methyl (5S,6S)-3-ethyl-6-phenyl-1,2,4,5,6,7-hexahydroazocino[5,4-b]indole-5-carboxylate

C23H26N2O2 — CID 93153160

IUPACmethyl (5S,6S)-3-ethyl-6-phenyl-1,2,4,5,6,7-hexahydroazocino[5,4-b]indole-5-carboxylate
SMILESCCN1CCc2c([nH]c3ccccc23)[C@H](c2ccccc2)[C@H](C(=O)OC)C1
InChIInChI=1S/C23H26N2O2/c1-3-25-14-13-18-17-11-7-8-12-20(17)24-22(18)21(16-9-5-4-6-10-16)19(15-25)23(26)27-2/h4-12,19,21,24H,3,13-15H2,1-2H3/t19-,21-/m1/s1
InChIKeyPCWVASSHYFDVBB-TZIWHRDSSA-N
MW362.47 g/mol
LogP3.97
Rot. Bonds3

About methyl (5S,6S)-3-ethyl-6-phenyl-1,2,4,5,6,7-hexahydroazocino[5,4-b]indole-5-carboxylate

methyl (5S,6S)-3-ethyl-6-phenyl-1,2,4,5,6,7-hexahydroazocino[5,4-b]indole-5-carboxylate (PubChem CID 93153160) has the molecular formula C23H26N2O2 and a molecular weight of 362.47 g/mol. Its IUPAC name is methyl (5S,6S)-3-ethyl-6-phenyl-1,2,4,5,6,7-hexahydroazocino[5,4-b]indole-5-carboxylate.

Molecular Properties

Compound Namemethyl (5S,6S)-3-ethyl-6-phenyl-1,2,4,5,6,7-hexahydroazocino[5,4-b]indole-5-carboxylate
PubChem CID93153160
Molecular FormulaC23H26N2O2
Molecular Weight362.47 g/mol
Exact Mass362.20
IUPAC Namemethyl (5S,6S)-3-ethyl-6-phenyl-1,2,4,5,6,7-hexahydroazocino[5,4-b]indole-5-carboxylate
SMILESCCN1CCc2c([nH]c3ccccc23)[C@H](c2ccccc2)[C@H](C(=O)OC)C1
InChIInChI=1S/C23H26N2O2/c1-3-25-14-13-18-17-11-7-8-12-20(17)24-22(18)21(16-9-5-4-6-10-16)19(15-25)23(26)27-2/h4-12,19,21,24H,3,13-15H2,1-2H3/t19-,21-/m1/s1
InChIKeyPCWVASSHYFDVBB-TZIWHRDSSA-N
XLogP3.97
TPSA45.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.47
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze methyl (5S,6S)-3-ethyl-6-phenyl-1,2,4,5,6,7-hexahydroazocino[5,4-b]indole-5-carboxylate with MolForge

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Related Compounds

methyl (1S,3R,12bS)-3-ethyl-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizine-1-carboxylate
CID 15287603
1-[(1S)-1-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]butan-1-one
CID 92730348
5-(3-bromophenyl)-3-ethyl-2,4,5,6-tetrahydro-1H-azepino[4,5-b]indole
CID 100954743
dimethyl (1S,12bS)-1,2,6,7,12,12b-hexahydroindolo[2,3-a]quinolizine-1,3-dicarboxylate
CID 14947731
(1-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl) acetate
CID 67696379
methyl (15R,19S,20S)-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylate
CID 70820300
methyl (1S,15R,19R,20S)-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylate
CID 67955926
1-[(1R)-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]butan-1-one
CID 92730443
methyl (1R,3R)-1-phenyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate
CID 736463
ethyl 3-(4-methoxycarbonylbenzoyl)-2,4,5,6-tetrahydro-1H-azepino[4,5-b]indole-5-carboxylate
CID 66641031
methyl 1-(cyanomethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
CID 10084434
methyl (5S)-1,2,3,4,5,6-hexahydroazepino[4,5-b]indole-5-carboxylate
CID 71768206

Frequently Asked Questions

What is the IUPAC name of methyl (5S,6S)-3-ethyl-6-phenyl-1,2,4,5,6,7-hexahydroazocino[5,4-b]indole-5-carboxylate?
The IUPAC name of methyl (5S,6S)-3-ethyl-6-phenyl-1,2,4,5,6,7-hexahydroazocino[5,4-b]indole-5-carboxylate (CID 93153160) is methyl (5S,6S)-3-ethyl-6-phenyl-1,2,4,5,6,7-hexahydroazocino[5,4-b]indole-5-carboxylate.
What is the SMILES notation for methyl (5S,6S)-3-ethyl-6-phenyl-1,2,4,5,6,7-hexahydroazocino[5,4-b]indole-5-carboxylate?
The canonical SMILES for methyl (5S,6S)-3-ethyl-6-phenyl-1,2,4,5,6,7-hexahydroazocino[5,4-b]indole-5-carboxylate is CCN1CCc2c([nH]c3ccccc23)[C@H](c2ccccc2)[C@H](C(=O)OC)C1.
What is the InChIKey of methyl (5S,6S)-3-ethyl-6-phenyl-1,2,4,5,6,7-hexahydroazocino[5,4-b]indole-5-carboxylate?
The InChIKey is PCWVASSHYFDVBB-TZIWHRDSSA-N. The full InChI is InChI=1S/C23H26N2O2/c1-3-25-14-13-18-17-11-7-8-12-20(17)24-22(18)21(16-9-5-4-6-10-16)19(15-25)23(26)27-2/h4-12,19,21,24H,3,13-15H2,1-2H3/t19-,21-/m1/s1.
What are the key properties of methyl (5S,6S)-3-ethyl-6-phenyl-1,2,4,5,6,7-hexahydroazocino[5,4-b]indole-5-carboxylate?
methyl (5S,6S)-3-ethyl-6-phenyl-1,2,4,5,6,7-hexahydroazocino[5,4-b]indole-5-carboxylate has a molecular weight of 362.47 g/mol, XLogP of 3.97, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (5S,6S)-3-ethyl-6-phenyl-1,2,4,5,6,7-hexahydroazocino[5,4-b]indole-5-carboxylate is sourced from PubChem (CID 93153160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).