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

C25H27F2N3O — CID 22820724

IUPAC1-[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
SMILESOc1cccn1CCCCN1CC[C@@H]2[C@@H](C1)c1cc(F)ccc1N2c1ccc(F)cc1
InChIInChI=1S/C25H27F2N3O/c26-18-5-8-20(9-6-18)30-23-10-7-19(27)16-21(23)22-17-28(15-11-24(22)30)12-1-2-13-29-14-3-4-25(29)31/h3-10,14,16,22,24,31H,1-2,11-13,15,17H2/t22-,24+/m0/s1
InChIKeyGSEDMIJUBKMIKG-LADGPHEKSA-N
MW423.51 g/mol
LogP5.26
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]pyrrol-2-ol

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 (PubChem CID 22820724) has the molecular formula C25H27F2N3O and a molecular weight of 423.51 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]pyrrol-2-ol.

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]pyrrol-2-ol
PubChem CID22820724
Molecular FormulaC25H27F2N3O
Molecular Weight423.51 g/mol
Exact Mass423.21
IUPAC Name1-[4-[(4aR,9bR)-8-fluoro-5-(4-fluorophenyl)-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-2-yl]butyl]pyrrol-2-ol
SMILESOc1cccn1CCCCN1CC[C@@H]2[C@@H](C1)c1cc(F)ccc1N2c1ccc(F)cc1
InChIInChI=1S/C25H27F2N3O/c26-18-5-8-20(9-6-18)30-23-10-7-19(27)16-21(23)22-17-28(15-11-24(22)30)12-1-2-13-29-14-3-4-25(29)31/h3-10,14,16,22,24,31H,1-2,11-13,15,17H2/t22-,24+/m0/s1
InChIKeyGSEDMIJUBKMIKG-LADGPHEKSA-N
XLogP5.26
TPSA31.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.51
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 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?
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]pyrrol-2-ol (CID 22820724) is 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.
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]pyrrol-2-ol?
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]pyrrol-2-ol is Oc1cccn1CCCCN1CC[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]pyrrol-2-ol?
The InChIKey is GSEDMIJUBKMIKG-LADGPHEKSA-N. The full InChI is InChI=1S/C25H27F2N3O/c26-18-5-8-20(9-6-18)30-23-10-7-19(27)16-21(23)22-17-28(15-11-24(22)30)12-1-2-13-29-14-3-4-25(29)31/h3-10,14,16,22,24,31H,1-2,11-13,15,17H2/t22-,24+/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]pyrrol-2-ol?
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 has a molecular weight of 423.51 g/mol, XLogP of 5.26, 6 rotatable bonds, 1 hydrogen bond donors, and 4 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]pyrrol-2-ol is sourced from PubChem (CID 22820724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).