-17)30-22-8-5-18(27)15-20(22)21-16-28(14-11-23(21)30)12-1-2-13-29-24(31)9-10-25(29)32/h3-10,15,21,23,31-32H,1-2,11-14,16H2/t21-,23+/m0/s1
InChIKeyULSNCTZZTZCZDW-JTHBVZDNSA-N
XLogP4.97
TPSA51.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.51
LogP ≤ 54.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-[4-[(4aR,9bR)-8-fluoro-5-(4-fluorophenyl)-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-2-yl]butyl]pyrrole-2,5-diol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[(8-fluoro-5-octyl-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl)methyl]phenol
CID 118274846
3-[2-(Trifluoromethyl)phenyl]-1-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]pyrrole-2,5-diol
CID 90940790
1-[4-[4-[3-(Trifluoromethyl)phenyl]piperazin-1-yl]cyclohexyl]pyrrole-2,5-diol
CID 91433845
2-[2-[4-(2-Fluorophenyl)piperazin-1-yl]ethyl]-4,6-dimethylidene-5-phenylpyrrolo[3,4-c]pyrrole-1,3-diol
CID 91525659
1-[4-[8-fluoro-5-(4-fluorophenyl)-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-2-yl]butyl]indol-2-ol
CID 20469943
1-[4-[8-fluoro-5-(4-fluorophenyl)-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-2-yl]butyl]pyrrol-2-ol
CID 20469989
1-[4-[(4aR,9bR)-8-fluoro-5-(4-fluorophenyl)-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-2-yl]butyl]indol-2-ol
CID 22820723
1-[4-[(4aR,9bR)-8-fluoro-5-(4-fluorophenyl)-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-2-yl]butyl]pyrrol-2-ol
CID 22820724
2-[4-[4-[3-(Trifluoromethyl)phenyl]piperazin-1-yl]butyl]-4,5,6,7-tetrahydroisoindole-1,3-diol
CID 53667579
1-[3-[4-[3-(Trifluoromethyl)phenyl]piperazin-1-yl]propyl]pyrrole-2,5-diol
CID 53740704
2-[3-[4-[3-(Trifluoromethyl)phenyl]piperazin-1-yl]propyl]-4,5,6,7-tetrahydroisoindole-1,3-diol
CID 53783555
1-[(4-Fluorophenyl)-piperidin-4-ylmethyl]pyrrole-2,5-diol
CID 53871984

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(4aR,9bR)-8-fluoro-5-(4-fluorophenyl)-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-2-yl]butyl]pyrrole-2,5-diol?
The IUPAC name of 1-[4-[(4aR,9bR)-8-fluoro-5-(4-fluorophenyl)-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-2-yl]butyl]pyrrole-2,5-diol (CID 57178331) is 1-[4-[(4aR,9bR)-8-fluoro-5-(4-fluorophenyl)-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-2-yl]butyl]pyrrole-2,5-diol.
What is the SMILES notation for 1-[4-[(4aR,9bR)-8-fluoro-5-(4-fluorophenyl)-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-2-yl]butyl]pyrrole-2,5-diol?
The canonical SMILES for 1-[4-[(4aR,9bR)-8-fluoro-5-(4-fluorophenyl)-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-2-yl]butyl]pyrrole-2,5-diol is Oc1ccc(O)n1CCCCN1CC[C@@H]2[C@@H](C1)c1cc(F)ccc1N2c1ccc(F)cc1.
What is the InChIKey of 1-[4-[(4aR,9bR)-8-fluoro-5-(4-fluorophenyl)-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-2-yl]butyl]pyrrole-2,5-diol?
The InChIKey is ULSNCTZZTZCZDW-JTHBVZDNSA-N. The full InChI is InChI=1S/C25H27F2N3O2/c26-17-3-6-19(7-4-17)30-22-8-5-18(27)15-20(22)21-16-28(14-11-23(21)30)12-1-2-13-29-24(31)9-10-25(29)32/h3-10,15,21,23,31-32H,1-2,11-14,16H2/t21-,23+/m0/s1.
What are the key properties of 1-[4-[(4aR,9bR)-8-fluoro-5-(4-fluorophenyl)-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-2-yl]butyl]pyrrole-2,5-diol?
1-[4-[(4aR,9bR)-8-fluoro-5-(4-fluorophenyl)-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-2-yl]butyl]pyrrole-2,5-diol has a molecular weight of 439.51 g/mol, XLogP of 4.97, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(4aR,9bR)-8-fluoro-5-(4-fluorophenyl)-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-2-yl]butyl]pyrrole-2,5-diol is sourced from PubChem (CID 57178331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).