(6aR,9R)-N,N-diethyl-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide;butan-1-ol;chloroform;methanol

C26H40Cl3N3O3 — CID 174854381

IUPAC(6aR,9R)-N,N-diethyl-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide;butan-1-ol;chloroform;methanol
SMILESCCCCO.CCN(CC)C(=O)[C@@H]1C=C2c3cccc4[nH]cc(c34)C[C@H]2N(C)C1.CO.ClC(Cl)Cl
InChIInChI=1S/C20H25N3O.C4H10O.CHCl3.CH4O/c1-4-23(5-2)20(24)14-9-16-15-7-6-8-17-19(15)13(11-21-17)10-18(16)22(3)12-14;1-2-3-4-5;2-1(3)4;1-2/h6-9,11,14,18,21H,4-5,10,12H2,1-3H3;5H,2-4H2,1H3;1H;2H,1H3/t14-,18-;;;/m1.../s1
InChIKeyJVOCZMNUZJYQTR-VAMXUVODSA-N
MW548.98 g/mol
LogP5.28
Rot. Bonds5

About (6aR,9R)-N,N-diethyl-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide;butan-1-ol;chloroform;methanol

(6aR,9R)-N,N-diethyl-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide;butan-1-ol;chloroform;methanol (PubChem CID 174854381) has the molecular formula C26H40Cl3N3O3 and a molecular weight of 548.98 g/mol. Its IUPAC name is (6aR,9R)-N,N-diethyl-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide;butan-1-ol;chloroform;methanol.

Molecular Properties

Compound Name(6aR,9R)-N,N-diethyl-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide;butan-1-ol;chloroform;methanol
PubChem CID174854381
Molecular FormulaC26H40Cl3N3O3
Molecular Weight548.98 g/mol
Exact Mass547.21
IUPAC Name(6aR,9R)-N,N-diethyl-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide;butan-1-ol;chloroform;methanol
SMILESCCCCO.CCN(CC)C(=O)[C@@H]1C=C2c3cccc4[nH]cc(c34)C[C@H]2N(C)C1.CO.ClC(Cl)Cl
InChIInChI=1S/C20H25N3O.C4H10O.CHCl3.CH4O/c1-4-23(5-2)20(24)14-9-16-15-7-6-8-17-19(15)13(11-21-17)10-18(16)22(3)12-14;1-2-3-4-5;2-1(3)4;1-2/h6-9,11,14,18,21H,4-5,10,12H2,1-3H3;5H,2-4H2,1H3;1H;2H,1H3/t14-,18-;;;/m1.../s1
InChIKeyJVOCZMNUZJYQTR-VAMXUVODSA-N
XLogP5.28
TPSA79.80 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.98
LogP ≤ 55.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (6aR,9R)-N,N-diethyl-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide;butan-1-ol;chloroform;methanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (6aR,9R)-N,N-diethyl-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide;butan-1-ol;chloroform;methanol?
The IUPAC name of (6aR,9R)-N,N-diethyl-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide;butan-1-ol;chloroform;methanol (CID 174854381) is (6aR,9R)-N,N-diethyl-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide;butan-1-ol;chloroform;methanol.
What is the SMILES notation for (6aR,9R)-N,N-diethyl-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide;butan-1-ol;chloroform;methanol?
The canonical SMILES for (6aR,9R)-N,N-diethyl-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide;butan-1-ol;chloroform;methanol is CCCCO.CCN(CC)C(=O)[C@@H]1C=C2c3cccc4[nH]cc(c34)C[C@H]2N(C)C1.CO.ClC(Cl)Cl.
What is the InChIKey of (6aR,9R)-N,N-diethyl-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide;butan-1-ol;chloroform;methanol?
The InChIKey is JVOCZMNUZJYQTR-VAMXUVODSA-N. The full InChI is InChI=1S/C20H25N3O.C4H10O.CHCl3.CH4O/c1-4-23(5-2)20(24)14-9-16-15-7-6-8-17-19(15)13(11-21-17)10-18(16)22(3)12-14;1-2-3-4-5;2-1(3)4;1-2/h6-9,11,14,18,21H,4-5,10,12H2,1-3H3;5H,2-4H2,1H3;1H;2H,1H3/t14-,18-;;;/m1.../s1.
What are the key properties of (6aR,9R)-N,N-diethyl-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide;butan-1-ol;chloroform;methanol?
(6aR,9R)-N,N-diethyl-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide;butan-1-ol;chloroform;methanol has a molecular weight of 548.98 g/mol, XLogP of 5.28, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6aR,9R)-N,N-diethyl-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide;butan-1-ol;chloroform;methanol is sourced from PubChem (CID 174854381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).