2-[(6aR,9S)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]-N-ethylethanamine;bis((E)-but-2-enedioic acid)

C27H35N3O8 — CID 6446086

IUPAC2-[(6aR,9S)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]-N-ethylethanamine;bis((E)-but-2-enedioic acid)
SMILESCCNCC[C@@H]1CC2c3cccc4[nH]cc(c34)C[C@H]2N(C)C1.O=C(O)/C=C/C(=O)O.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C19H27N3.2C4H4O4/c1-3-20-8-7-13-9-16-15-5-4-6-17-19(15)14(11-21-17)10-18(16)22(2)12-13;2*5-3(6)1-2-4(7)8/h4-6,11,13,16,18,20-21H,3,7-10,12H2,1-2H3;2*1-2H,(H,5,6)(H,7,8)/b;2*2-1+/t13-,16?,18-;;/m1../s1
InChIKeyYJQGZPJJLNCZHM-QBEHYCQBSA-N
MW529.59 g/mol
LogP2.55
Rot. Bonds8

About 2-[(6aR,9S)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]-N-ethylethanamine;bis((E)-but-2-enedioic acid)

2-[(6aR,9S)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]-N-ethylethanamine;bis((E)-but-2-enedioic acid) (PubChem CID 6446086) has the molecular formula C27H35N3O8 and a molecular weight of 529.59 g/mol. Its IUPAC name is 2-[(6aR,9S)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]-N-ethylethanamine;bis((E)-but-2-enedioic acid).

Molecular Properties

Compound Name2-[(6aR,9S)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]-N-ethylethanamine;bis((E)-but-2-enedioic acid)
PubChem CID6446086
Molecular FormulaC27H35N3O8
Molecular Weight529.59 g/mol
Exact Mass529.24
IUPAC Name2-[(6aR,9S)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]-N-ethylethanamine;bis((E)-but-2-enedioic acid)
SMILESCCNCC[C@@H]1CC2c3cccc4[nH]cc(c34)C[C@H]2N(C)C1.O=C(O)/C=C/C(=O)O.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C19H27N3.2C4H4O4/c1-3-20-8-7-13-9-16-15-5-4-6-17-19(15)14(11-21-17)10-18(16)22(2)12-13;2*5-3(6)1-2-4(7)8/h4-6,11,13,16,18,20-21H,3,7-10,12H2,1-2H3;2*1-2H,(H,5,6)(H,7,8)/b;2*2-1+/t13-,16?,18-;;/m1../s1
InChIKeyYJQGZPJJLNCZHM-QBEHYCQBSA-N
XLogP2.55
TPSA180.26 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.59
LogP ≤ 52.55
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[(6aR,9S)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]-N-ethylethanamine;bis((E)-but-2-enedioic acid) with MolForge

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Related Compounds

but-2-enedioic acid;7-methyl-9-(1,2,4-triazol-1-ylmethyl)-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline
CID 85060462
methyl 2-[(6aR,9S,10aR)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]acetate
CID 12782970
[(6aS,9R,10aS)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]methanol
CID 40542631
2-[(6aR,9S)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]ethanamine;(2R,3R)-2,3-dihydroxybutanedioic acid
CID 24837813
3-[(6aR,9R)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]propanethial
CID 90108117
N'-[[(6aR,10aR)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]methyl]acetohydrazide
CID 57020678
2-[(9S)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]acetonitrile
CID 10364519
(E)-but-2-enedioic acid;N-cyclohexyl-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide
CID 6509746
N-[[(6aR,9S)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]methylcarbamothioyl]propanamide
CID 88704534
(6aR)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide
CID 54146614
(Z)-4-[[(6aR,9R)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]methoxy]pent-3-en-2-one
CID 6447653
5-[[(6aR,9R,10aR)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]methyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
CID 10547422

Frequently Asked Questions

What is the IUPAC name of 2-[(6aR,9S)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]-N-ethylethanamine;bis((E)-but-2-enedioic acid)?
The IUPAC name of 2-[(6aR,9S)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]-N-ethylethanamine;bis((E)-but-2-enedioic acid) (CID 6446086) is 2-[(6aR,9S)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]-N-ethylethanamine;bis((E)-but-2-enedioic acid).
What is the SMILES notation for 2-[(6aR,9S)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]-N-ethylethanamine;bis((E)-but-2-enedioic acid)?
The canonical SMILES for 2-[(6aR,9S)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]-N-ethylethanamine;bis((E)-but-2-enedioic acid) is CCNCC[C@@H]1CC2c3cccc4[nH]cc(c34)C[C@H]2N(C)C1.O=C(O)/C=C/C(=O)O.O=C(O)/C=C/C(=O)O.
What is the InChIKey of 2-[(6aR,9S)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]-N-ethylethanamine;bis((E)-but-2-enedioic acid)?
The InChIKey is YJQGZPJJLNCZHM-QBEHYCQBSA-N. The full InChI is InChI=1S/C19H27N3.2C4H4O4/c1-3-20-8-7-13-9-16-15-5-4-6-17-19(15)14(11-21-17)10-18(16)22(2)12-13;2*5-3(6)1-2-4(7)8/h4-6,11,13,16,18,20-21H,3,7-10,12H2,1-2H3;2*1-2H,(H,5,6)(H,7,8)/b;2*2-1+/t13-,16?,18-;;/m1../s1.
What are the key properties of 2-[(6aR,9S)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]-N-ethylethanamine;bis((E)-but-2-enedioic acid)?
2-[(6aR,9S)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]-N-ethylethanamine;bis((E)-but-2-enedioic acid) has a molecular weight of 529.59 g/mol, XLogP of 2.55, 8 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6aR,9S)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]-N-ethylethanamine;bis((E)-but-2-enedioic acid) is sourced from PubChem (CID 6446086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).