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

C20H26N2O5 — CID 90669729

IUPAC4-[(4aR,9bS)-8-methyl-1,3,4,4a,5,9b-hexahydropyrido[4,3-b]indol-2-yl]butan-2-one;(Z)-but-2-enedioic acid
SMILESCC(=O)CCN1CC[C@H]2Nc3ccc(C)cc3[C@H]2C1.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C16H22N2O.C4H4O4/c1-11-3-4-15-13(9-11)14-10-18(7-5-12(2)19)8-6-16(14)17-15;5-3(6)1-2-4(7)8/h3-4,9,14,16-17H,5-8,10H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1-/t14-,16-;/m1./s1
InChIKeyRURXHIDOMACVOK-RGPXEELESA-N
MW374.44 g/mol
LogP2.27
Rot. Bonds5

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

4-[(4aR,9bS)-8-methyl-1,3,4,4a,5,9b-hexahydropyrido[4,3-b]indol-2-yl]butan-2-one;(Z)-but-2-enedioic acid (PubChem CID 90669729) has the molecular formula C20H26N2O5 and a molecular weight of 374.44 g/mol. Its IUPAC name is 4-[(4aR,9bS)-8-methyl-1,3,4,4a,5,9b-hexahydropyrido[4,3-b]indol-2-yl]butan-2-one;(Z)-but-2-enedioic acid.

Molecular Properties

Compound Name4-[(4aR,9bS)-8-methyl-1,3,4,4a,5,9b-hexahydropyrido[4,3-b]indol-2-yl]butan-2-one;(Z)-but-2-enedioic acid
PubChem CID90669729
Molecular FormulaC20H26N2O5
Molecular Weight374.44 g/mol
Exact Mass374.18
IUPAC Name4-[(4aR,9bS)-8-methyl-1,3,4,4a,5,9b-hexahydropyrido[4,3-b]indol-2-yl]butan-2-one;(Z)-but-2-enedioic acid
SMILESCC(=O)CCN1CC[C@H]2Nc3ccc(C)cc3[C@H]2C1.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C16H22N2O.C4H4O4/c1-11-3-4-15-13(9-11)14-10-18(7-5-12(2)19)8-6-16(14)17-15;5-3(6)1-2-4(7)8/h3-4,9,14,16-17H,5-8,10H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1-/t14-,16-;/m1./s1
InChIKeyRURXHIDOMACVOK-RGPXEELESA-N
XLogP2.27
TPSA106.94 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.44
LogP ≤ 52.27
H-Bond Donors ≤ 53
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)-8-methyl-1,3,4,4a,5,9b-hexahydropyrido[4,3-b]indol-2-yl]butan-2-one;(Z)-but-2-enedioic acid?
The IUPAC name of 4-[(4aR,9bS)-8-methyl-1,3,4,4a,5,9b-hexahydropyrido[4,3-b]indol-2-yl]butan-2-one;(Z)-but-2-enedioic acid (CID 90669729) is 4-[(4aR,9bS)-8-methyl-1,3,4,4a,5,9b-hexahydropyrido[4,3-b]indol-2-yl]butan-2-one;(Z)-but-2-enedioic acid.
What is the SMILES notation for 4-[(4aR,9bS)-8-methyl-1,3,4,4a,5,9b-hexahydropyrido[4,3-b]indol-2-yl]butan-2-one;(Z)-but-2-enedioic acid?
The canonical SMILES for 4-[(4aR,9bS)-8-methyl-1,3,4,4a,5,9b-hexahydropyrido[4,3-b]indol-2-yl]butan-2-one;(Z)-but-2-enedioic acid is CC(=O)CCN1CC[C@H]2Nc3ccc(C)cc3[C@H]2C1.O=C(O)/C=C\C(=O)O.
What is the InChIKey of 4-[(4aR,9bS)-8-methyl-1,3,4,4a,5,9b-hexahydropyrido[4,3-b]indol-2-yl]butan-2-one;(Z)-but-2-enedioic acid?
The InChIKey is RURXHIDOMACVOK-RGPXEELESA-N. The full InChI is InChI=1S/C16H22N2O.C4H4O4/c1-11-3-4-15-13(9-11)14-10-18(7-5-12(2)19)8-6-16(14)17-15;5-3(6)1-2-4(7)8/h3-4,9,14,16-17H,5-8,10H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1-/t14-,16-;/m1./s1.
What are the key properties of 4-[(4aR,9bS)-8-methyl-1,3,4,4a,5,9b-hexahydropyrido[4,3-b]indol-2-yl]butan-2-one;(Z)-but-2-enedioic acid?
4-[(4aR,9bS)-8-methyl-1,3,4,4a,5,9b-hexahydropyrido[4,3-b]indol-2-yl]butan-2-one;(Z)-but-2-enedioic acid has a molecular weight of 374.44 g/mol, XLogP of 2.27, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4aR,9bS)-8-methyl-1,3,4,4a,5,9b-hexahydropyrido[4,3-b]indol-2-yl]butan-2-one;(Z)-but-2-enedioic acid is sourced from PubChem (CID 90669729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).