(4aR,11aS)-2-ethyl-1,3,4,4a,5,6,11,11a-octahydropyrido[4,3-b]carbazole;(E)-but-2-enedioic acid

C21H26N2O4 — CID 6450580

IUPAC(4aR,11aS)-2-ethyl-1,3,4,4a,5,6,11,11a-octahydropyrido[4,3-b]carbazole;(E)-but-2-enedioic acid
SMILESCCN1CC[C@@H]2Cc3[nH]c4ccccc4c3C[C@@H]2C1.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C17H22N2.C4H4O4/c1-2-19-8-7-12-10-17-15(9-13(12)11-19)14-5-3-4-6-16(14)18-17;5-3(6)1-2-4(7)8/h3-6,12-13,18H,2,7-11H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1+/t12-,13-;/m1./s1
InChIKeyKMHNOXWCYFXQNB-PCWUGYQMSA-N
MW370.45 g/mol
LogP2.94
Rot. Bonds3

About (4aR,11aS)-2-ethyl-1,3,4,4a,5,6,11,11a-octahydropyrido[4,3-b]carbazole;(E)-but-2-enedioic acid

(4aR,11aS)-2-ethyl-1,3,4,4a,5,6,11,11a-octahydropyrido[4,3-b]carbazole;(E)-but-2-enedioic acid (PubChem CID 6450580) has the molecular formula C21H26N2O4 and a molecular weight of 370.45 g/mol. Its IUPAC name is (4aR,11aS)-2-ethyl-1,3,4,4a,5,6,11,11a-octahydropyrido[4,3-b]carbazole;(E)-but-2-enedioic acid.

Molecular Properties

Compound Name(4aR,11aS)-2-ethyl-1,3,4,4a,5,6,11,11a-octahydropyrido[4,3-b]carbazole;(E)-but-2-enedioic acid
PubChem CID6450580
Molecular FormulaC21H26N2O4
Molecular Weight370.45 g/mol
Exact Mass370.19
IUPAC Name(4aR,11aS)-2-ethyl-1,3,4,4a,5,6,11,11a-octahydropyrido[4,3-b]carbazole;(E)-but-2-enedioic acid
SMILESCCN1CC[C@@H]2Cc3[nH]c4ccccc4c3C[C@@H]2C1.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C17H22N2.C4H4O4/c1-2-19-8-7-12-10-17-15(9-13(12)11-19)14-5-3-4-6-16(14)18-17;5-3(6)1-2-4(7)8/h3-6,12-13,18H,2,7-11H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1+/t12-,13-;/m1./s1
InChIKeyKMHNOXWCYFXQNB-PCWUGYQMSA-N
XLogP2.94
TPSA93.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.45
LogP ≤ 52.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4aR,11aS)-2-ethyl-1,3,4,4a,5,6,11,11a-octahydropyrido[4,3-b]carbazole;(E)-but-2-enedioic acid?
The IUPAC name of (4aR,11aS)-2-ethyl-1,3,4,4a,5,6,11,11a-octahydropyrido[4,3-b]carbazole;(E)-but-2-enedioic acid (CID 6450580) is (4aR,11aS)-2-ethyl-1,3,4,4a,5,6,11,11a-octahydropyrido[4,3-b]carbazole;(E)-but-2-enedioic acid.
What is the SMILES notation for (4aR,11aS)-2-ethyl-1,3,4,4a,5,6,11,11a-octahydropyrido[4,3-b]carbazole;(E)-but-2-enedioic acid?
The canonical SMILES for (4aR,11aS)-2-ethyl-1,3,4,4a,5,6,11,11a-octahydropyrido[4,3-b]carbazole;(E)-but-2-enedioic acid is CCN1CC[C@@H]2Cc3[nH]c4ccccc4c3C[C@@H]2C1.O=C(O)/C=C/C(=O)O.
What is the InChIKey of (4aR,11aS)-2-ethyl-1,3,4,4a,5,6,11,11a-octahydropyrido[4,3-b]carbazole;(E)-but-2-enedioic acid?
The InChIKey is KMHNOXWCYFXQNB-PCWUGYQMSA-N. The full InChI is InChI=1S/C17H22N2.C4H4O4/c1-2-19-8-7-12-10-17-15(9-13(12)11-19)14-5-3-4-6-16(14)18-17;5-3(6)1-2-4(7)8/h3-6,12-13,18H,2,7-11H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1+/t12-,13-;/m1./s1.
What are the key properties of (4aR,11aS)-2-ethyl-1,3,4,4a,5,6,11,11a-octahydropyrido[4,3-b]carbazole;(E)-but-2-enedioic acid?
(4aR,11aS)-2-ethyl-1,3,4,4a,5,6,11,11a-octahydropyrido[4,3-b]carbazole;(E)-but-2-enedioic acid has a molecular weight of 370.45 g/mol, XLogP of 2.94, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,11aS)-2-ethyl-1,3,4,4a,5,6,11,11a-octahydropyrido[4,3-b]carbazole;(E)-but-2-enedioic acid is sourced from PubChem (CID 6450580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).