(4aR,9bR)-8-fluoro-5-(4-fluorophenyl)-2-[(E)-4-(4-fluorophenyl)but-3-enyl]-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole

C27H25F3N2 — CID 12666055

IUPAC(4aR,9bR)-8-fluoro-5-(4-fluorophenyl)-2-[(E)-4-(4-fluorophenyl)but-3-enyl]-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole
SMILESFc1ccc(/C=C/CCN2CC[C@@H]3[C@@H](C2)c2cc(F)ccc2N3c2ccc(F)cc2)cc1
InChIInChI=1S/C27H25F3N2/c28-20-6-4-19(5-7-20)3-1-2-15-31-16-14-27-25(18-31)24-17-22(30)10-13-26(24)32(27)23-11-8-21(29)9-12-23/h1,3-13,17,25,27H,2,14-16,18H2/b3-1+/t25-,27+/m0/s1
InChIKeyXHWVVKJJQIEKLC-ULBOXCRCSA-N
MW434.51 g/mol
LogP6.52
Rot. Bonds5

About (4aR,9bR)-8-fluoro-5-(4-fluorophenyl)-2-[(E)-4-(4-fluorophenyl)but-3-enyl]-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole

(4aR,9bR)-8-fluoro-5-(4-fluorophenyl)-2-[(E)-4-(4-fluorophenyl)but-3-enyl]-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole (PubChem CID 12666055) has the molecular formula C27H25F3N2 and a molecular weight of 434.51 g/mol. Its IUPAC name is (4aR,9bR)-8-fluoro-5-(4-fluorophenyl)-2-[(E)-4-(4-fluorophenyl)but-3-enyl]-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole.

Molecular Properties

Compound Name(4aR,9bR)-8-fluoro-5-(4-fluorophenyl)-2-[(E)-4-(4-fluorophenyl)but-3-enyl]-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole
PubChem CID12666055
Molecular FormulaC27H25F3N2
Molecular Weight434.51 g/mol
Exact Mass434.20
IUPAC Name(4aR,9bR)-8-fluoro-5-(4-fluorophenyl)-2-[(E)-4-(4-fluorophenyl)but-3-enyl]-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole
SMILESFc1ccc(/C=C/CCN2CC[C@@H]3[C@@H](C2)c2cc(F)ccc2N3c2ccc(F)cc2)cc1
InChIInChI=1S/C27H25F3N2/c28-20-6-4-19(5-7-20)3-1-2-15-31-16-14-27-25(18-31)24-17-22(30)10-13-26(24)32(27)23-11-8-21(29)9-12-23/h1,3-13,17,25,27H,2,14-16,18H2/b3-1+/t25-,27+/m0/s1
InChIKeyXHWVVKJJQIEKLC-ULBOXCRCSA-N
XLogP6.52
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.51
LogP ≤ 56.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (4aR,9bR)-8-fluoro-5-(4-fluorophenyl)-2-[(E)-4-(4-fluorophenyl)but-3-enyl]-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4aR,9bR)-8-fluoro-5-(4-fluorophenyl)-2-[(E)-4-(4-fluorophenyl)but-3-enyl]-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole?
The IUPAC name of (4aR,9bR)-8-fluoro-5-(4-fluorophenyl)-2-[(E)-4-(4-fluorophenyl)but-3-enyl]-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole (CID 12666055) is (4aR,9bR)-8-fluoro-5-(4-fluorophenyl)-2-[(E)-4-(4-fluorophenyl)but-3-enyl]-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole.
What is the SMILES notation for (4aR,9bR)-8-fluoro-5-(4-fluorophenyl)-2-[(E)-4-(4-fluorophenyl)but-3-enyl]-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole?
The canonical SMILES for (4aR,9bR)-8-fluoro-5-(4-fluorophenyl)-2-[(E)-4-(4-fluorophenyl)but-3-enyl]-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole is Fc1ccc(/C=C/CCN2CC[C@@H]3[C@@H](C2)c2cc(F)ccc2N3c2ccc(F)cc2)cc1.
What is the InChIKey of (4aR,9bR)-8-fluoro-5-(4-fluorophenyl)-2-[(E)-4-(4-fluorophenyl)but-3-enyl]-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole?
The InChIKey is XHWVVKJJQIEKLC-ULBOXCRCSA-N. The full InChI is InChI=1S/C27H25F3N2/c28-20-6-4-19(5-7-20)3-1-2-15-31-16-14-27-25(18-31)24-17-22(30)10-13-26(24)32(27)23-11-8-21(29)9-12-23/h1,3-13,17,25,27H,2,14-16,18H2/b3-1+/t25-,27+/m0/s1.
What are the key properties of (4aR,9bR)-8-fluoro-5-(4-fluorophenyl)-2-[(E)-4-(4-fluorophenyl)but-3-enyl]-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole?
(4aR,9bR)-8-fluoro-5-(4-fluorophenyl)-2-[(E)-4-(4-fluorophenyl)but-3-enyl]-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole has a molecular weight of 434.51 g/mol, XLogP of 6.52, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,9bR)-8-fluoro-5-(4-fluorophenyl)-2-[(E)-4-(4-fluorophenyl)but-3-enyl]-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole is sourced from PubChem (CID 12666055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).