ethyl 3-[[(6aR,9R)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]methyl]-5-methylimidazole-4-carboxylate

C23H28N4O2 — CID 3064764

IUPACethyl 3-[[(6aR,9R)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]methyl]-5-methylimidazole-4-carboxylate
SMILESCCOC(=O)c1c(C)ncn1C[C@@H]1CC2c3cccc4[nH]cc(c34)C[C@H]2N(C)C1
InChIInChI=1S/C23H28N4O2/c1-4-29-23(28)22-14(2)25-13-27(22)12-15-8-18-17-6-5-7-19-21(17)16(10-24-19)9-20(18)26(3)11-15/h5-7,10,13,15,18,20,24H,4,8-9,11-12H2,1-3H3/t15-,18?,20-/m1/s1
InChIKeyCPVNQJYVIFIEIG-FBOUHOSPSA-N
MW392.50 g/mol
LogP3.51
Rot. Bonds4

About ethyl 3-[[(6aR,9R)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]methyl]-5-methylimidazole-4-carboxylate

ethyl 3-[[(6aR,9R)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]methyl]-5-methylimidazole-4-carboxylate (PubChem CID 3064764) has the molecular formula C23H28N4O2 and a molecular weight of 392.50 g/mol. Its IUPAC name is ethyl 3-[[(6aR,9R)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]methyl]-5-methylimidazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 3-[[(6aR,9R)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]methyl]-5-methylimidazole-4-carboxylate
PubChem CID3064764
Molecular FormulaC23H28N4O2
Molecular Weight392.50 g/mol
Exact Mass392.22
IUPAC Nameethyl 3-[[(6aR,9R)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]methyl]-5-methylimidazole-4-carboxylate
SMILESCCOC(=O)c1c(C)ncn1C[C@@H]1CC2c3cccc4[nH]cc(c34)C[C@H]2N(C)C1
InChIInChI=1S/C23H28N4O2/c1-4-29-23(28)22-14(2)25-13-27(22)12-15-8-18-17-6-5-7-19-21(17)16(10-24-19)9-20(18)26(3)11-15/h5-7,10,13,15,18,20,24H,4,8-9,11-12H2,1-3H3/t15-,18?,20-/m1/s1
InChIKeyCPVNQJYVIFIEIG-FBOUHOSPSA-N
XLogP3.51
TPSA63.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.50
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze ethyl 3-[[(6aR,9R)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]methyl]-5-methylimidazole-4-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[(6aR,9R)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]methyl]-5-methylimidazole-4-carboxylate?
The IUPAC name of ethyl 3-[[(6aR,9R)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]methyl]-5-methylimidazole-4-carboxylate (CID 3064764) is ethyl 3-[[(6aR,9R)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]methyl]-5-methylimidazole-4-carboxylate.
What is the SMILES notation for ethyl 3-[[(6aR,9R)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]methyl]-5-methylimidazole-4-carboxylate?
The canonical SMILES for ethyl 3-[[(6aR,9R)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]methyl]-5-methylimidazole-4-carboxylate is CCOC(=O)c1c(C)ncn1C[C@@H]1CC2c3cccc4[nH]cc(c34)C[C@H]2N(C)C1.
What is the InChIKey of ethyl 3-[[(6aR,9R)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]methyl]-5-methylimidazole-4-carboxylate?
The InChIKey is CPVNQJYVIFIEIG-FBOUHOSPSA-N. The full InChI is InChI=1S/C23H28N4O2/c1-4-29-23(28)22-14(2)25-13-27(22)12-15-8-18-17-6-5-7-19-21(17)16(10-24-19)9-20(18)26(3)11-15/h5-7,10,13,15,18,20,24H,4,8-9,11-12H2,1-3H3/t15-,18?,20-/m1/s1.
What are the key properties of ethyl 3-[[(6aR,9R)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]methyl]-5-methylimidazole-4-carboxylate?
ethyl 3-[[(6aR,9R)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]methyl]-5-methylimidazole-4-carboxylate has a molecular weight of 392.50 g/mol, XLogP of 3.51, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[(6aR,9R)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]methyl]-5-methylimidazole-4-carboxylate is sourced from PubChem (CID 3064764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).