2-(2-chloro-6H-isoindolo[2,1-a]indol-11-yl)-N,N-dimethylethanamine;2-hydroxybutanedioic acid

C23H25ClN2O5 — CID 10343447

IUPAC2-(2-chloro-6H-isoindolo[2,1-a]indol-11-yl)-N,N-dimethylethanamine;2-hydroxybutanedioic acid
SMILESCN(C)CCc1c2n(c3ccc(Cl)cc13)Cc1ccccc1-2.O=C(O)CC(O)C(=O)O
InChIInChI=1S/C19H19ClN2.C4H6O5/c1-21(2)10-9-16-17-11-14(20)7-8-18(17)22-12-13-5-3-4-6-15(13)19(16)22;5-2(4(8)9)1-3(6)7/h3-8,11H,9-10,12H2,1-2H3;2,5H,1H2,(H,6,7)(H,8,9)
InChIKeyOEVIRVWCHLFHDS-UHFFFAOYSA-N
MW444.92 g/mol
LogP3.33
Rot. Bonds6

About 2-(2-chloro-6H-isoindolo[2,1-a]indol-11-yl)-N,N-dimethylethanamine;2-hydroxybutanedioic acid

2-(2-chloro-6H-isoindolo[2,1-a]indol-11-yl)-N,N-dimethylethanamine;2-hydroxybutanedioic acid (PubChem CID 10343447) has the molecular formula C23H25ClN2O5 and a molecular weight of 444.92 g/mol. Its IUPAC name is 2-(2-chloro-6H-isoindolo[2,1-a]indol-11-yl)-N,N-dimethylethanamine;2-hydroxybutanedioic acid.

Molecular Properties

Compound Name2-(2-chloro-6H-isoindolo[2,1-a]indol-11-yl)-N,N-dimethylethanamine;2-hydroxybutanedioic acid
PubChem CID10343447
Molecular FormulaC23H25ClN2O5
Molecular Weight444.92 g/mol
Exact Mass444.15
IUPAC Name2-(2-chloro-6H-isoindolo[2,1-a]indol-11-yl)-N,N-dimethylethanamine;2-hydroxybutanedioic acid
SMILESCN(C)CCc1c2n(c3ccc(Cl)cc13)Cc1ccccc1-2.O=C(O)CC(O)C(=O)O
InChIInChI=1S/C19H19ClN2.C4H6O5/c1-21(2)10-9-16-17-11-14(20)7-8-18(17)22-12-13-5-3-4-6-15(13)19(16)22;5-2(4(8)9)1-3(6)7/h3-8,11H,9-10,12H2,1-2H3;2,5H,1H2,(H,6,7)(H,8,9)
InChIKeyOEVIRVWCHLFHDS-UHFFFAOYSA-N
XLogP3.33
TPSA103.00 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.92
LogP ≤ 53.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(2-chloro-6H-isoindolo[2,1-a]indol-11-yl)-N,N-dimethylethanamine;2-hydroxybutanedioic acid?
The IUPAC name of 2-(2-chloro-6H-isoindolo[2,1-a]indol-11-yl)-N,N-dimethylethanamine;2-hydroxybutanedioic acid (CID 10343447) is 2-(2-chloro-6H-isoindolo[2,1-a]indol-11-yl)-N,N-dimethylethanamine;2-hydroxybutanedioic acid.
What is the SMILES notation for 2-(2-chloro-6H-isoindolo[2,1-a]indol-11-yl)-N,N-dimethylethanamine;2-hydroxybutanedioic acid?
The canonical SMILES for 2-(2-chloro-6H-isoindolo[2,1-a]indol-11-yl)-N,N-dimethylethanamine;2-hydroxybutanedioic acid is CN(C)CCc1c2n(c3ccc(Cl)cc13)Cc1ccccc1-2.O=C(O)CC(O)C(=O)O.
What is the InChIKey of 2-(2-chloro-6H-isoindolo[2,1-a]indol-11-yl)-N,N-dimethylethanamine;2-hydroxybutanedioic acid?
The InChIKey is OEVIRVWCHLFHDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClN2.C4H6O5/c1-21(2)10-9-16-17-11-14(20)7-8-18(17)22-12-13-5-3-4-6-15(13)19(16)22;5-2(4(8)9)1-3(6)7/h3-8,11H,9-10,12H2,1-2H3;2,5H,1H2,(H,6,7)(H,8,9).
What are the key properties of 2-(2-chloro-6H-isoindolo[2,1-a]indol-11-yl)-N,N-dimethylethanamine;2-hydroxybutanedioic acid?
2-(2-chloro-6H-isoindolo[2,1-a]indol-11-yl)-N,N-dimethylethanamine;2-hydroxybutanedioic acid has a molecular weight of 444.92 g/mol, XLogP of 3.33, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloro-6H-isoindolo[2,1-a]indol-11-yl)-N,N-dimethylethanamine;2-hydroxybutanedioic acid is sourced from PubChem (CID 10343447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).