(1S,12bR)-1-ethyl-12,12b-dimethyl-3,4,6,7-tetrahydro-2H-indolo[2,3-a]quinolizine-1-carboxylic acid;ethanesulfonic acid

C22H32N2O5S — CID 88632265

IUPAC(1S,12bR)-1-ethyl-12,12b-dimethyl-3,4,6,7-tetrahydro-2H-indolo[2,3-a]quinolizine-1-carboxylic acid;ethanesulfonic acid
SMILESCCS(=O)(=O)O.CC[C@]1(C(=O)O)CCCN2CCc3c(n(C)c4ccccc34)[C@]21C
InChIInChI=1S/C20H26N2O2.C2H6O3S/c1-4-20(18(23)24)11-7-12-22-13-10-15-14-8-5-6-9-16(14)21(3)17(15)19(20,22)2;1-2-6(3,4)5/h5-6,8-9H,4,7,10-13H2,1-3H3,(H,23,24);2H2,1H3,(H,3,4,5)/t19-,20+;/m0./s1
InChIKeyPRZFTQPAFCTSMI-CMXBXVFLSA-N
MW436.57 g/mol
LogP3.42
Rot. Bonds3

About (1S,12bR)-1-ethyl-12,12b-dimethyl-3,4,6,7-tetrahydro-2H-indolo[2,3-a]quinolizine-1-carboxylic acid;ethanesulfonic acid

(1S,12bR)-1-ethyl-12,12b-dimethyl-3,4,6,7-tetrahydro-2H-indolo[2,3-a]quinolizine-1-carboxylic acid;ethanesulfonic acid (PubChem CID 88632265) has the molecular formula C22H32N2O5S and a molecular weight of 436.57 g/mol. Its IUPAC name is (1S,12bR)-1-ethyl-12,12b-dimethyl-3,4,6,7-tetrahydro-2H-indolo[2,3-a]quinolizine-1-carboxylic acid;ethanesulfonic acid.

Molecular Properties

Compound Name(1S,12bR)-1-ethyl-12,12b-dimethyl-3,4,6,7-tetrahydro-2H-indolo[2,3-a]quinolizine-1-carboxylic acid;ethanesulfonic acid
PubChem CID88632265
Molecular FormulaC22H32N2O5S
Molecular Weight436.57 g/mol
Exact Mass436.20
IUPAC Name(1S,12bR)-1-ethyl-12,12b-dimethyl-3,4,6,7-tetrahydro-2H-indolo[2,3-a]quinolizine-1-carboxylic acid;ethanesulfonic acid
SMILESCCS(=O)(=O)O.CC[C@]1(C(=O)O)CCCN2CCc3c(n(C)c4ccccc34)[C@]21C
InChIInChI=1S/C20H26N2O2.C2H6O3S/c1-4-20(18(23)24)11-7-12-22-13-10-15-14-8-5-6-9-16(14)21(3)17(15)19(20,22)2;1-2-6(3,4)5/h5-6,8-9H,4,7,10-13H2,1-3H3,(H,23,24);2H2,1H3,(H,3,4,5)/t19-,20+;/m0./s1
InChIKeyPRZFTQPAFCTSMI-CMXBXVFLSA-N
XLogP3.42
TPSA99.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.57
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1S,12bR)-1-ethyl-12,12b-dimethyl-3,4,6,7-tetrahydro-2H-indolo[2,3-a]quinolizine-1-carboxylic acid;ethanesulfonic acid?
The IUPAC name of (1S,12bR)-1-ethyl-12,12b-dimethyl-3,4,6,7-tetrahydro-2H-indolo[2,3-a]quinolizine-1-carboxylic acid;ethanesulfonic acid (CID 88632265) is (1S,12bR)-1-ethyl-12,12b-dimethyl-3,4,6,7-tetrahydro-2H-indolo[2,3-a]quinolizine-1-carboxylic acid;ethanesulfonic acid.
What is the SMILES notation for (1S,12bR)-1-ethyl-12,12b-dimethyl-3,4,6,7-tetrahydro-2H-indolo[2,3-a]quinolizine-1-carboxylic acid;ethanesulfonic acid?
The canonical SMILES for (1S,12bR)-1-ethyl-12,12b-dimethyl-3,4,6,7-tetrahydro-2H-indolo[2,3-a]quinolizine-1-carboxylic acid;ethanesulfonic acid is CCS(=O)(=O)O.CC[C@]1(C(=O)O)CCCN2CCc3c(n(C)c4ccccc34)[C@]21C.
What is the InChIKey of (1S,12bR)-1-ethyl-12,12b-dimethyl-3,4,6,7-tetrahydro-2H-indolo[2,3-a]quinolizine-1-carboxylic acid;ethanesulfonic acid?
The InChIKey is PRZFTQPAFCTSMI-CMXBXVFLSA-N. The full InChI is InChI=1S/C20H26N2O2.C2H6O3S/c1-4-20(18(23)24)11-7-12-22-13-10-15-14-8-5-6-9-16(14)21(3)17(15)19(20,22)2;1-2-6(3,4)5/h5-6,8-9H,4,7,10-13H2,1-3H3,(H,23,24);2H2,1H3,(H,3,4,5)/t19-,20+;/m0./s1.
What are the key properties of (1S,12bR)-1-ethyl-12,12b-dimethyl-3,4,6,7-tetrahydro-2H-indolo[2,3-a]quinolizine-1-carboxylic acid;ethanesulfonic acid?
(1S,12bR)-1-ethyl-12,12b-dimethyl-3,4,6,7-tetrahydro-2H-indolo[2,3-a]quinolizine-1-carboxylic acid;ethanesulfonic acid has a molecular weight of 436.57 g/mol, XLogP of 3.42, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,12bR)-1-ethyl-12,12b-dimethyl-3,4,6,7-tetrahydro-2H-indolo[2,3-a]quinolizine-1-carboxylic acid;ethanesulfonic acid is sourced from PubChem (CID 88632265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).