ethyl 1-[[(6aR,9R)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]methyl]imidazole-2-carboxylate

C22H26N4O2 — CID 3088983

IUPACethyl 1-[[(6aR,9R)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]methyl]imidazole-2-carboxylate
SMILESCCOC(=O)c1nccn1C[C@@H]1CC2c3cccc4[nH]cc(c34)C[C@H]2N(C)C1
InChIInChI=1S/C22H26N4O2/c1-3-28-22(27)21-23-7-8-26(21)13-14-9-17-16-5-4-6-18-20(16)15(11-24-18)10-19(17)25(2)12-14/h4-8,11,14,17,19,24H,3,9-10,12-13H2,1-2H3/t14-,17?,19-/m1/s1
InChIKeyUHBBQWRACBQOJF-LJMFKLJISA-N
MW378.48 g/mol
LogP3.20
Rot. Bonds4

About ethyl 1-[[(6aR,9R)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]methyl]imidazole-2-carboxylate

ethyl 1-[[(6aR,9R)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]methyl]imidazole-2-carboxylate (PubChem CID 3088983) has the molecular formula C22H26N4O2 and a molecular weight of 378.48 g/mol. Its IUPAC name is ethyl 1-[[(6aR,9R)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]methyl]imidazole-2-carboxylate.

Molecular Properties

Compound Nameethyl 1-[[(6aR,9R)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]methyl]imidazole-2-carboxylate
PubChem CID3088983
Molecular FormulaC22H26N4O2
Molecular Weight378.48 g/mol
Exact Mass378.21
IUPAC Nameethyl 1-[[(6aR,9R)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]methyl]imidazole-2-carboxylate
SMILESCCOC(=O)c1nccn1C[C@@H]1CC2c3cccc4[nH]cc(c34)C[C@H]2N(C)C1
InChIInChI=1S/C22H26N4O2/c1-3-28-22(27)21-23-7-8-26(21)13-14-9-17-16-5-4-6-18-20(16)15(11-24-18)10-19(17)25(2)12-14/h4-8,11,14,17,19,24H,3,9-10,12-13H2,1-2H3/t14-,17?,19-/m1/s1
InChIKeyUHBBQWRACBQOJF-LJMFKLJISA-N
XLogP3.20
TPSA63.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.48
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze ethyl 1-[[(6aR,9R)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]methyl]imidazole-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[[(6aR,9R)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]methyl]imidazole-2-carboxylate?
The IUPAC name of ethyl 1-[[(6aR,9R)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]methyl]imidazole-2-carboxylate (CID 3088983) is ethyl 1-[[(6aR,9R)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]methyl]imidazole-2-carboxylate.
What is the SMILES notation for ethyl 1-[[(6aR,9R)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]methyl]imidazole-2-carboxylate?
The canonical SMILES for ethyl 1-[[(6aR,9R)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]methyl]imidazole-2-carboxylate is CCOC(=O)c1nccn1C[C@@H]1CC2c3cccc4[nH]cc(c34)C[C@H]2N(C)C1.
What is the InChIKey of ethyl 1-[[(6aR,9R)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]methyl]imidazole-2-carboxylate?
The InChIKey is UHBBQWRACBQOJF-LJMFKLJISA-N. The full InChI is InChI=1S/C22H26N4O2/c1-3-28-22(27)21-23-7-8-26(21)13-14-9-17-16-5-4-6-18-20(16)15(11-24-18)10-19(17)25(2)12-14/h4-8,11,14,17,19,24H,3,9-10,12-13H2,1-2H3/t14-,17?,19-/m1/s1.
What are the key properties of ethyl 1-[[(6aR,9R)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]methyl]imidazole-2-carboxylate?
ethyl 1-[[(6aR,9R)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]methyl]imidazole-2-carboxylate has a molecular weight of 378.48 g/mol, XLogP of 3.20, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[[(6aR,9R)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]methyl]imidazole-2-carboxylate is sourced from PubChem (CID 3088983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).