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

C22H26N4O2 — CID 3074672

IUPACethyl 1-[[(6aR,9R)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]methyl]imidazole-4-carboxylate
SMILESCCOC(=O)c1cn(C[C@@H]2CC3c4cccc5[nH]cc(c45)C[C@H]3N(C)C2)cn1
InChIInChI=1S/C22H26N4O2/c1-3-28-22(27)19-12-26(13-24-19)11-14-7-17-16-5-4-6-18-21(16)15(9-23-18)8-20(17)25(2)10-14/h4-6,9,12-14,17,20,23H,3,7-8,10-11H2,1-2H3/t14-,17?,20-/m1/s1
InChIKeyPVYNLMLETYEFRP-LOPWJBSJSA-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-4-carboxylate

ethyl 1-[[(6aR,9R)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]methyl]imidazole-4-carboxylate (PubChem CID 3074672) 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-4-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-4-carboxylate
PubChem CID3074672
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-4-carboxylate
SMILESCCOC(=O)c1cn(C[C@@H]2CC3c4cccc5[nH]cc(c45)C[C@H]3N(C)C2)cn1
InChIInChI=1S/C22H26N4O2/c1-3-28-22(27)19-12-26(13-24-19)11-14-7-17-16-5-4-6-18-21(16)15(9-23-18)8-20(17)25(2)10-14/h4-6,9,12-14,17,20,23H,3,7-8,10-11H2,1-2H3/t14-,17?,20-/m1/s1
InChIKeyPVYNLMLETYEFRP-LOPWJBSJSA-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-4-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-4-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-4-carboxylate (CID 3074672) is ethyl 1-[[(6aR,9R)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]methyl]imidazole-4-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-4-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-4-carboxylate is CCOC(=O)c1cn(C[C@@H]2CC3c4cccc5[nH]cc(c45)C[C@H]3N(C)C2)cn1.
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-4-carboxylate?
The InChIKey is PVYNLMLETYEFRP-LOPWJBSJSA-N. The full InChI is InChI=1S/C22H26N4O2/c1-3-28-22(27)19-12-26(13-24-19)11-14-7-17-16-5-4-6-18-21(16)15(9-23-18)8-20(17)25(2)10-14/h4-6,9,12-14,17,20,23H,3,7-8,10-11H2,1-2H3/t14-,17?,20-/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-4-carboxylate?
ethyl 1-[[(6aR,9R)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]methyl]imidazole-4-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-4-carboxylate is sourced from PubChem (CID 3074672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).