4-[(4aR,9bS)-5-acetyl-8-methyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-2-yl]-1-(4-fluorophenyl)butan-1-one;(Z)-but-2-enedioic acid

C28H31FN2O6 — CID 90669758

IUPAC4-[(4aR,9bS)-5-acetyl-8-methyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-2-yl]-1-(4-fluorophenyl)butan-1-one;(Z)-but-2-enedioic acid
SMILESCC(=O)N1c2ccc(C)cc2[C@H]2CN(CCCC(=O)c3ccc(F)cc3)CC[C@H]21.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C24H27FN2O2.C4H4O4/c1-16-5-10-22-20(14-16)21-15-26(13-11-23(21)27(22)17(2)28)12-3-4-24(29)18-6-8-19(25)9-7-18;5-3(6)1-2-4(7)8/h5-10,14,21,23H,3-4,11-13,15H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1-/t21-,23-;/m1./s1
InChIKeyGUQALJXNCFFUPJ-FPGJQPJVSA-N
MW510.56 g/mol
LogP4.03
Rot. Bonds7

About 4-[(4aR,9bS)-5-acetyl-8-methyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-2-yl]-1-(4-fluorophenyl)butan-1-one;(Z)-but-2-enedioic acid

4-[(4aR,9bS)-5-acetyl-8-methyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-2-yl]-1-(4-fluorophenyl)butan-1-one;(Z)-but-2-enedioic acid (PubChem CID 90669758) has the molecular formula C28H31FN2O6 and a molecular weight of 510.56 g/mol. Its IUPAC name is 4-[(4aR,9bS)-5-acetyl-8-methyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-2-yl]-1-(4-fluorophenyl)butan-1-one;(Z)-but-2-enedioic acid.

Molecular Properties

Compound Name4-[(4aR,9bS)-5-acetyl-8-methyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-2-yl]-1-(4-fluorophenyl)butan-1-one;(Z)-but-2-enedioic acid
PubChem CID90669758
Molecular FormulaC28H31FN2O6
Molecular Weight510.56 g/mol
Exact Mass510.22
IUPAC Name4-[(4aR,9bS)-5-acetyl-8-methyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-2-yl]-1-(4-fluorophenyl)butan-1-one;(Z)-but-2-enedioic acid
SMILESCC(=O)N1c2ccc(C)cc2[C@H]2CN(CCCC(=O)c3ccc(F)cc3)CC[C@H]21.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C24H27FN2O2.C4H4O4/c1-16-5-10-22-20(14-16)21-15-26(13-11-23(21)27(22)17(2)28)12-3-4-24(29)18-6-8-19(25)9-7-18;5-3(6)1-2-4(7)8/h5-10,14,21,23H,3-4,11-13,15H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1-/t21-,23-;/m1./s1
InChIKeyGUQALJXNCFFUPJ-FPGJQPJVSA-N
XLogP4.03
TPSA115.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.56
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(4aR,9bS)-5-acetyl-8-methyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-2-yl]-1-(4-fluorophenyl)butan-1-one;(Z)-but-2-enedioic acid?
The IUPAC name of 4-[(4aR,9bS)-5-acetyl-8-methyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-2-yl]-1-(4-fluorophenyl)butan-1-one;(Z)-but-2-enedioic acid (CID 90669758) is 4-[(4aR,9bS)-5-acetyl-8-methyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-2-yl]-1-(4-fluorophenyl)butan-1-one;(Z)-but-2-enedioic acid.
What is the SMILES notation for 4-[(4aR,9bS)-5-acetyl-8-methyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-2-yl]-1-(4-fluorophenyl)butan-1-one;(Z)-but-2-enedioic acid?
The canonical SMILES for 4-[(4aR,9bS)-5-acetyl-8-methyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-2-yl]-1-(4-fluorophenyl)butan-1-one;(Z)-but-2-enedioic acid is CC(=O)N1c2ccc(C)cc2[C@H]2CN(CCCC(=O)c3ccc(F)cc3)CC[C@H]21.O=C(O)/C=C\C(=O)O.
What is the InChIKey of 4-[(4aR,9bS)-5-acetyl-8-methyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-2-yl]-1-(4-fluorophenyl)butan-1-one;(Z)-but-2-enedioic acid?
The InChIKey is GUQALJXNCFFUPJ-FPGJQPJVSA-N. The full InChI is InChI=1S/C24H27FN2O2.C4H4O4/c1-16-5-10-22-20(14-16)21-15-26(13-11-23(21)27(22)17(2)28)12-3-4-24(29)18-6-8-19(25)9-7-18;5-3(6)1-2-4(7)8/h5-10,14,21,23H,3-4,11-13,15H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1-/t21-,23-;/m1./s1.
What are the key properties of 4-[(4aR,9bS)-5-acetyl-8-methyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-2-yl]-1-(4-fluorophenyl)butan-1-one;(Z)-but-2-enedioic acid?
4-[(4aR,9bS)-5-acetyl-8-methyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-2-yl]-1-(4-fluorophenyl)butan-1-one;(Z)-but-2-enedioic acid has a molecular weight of 510.56 g/mol, XLogP of 4.03, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4aR,9bS)-5-acetyl-8-methyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-2-yl]-1-(4-fluorophenyl)butan-1-one;(Z)-but-2-enedioic acid is sourced from PubChem (CID 90669758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).