[(6aR,9R)-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinolin-9-yl]methyl 3-cyanobenzoate

C24H21N3O2 — CID 71652949

IUPAC[(6aR,9R)-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinolin-9-yl]methyl 3-cyanobenzoate
SMILESCN1C[C@H](COC(=O)c2cccc(C#N)c2)C=C2c3cccc4[nH]cc(c34)C[C@H]21
InChIInChI=1S/C24H21N3O2/c1-27-13-16(14-29-24(28)17-5-2-4-15(8-17)11-25)9-20-19-6-3-7-21-23(19)18(12-26-21)10-22(20)27/h2-9,12,16,22,26H,10,13-14H2,1H3/t16-,22-/m1/s1
InChIKeyACIYRJFVMKONHU-OPAMFIHVSA-N
MW383.45 g/mol
LogP3.77
Rot. Bonds3

About [(6aR,9R)-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinolin-9-yl]methyl 3-cyanobenzoate

[(6aR,9R)-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinolin-9-yl]methyl 3-cyanobenzoate (PubChem CID 71652949) has the molecular formula C24H21N3O2 and a molecular weight of 383.45 g/mol. Its IUPAC name is [(6aR,9R)-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinolin-9-yl]methyl 3-cyanobenzoate.

Molecular Properties

Compound Name[(6aR,9R)-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinolin-9-yl]methyl 3-cyanobenzoate
PubChem CID71652949
Molecular FormulaC24H21N3O2
Molecular Weight383.45 g/mol
Exact Mass383.16
IUPAC Name[(6aR,9R)-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinolin-9-yl]methyl 3-cyanobenzoate
SMILESCN1C[C@H](COC(=O)c2cccc(C#N)c2)C=C2c3cccc4[nH]cc(c34)C[C@H]21
InChIInChI=1S/C24H21N3O2/c1-27-13-16(14-29-24(28)17-5-2-4-15(8-17)11-25)9-20-19-6-3-7-21-23(19)18(12-26-21)10-22(20)27/h2-9,12,16,22,26H,10,13-14H2,1H3/t16-,22-/m1/s1
InChIKeyACIYRJFVMKONHU-OPAMFIHVSA-N
XLogP3.77
TPSA69.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.45
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(6aR,9R)-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinolin-9-yl]methyl 3-cyanobenzoate?
The IUPAC name of [(6aR,9R)-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinolin-9-yl]methyl 3-cyanobenzoate (CID 71652949) is [(6aR,9R)-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinolin-9-yl]methyl 3-cyanobenzoate.
What is the SMILES notation for [(6aR,9R)-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinolin-9-yl]methyl 3-cyanobenzoate?
The canonical SMILES for [(6aR,9R)-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinolin-9-yl]methyl 3-cyanobenzoate is CN1C[C@H](COC(=O)c2cccc(C#N)c2)C=C2c3cccc4[nH]cc(c34)C[C@H]21.
What is the InChIKey of [(6aR,9R)-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinolin-9-yl]methyl 3-cyanobenzoate?
The InChIKey is ACIYRJFVMKONHU-OPAMFIHVSA-N. The full InChI is InChI=1S/C24H21N3O2/c1-27-13-16(14-29-24(28)17-5-2-4-15(8-17)11-25)9-20-19-6-3-7-21-23(19)18(12-26-21)10-22(20)27/h2-9,12,16,22,26H,10,13-14H2,1H3/t16-,22-/m1/s1.
What are the key properties of [(6aR,9R)-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinolin-9-yl]methyl 3-cyanobenzoate?
[(6aR,9R)-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinolin-9-yl]methyl 3-cyanobenzoate has a molecular weight of 383.45 g/mol, XLogP of 3.77, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(6aR,9R)-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinolin-9-yl]methyl 3-cyanobenzoate is sourced from PubChem (CID 71652949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).