2-[(1S,2S,11bS)-1-ethoxycarbonyl-2,11b-dimethyl-3-oxo-1,5,6,11-tetrahydroindolizino[8,7-b]indol-2-yl]acetic acid

C21H24N2O5 — CID 101256721

IUPAC2-[(1S,2S,11bS)-1-ethoxycarbonyl-2,11b-dimethyl-3-oxo-1,5,6,11-tetrahydroindolizino[8,7-b]indol-2-yl]acetic acid
SMILESCCOC(=O)[C@H]1[C@](C)(CC(=O)O)C(=O)N2CCc3c([nH]c4ccccc34)[C@]12C
InChIInChI=1S/C21H24N2O5/c1-4-28-18(26)16-20(2,11-15(24)25)19(27)23-10-9-13-12-7-5-6-8-14(12)22-17(13)21(16,23)3/h5-8,16,22H,4,9-11H2,1-3H3,(H,24,25)/t16-,20-,21-/m0/s1
InChIKeyZXCMCZXEGOQINI-NDXORKPFSA-N
MW384.43 g/mol
LogP2.44
Rot. Bonds4

About 2-[(1S,2S,11bS)-1-ethoxycarbonyl-2,11b-dimethyl-3-oxo-1,5,6,11-tetrahydroindolizino[8,7-b]indol-2-yl]acetic acid

2-[(1S,2S,11bS)-1-ethoxycarbonyl-2,11b-dimethyl-3-oxo-1,5,6,11-tetrahydroindolizino[8,7-b]indol-2-yl]acetic acid (PubChem CID 101256721) has the molecular formula C21H24N2O5 and a molecular weight of 384.43 g/mol. Its IUPAC name is 2-[(1S,2S,11bS)-1-ethoxycarbonyl-2,11b-dimethyl-3-oxo-1,5,6,11-tetrahydroindolizino[8,7-b]indol-2-yl]acetic acid.

Molecular Properties

Compound Name2-[(1S,2S,11bS)-1-ethoxycarbonyl-2,11b-dimethyl-3-oxo-1,5,6,11-tetrahydroindolizino[8,7-b]indol-2-yl]acetic acid
PubChem CID101256721
Molecular FormulaC21H24N2O5
Molecular Weight384.43 g/mol
Exact Mass384.17
IUPAC Name2-[(1S,2S,11bS)-1-ethoxycarbonyl-2,11b-dimethyl-3-oxo-1,5,6,11-tetrahydroindolizino[8,7-b]indol-2-yl]acetic acid
SMILESCCOC(=O)[C@H]1[C@](C)(CC(=O)O)C(=O)N2CCc3c([nH]c4ccccc34)[C@]12C
InChIInChI=1S/C21H24N2O5/c1-4-28-18(26)16-20(2,11-15(24)25)19(27)23-10-9-13-12-7-5-6-8-14(12)22-17(13)21(16,23)3/h5-8,16,22H,4,9-11H2,1-3H3,(H,24,25)/t16-,20-,21-/m0/s1
InChIKeyZXCMCZXEGOQINI-NDXORKPFSA-N
XLogP2.44
TPSA99.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.43
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[(1S,2S,11bS)-1-ethoxycarbonyl-2,11b-dimethyl-3-oxo-1,5,6,11-tetrahydroindolizino[8,7-b]indol-2-yl]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl (1S,12bS)-12b-methyl-4-oxo-1,2,3,6,7,12-hexahydroindolo[2,3-a]quinolizine-1-carboxylate
CID 101256710
ethyl (1S,11bR)-11b-methyl-4-oxo-2,3,4a,5,6,11-hexahydro-1H-benzo[a]carbazole-1-carboxylate
CID 10358966
ethyl spiro[4,9-dihydro-3H-pyrido[3,4-b]indole-1,1'-cyclohexane]-2-carboxylate
CID 143235035
4-(2-methyl-3,5-dioxo-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10,12,14-tetraen-4-yl)benzoic acid
CID 3801996
1-O-ethyl 6-O-methyl (1S,6S,12bS)-12b-methyl-4-oxo-1,2,3,6,7,12-hexahydroindolo[2,3-a]quinolizine-1,6-dicarboxylate
CID 101256715
(11bR)-11b-methyl-6,11-dihydro-5H-indolizino[8,7-b]indol-3-one
CID 23789353
ethyl spiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,1'-cyclobutane]-3-carboxylate
CID 138114395
4-benzyl-2-methyl-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10,12,14-tetraene-3,5-dione
CID 3635261
ethyl 2-[(Z)-2-iodobut-2-enyl]-1-methyl-4,9-dihydro-3H-pyrido[3,4-b]indole-1-carboxylate
CID 56649940
4-(2-ethoxyphenyl)-2-methyl-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10,12,14-tetraene-3,5-dione
CID 3775315
(2S)-4-(4-ethoxyphenyl)-2-methyl-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10,12,14-tetraene-3,5-dione
CID 7091426
ethyl 1-(2-phenylethynyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
CID 132523369

Frequently Asked Questions

What is the IUPAC name of 2-[(1S,2S,11bS)-1-ethoxycarbonyl-2,11b-dimethyl-3-oxo-1,5,6,11-tetrahydroindolizino[8,7-b]indol-2-yl]acetic acid?
The IUPAC name of 2-[(1S,2S,11bS)-1-ethoxycarbonyl-2,11b-dimethyl-3-oxo-1,5,6,11-tetrahydroindolizino[8,7-b]indol-2-yl]acetic acid (CID 101256721) is 2-[(1S,2S,11bS)-1-ethoxycarbonyl-2,11b-dimethyl-3-oxo-1,5,6,11-tetrahydroindolizino[8,7-b]indol-2-yl]acetic acid.
What is the SMILES notation for 2-[(1S,2S,11bS)-1-ethoxycarbonyl-2,11b-dimethyl-3-oxo-1,5,6,11-tetrahydroindolizino[8,7-b]indol-2-yl]acetic acid?
The canonical SMILES for 2-[(1S,2S,11bS)-1-ethoxycarbonyl-2,11b-dimethyl-3-oxo-1,5,6,11-tetrahydroindolizino[8,7-b]indol-2-yl]acetic acid is CCOC(=O)[C@H]1[C@](C)(CC(=O)O)C(=O)N2CCc3c([nH]c4ccccc34)[C@]12C.
What is the InChIKey of 2-[(1S,2S,11bS)-1-ethoxycarbonyl-2,11b-dimethyl-3-oxo-1,5,6,11-tetrahydroindolizino[8,7-b]indol-2-yl]acetic acid?
The InChIKey is ZXCMCZXEGOQINI-NDXORKPFSA-N. The full InChI is InChI=1S/C21H24N2O5/c1-4-28-18(26)16-20(2,11-15(24)25)19(27)23-10-9-13-12-7-5-6-8-14(12)22-17(13)21(16,23)3/h5-8,16,22H,4,9-11H2,1-3H3,(H,24,25)/t16-,20-,21-/m0/s1.
What are the key properties of 2-[(1S,2S,11bS)-1-ethoxycarbonyl-2,11b-dimethyl-3-oxo-1,5,6,11-tetrahydroindolizino[8,7-b]indol-2-yl]acetic acid?
2-[(1S,2S,11bS)-1-ethoxycarbonyl-2,11b-dimethyl-3-oxo-1,5,6,11-tetrahydroindolizino[8,7-b]indol-2-yl]acetic acid has a molecular weight of 384.43 g/mol, XLogP of 2.44, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,2S,11bS)-1-ethoxycarbonyl-2,11b-dimethyl-3-oxo-1,5,6,11-tetrahydroindolizino[8,7-b]indol-2-yl]acetic acid is sourced from PubChem (CID 101256721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).