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

C29H29F2N3O — CID 22820723

IUPAC1-[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
SMILESOc1cc2ccccc2n1CCCCN1CC[C@@H]2[C@@H](C1)c1cc(F)ccc1N2c1ccc(F)cc1
InChIInChI=1S/C29H29F2N3O/c30-21-7-10-23(11-8-21)34-27-12-9-22(31)18-24(27)25-19-32(16-13-28(25)34)14-3-4-15-33-26-6-2-1-5-20(26)17-29(33)35/h1-2,5-12,17-18,25,28,35H,3-4,13-16,19H2/t25-,28+/m0/s1
InChIKeyFJJSWFPMZSLWRW-LBNVMWSVSA-N
MW473.57 g/mol
LogP6.42
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]indol-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]indol-2-ol (PubChem CID 22820723) has the molecular formula C29H29F2N3O and a molecular weight of 473.57 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]indol-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]indol-2-ol
PubChem CID22820723
Molecular FormulaC29H29F2N3O
Molecular Weight473.57 g/mol
Exact Mass473.23
IUPAC Name1-[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
SMILESOc1cc2ccccc2n1CCCCN1CC[C@@H]2[C@@H](C1)c1cc(F)ccc1N2c1ccc(F)cc1
InChIInChI=1S/C29H29F2N3O/c30-21-7-10-23(11-8-21)34-27-12-9-22(31)18-24(27)25-19-32(16-13-28(25)34)14-3-4-15-33-26-6-2-1-5-20(26)17-29(33)35/h1-2,5-12,17-18,25,28,35H,3-4,13-16,19H2/t25-,28+/m0/s1
InChIKeyFJJSWFPMZSLWRW-LBNVMWSVSA-N
XLogP6.42
TPSA31.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.57
LogP ≤ 56.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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]indol-2-ol with MolForge

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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]indol-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]indol-2-ol (CID 22820723) is 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.
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]indol-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]indol-2-ol is Oc1cc2ccccc2n1CCCCN1CC[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]indol-2-ol?
The InChIKey is FJJSWFPMZSLWRW-LBNVMWSVSA-N. The full InChI is InChI=1S/C29H29F2N3O/c30-21-7-10-23(11-8-21)34-27-12-9-22(31)18-24(27)25-19-32(16-13-28(25)34)14-3-4-15-33-26-6-2-1-5-20(26)17-29(33)35/h1-2,5-12,17-18,25,28,35H,3-4,13-16,19H2/t25-,28+/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]indol-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]indol-2-ol has a molecular weight of 473.57 g/mol, XLogP of 6.42, 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]indol-2-ol is sourced from PubChem (CID 22820723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).