(2R,4R)-4-(chloromethyl)-1'-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-ylmethyl)spiro[1,3-dioxolane-2,3'-indole]-2'-one

C21H22ClN2O3+ — CID 7277271

IUPAC(2R,4R)-4-(chloromethyl)-1'-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-ylmethyl)spiro[1,3-dioxolane-2,3'-indole]-2'-one
SMILESO=C1N(C[NH+]2CCc3ccccc3C2)c2ccccc2[C@]12OC[C@H](CCl)O2
InChIInChI=1S/C21H21ClN2O3/c22-11-17-13-26-21(27-17)18-7-3-4-8-19(18)24(20(21)25)14-23-10-9-15-5-1-2-6-16(15)12-23/h1-8,17H,9-14H2/p+1/t17-,21+/m0/s1
InChIKeyXEDFTGXKVQWEPB-LAUBAEHRSA-O
MW385.87 g/mol
LogP1.44
Rot. Bonds3

About (2R,4R)-4-(chloromethyl)-1'-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-ylmethyl)spiro[1,3-dioxolane-2,3'-indole]-2'-one

(2R,4R)-4-(chloromethyl)-1'-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-ylmethyl)spiro[1,3-dioxolane-2,3'-indole]-2'-one (PubChem CID 7277271) has the molecular formula C21H22ClN2O3+ and a molecular weight of 385.87 g/mol. Its IUPAC name is (2R,4R)-4-(chloromethyl)-1'-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-ylmethyl)spiro[1,3-dioxolane-2,3'-indole]-2'-one.

Molecular Properties

Compound Name(2R,4R)-4-(chloromethyl)-1'-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-ylmethyl)spiro[1,3-dioxolane-2,3'-indole]-2'-one
PubChem CID7277271
Molecular FormulaC21H22ClN2O3+
Molecular Weight385.87 g/mol
Exact Mass385.13
IUPAC Name(2R,4R)-4-(chloromethyl)-1'-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-ylmethyl)spiro[1,3-dioxolane-2,3'-indole]-2'-one
SMILESO=C1N(C[NH+]2CCc3ccccc3C2)c2ccccc2[C@]12OC[C@H](CCl)O2
InChIInChI=1S/C21H21ClN2O3/c22-11-17-13-26-21(27-17)18-7-3-4-8-19(18)24(20(21)25)14-23-10-9-15-5-1-2-6-16(15)12-23/h1-8,17H,9-14H2/p+1/t17-,21+/m0/s1
InChIKeyXEDFTGXKVQWEPB-LAUBAEHRSA-O
XLogP1.44
TPSA43.21 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.87
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2R,4R)-1'-[(4-benzhydrylpiperazin-1-yl)methyl]-4-(chloromethyl)spiro[1,3-dioxolane-2,3'-indole]-2'-one
CID 51629115
(2S,4R)-1'-[[4-(2-fluorophenyl)piperazin-1-ium-1-yl]methyl]-4-methylspiro[1,3-dioxane-2,3'-indole]-2'-one
CID 7085352
(2S,4S)-4-[(4-chlorophenoxy)methyl]-1'-(morpholin-4-ylmethyl)spiro[1,3-dioxolane-2,3'-indole]-2'-one
CID 1273808
5,6-dichloro-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-ylmethyl)isoindole-1,3-dione
CID 7479861
(2R,4R)-4-[(4-chlorophenoxy)methyl]-1'-methylspiro[1,3-dioxolane-2,3'-indole]-2'-one
CID 1253453
4-bromo-5-methyl-1-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-ylmethyl)indole-2,3-dione
CID 7330828
(2R,4S)-4-[(4-chlorophenoxy)methyl]-1'-[(4-phenylpiperazin-1-yl)methyl]spiro[1,3-dioxolane-2,3'-indole]-2'-one
CID 1285524
4-[(4-chlorophenoxy)methyl]-1'-[(4-phenylpiperazin-1-yl)methyl]spiro[1,3-dioxolane-2,3'-indole]-2'-one
CID 3534895
1-cyclopentyl-3-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-ylmethyl)imidazolidine-2,4,5-trione
CID 7911016
1'-[(4-benzylpiperazine-1,4-diium-1-yl)methyl]-5-(hydroxymethyl)-5-nitrospiro[1,3-dioxane-2,3'-indole]-2'-one
CID 4168687
1'-benzylspiro[1,3-dioxolane-2,3'-indole]-2'-one
CID 7036178
(3S)-3-hydroxy-1-(morpholin-4-ium-4-ylmethyl)-3-[(2S)-1-oxo-3,4-dihydro-2H-naphthalen-2-yl]indol-2-one
CID 7288202

Frequently Asked Questions

What is the IUPAC name of (2R,4R)-4-(chloromethyl)-1'-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-ylmethyl)spiro[1,3-dioxolane-2,3'-indole]-2'-one?
The IUPAC name of (2R,4R)-4-(chloromethyl)-1'-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-ylmethyl)spiro[1,3-dioxolane-2,3'-indole]-2'-one (CID 7277271) is (2R,4R)-4-(chloromethyl)-1'-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-ylmethyl)spiro[1,3-dioxolane-2,3'-indole]-2'-one.
What is the SMILES notation for (2R,4R)-4-(chloromethyl)-1'-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-ylmethyl)spiro[1,3-dioxolane-2,3'-indole]-2'-one?
The canonical SMILES for (2R,4R)-4-(chloromethyl)-1'-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-ylmethyl)spiro[1,3-dioxolane-2,3'-indole]-2'-one is O=C1N(C[NH+]2CCc3ccccc3C2)c2ccccc2[C@]12OC[C@H](CCl)O2.
What is the InChIKey of (2R,4R)-4-(chloromethyl)-1'-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-ylmethyl)spiro[1,3-dioxolane-2,3'-indole]-2'-one?
The InChIKey is XEDFTGXKVQWEPB-LAUBAEHRSA-O. The full InChI is InChI=1S/C21H21ClN2O3/c22-11-17-13-26-21(27-17)18-7-3-4-8-19(18)24(20(21)25)14-23-10-9-15-5-1-2-6-16(15)12-23/h1-8,17H,9-14H2/p+1/t17-,21+/m0/s1.
What are the key properties of (2R,4R)-4-(chloromethyl)-1'-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-ylmethyl)spiro[1,3-dioxolane-2,3'-indole]-2'-one?
(2R,4R)-4-(chloromethyl)-1'-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-ylmethyl)spiro[1,3-dioxolane-2,3'-indole]-2'-one has a molecular weight of 385.87 g/mol, XLogP of 1.44, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4R)-4-(chloromethyl)-1'-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-ylmethyl)spiro[1,3-dioxolane-2,3'-indole]-2'-one is sourced from PubChem (CID 7277271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).