3-(1-ethyl-2,3,5,6,11,11b-hexahydroindolizino[8,7-b]indol-1-yl)propanoic acid

C19H24N2O2 — CID 70534301

IUPAC3-(1-ethyl-2,3,5,6,11,11b-hexahydroindolizino[8,7-b]indol-1-yl)propanoic acid
SMILESCCC1(CCC(=O)O)CCN2CCc3c([nH]c4ccccc34)C21
InChIInChI=1S/C19H24N2O2/c1-2-19(9-7-16(22)23)10-12-21-11-8-14-13-5-3-4-6-15(13)20-17(14)18(19)21/h3-6,18,20H,2,7-12H2,1H3,(H,22,23)
InChIKeySEHWZUBEMZRGJS-UHFFFAOYSA-N
MW312.41 g/mol
LogP3.73
Rot. Bonds4

About 3-(1-ethyl-2,3,5,6,11,11b-hexahydroindolizino[8,7-b]indol-1-yl)propanoic acid

3-(1-ethyl-2,3,5,6,11,11b-hexahydroindolizino[8,7-b]indol-1-yl)propanoic acid (PubChem CID 70534301) has the molecular formula C19H24N2O2 and a molecular weight of 312.41 g/mol. Its IUPAC name is 3-(1-ethyl-2,3,5,6,11,11b-hexahydroindolizino[8,7-b]indol-1-yl)propanoic acid.

Molecular Properties

Compound Name3-(1-ethyl-2,3,5,6,11,11b-hexahydroindolizino[8,7-b]indol-1-yl)propanoic acid
PubChem CID70534301
Molecular FormulaC19H24N2O2
Molecular Weight312.41 g/mol
Exact Mass312.18
IUPAC Name3-(1-ethyl-2,3,5,6,11,11b-hexahydroindolizino[8,7-b]indol-1-yl)propanoic acid
SMILESCCC1(CCC(=O)O)CCN2CCc3c([nH]c4ccccc34)C21
InChIInChI=1S/C19H24N2O2/c1-2-19(9-7-16(22)23)10-12-21-11-8-14-13-5-3-4-6-15(13)20-17(14)18(19)21/h3-6,18,20H,2,7-12H2,1H3,(H,22,23)
InChIKeySEHWZUBEMZRGJS-UHFFFAOYSA-N
XLogP3.73
TPSA56.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.41
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Related Compounds

3-[(1R,12bS)-1-ethyl-3,4,6,7,12,12b-hexahydro-2H-indolo[2,3-a]quinolizin-1-yl]-N-cyclopropylpropanamide
CID 70416982
3-[(1R,12bS)-1-ethyl-3,4,6,7,12,12b-hexahydro-2H-indolo[2,3-a]quinolizin-1-yl]-N-(furan-2-ylmethyl)propanamide
CID 70417409
3-[(1R,12bS)-1-ethyl-3,4,6,7,12,12b-hexahydro-2H-indolo[2,3-a]quinolizin-1-yl]-2-hydroxypropanoic acid
CID 22827346
3-(1-ethyl-3,4,6,7,12,12b-hexahydro-2H-indolo[2,3-a]quinolizin-1-yl)propan-1-amine
CID 21406402
methyl 2-[(1S,12bS)-1-ethyl-3,4,6,7,12,12b-hexahydro-2H-indolo[2,3-a]quinolizin-1-yl]acetate
CID 153284466
[(1R,12bR)-1-propyl-3,4,6,7,12,12b-hexahydro-2H-indolo[2,3-a]quinolizin-1-yl]methanol
CID 10149526
3-(1-ethyl-3,4,6,7,12,12b-hexahydro-2H-indolo[2,3-a]quinolizin-1-yl)-2-hydroxyiminopropanoic acid
CID 131713638
methyl 3-(1-butyl-3,4,6,7,12,12b-hexahydro-2H-indolo[2,3-a]quinolizin-1-yl)propanoate
CID 626504
methyl 3-[(1S,12bS)-1-ethyl-4-oxo-2,3,6,7,12,12b-hexahydroindolo[2,3-a]quinolizin-1-yl]propanoate
CID 134990220
[(1R,12bR)-1-methyl-3,4,6,7,12,12b-hexahydro-2H-indolo[2,3-a]quinolizin-1-yl]methanol
CID 10286084
N-[(1-ethyl-3,4,6,7,12,12b-hexahydro-2H-indolo[2,3-a]quinolizin-1-yl)methyl]-3,4,5-trimethoxybenzamide;hydrochloride
CID 172842605
methyl 3-[(1R,12bS)-1-ethyl-10-nitro-3,4,6,7,12,12b-hexahydro-2H-indolo[2,3-a]quinolizin-1-yl]propanoate
CID 70417322

Frequently Asked Questions

What is the IUPAC name of 3-(1-ethyl-2,3,5,6,11,11b-hexahydroindolizino[8,7-b]indol-1-yl)propanoic acid?
The IUPAC name of 3-(1-ethyl-2,3,5,6,11,11b-hexahydroindolizino[8,7-b]indol-1-yl)propanoic acid (CID 70534301) is 3-(1-ethyl-2,3,5,6,11,11b-hexahydroindolizino[8,7-b]indol-1-yl)propanoic acid.
What is the SMILES notation for 3-(1-ethyl-2,3,5,6,11,11b-hexahydroindolizino[8,7-b]indol-1-yl)propanoic acid?
The canonical SMILES for 3-(1-ethyl-2,3,5,6,11,11b-hexahydroindolizino[8,7-b]indol-1-yl)propanoic acid is CCC1(CCC(=O)O)CCN2CCc3c([nH]c4ccccc34)C21.
What is the InChIKey of 3-(1-ethyl-2,3,5,6,11,11b-hexahydroindolizino[8,7-b]indol-1-yl)propanoic acid?
The InChIKey is SEHWZUBEMZRGJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N2O2/c1-2-19(9-7-16(22)23)10-12-21-11-8-14-13-5-3-4-6-15(13)20-17(14)18(19)21/h3-6,18,20H,2,7-12H2,1H3,(H,22,23).
What are the key properties of 3-(1-ethyl-2,3,5,6,11,11b-hexahydroindolizino[8,7-b]indol-1-yl)propanoic acid?
3-(1-ethyl-2,3,5,6,11,11b-hexahydroindolizino[8,7-b]indol-1-yl)propanoic acid has a molecular weight of 312.41 g/mol, XLogP of 3.73, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-ethyl-2,3,5,6,11,11b-hexahydroindolizino[8,7-b]indol-1-yl)propanoic acid is sourced from PubChem (CID 70534301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).