2-chloro-11-ethyl-6H-isoindolo[2,1-a]indole;N-ethylethanamine;2-hydroxypropane-1,2,3-tricarboxylic acid

C27H33ClN2O7 — CID 68565801

IUPAC2-chloro-11-ethyl-6H-isoindolo[2,1-a]indole;N-ethylethanamine;2-hydroxypropane-1,2,3-tricarboxylic acid
SMILESCCNCC.CCc1c2n(c3ccc(Cl)cc13)Cc1ccccc1-2.O=C(O)CC(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C17H14ClN.C6H8O7.C4H11N/c1-2-13-15-9-12(18)7-8-16(15)19-10-11-5-3-4-6-14(11)17(13)19;7-3(8)1-6(13,5(11)12)2-4(9)10;1-3-5-4-2/h3-9H,2,10H2,1H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);5H,3-4H2,1-2H3
InChIKeyIMAOUNVQMPLYDA-UHFFFAOYSA-N
MW533.02 g/mol
LogP4.25
Rot. Bonds8

About 2-chloro-11-ethyl-6H-isoindolo[2,1-a]indole;N-ethylethanamine;2-hydroxypropane-1,2,3-tricarboxylic acid

2-chloro-11-ethyl-6H-isoindolo[2,1-a]indole;N-ethylethanamine;2-hydroxypropane-1,2,3-tricarboxylic acid (PubChem CID 68565801) has the molecular formula C27H33ClN2O7 and a molecular weight of 533.02 g/mol. Its IUPAC name is 2-chloro-11-ethyl-6H-isoindolo[2,1-a]indole;N-ethylethanamine;2-hydroxypropane-1,2,3-tricarboxylic acid.

Molecular Properties

Compound Name2-chloro-11-ethyl-6H-isoindolo[2,1-a]indole;N-ethylethanamine;2-hydroxypropane-1,2,3-tricarboxylic acid
PubChem CID68565801
Molecular FormulaC27H33ClN2O7
Molecular Weight533.02 g/mol
Exact Mass532.20
IUPAC Name2-chloro-11-ethyl-6H-isoindolo[2,1-a]indole;N-ethylethanamine;2-hydroxypropane-1,2,3-tricarboxylic acid
SMILESCCNCC.CCc1c2n(c3ccc(Cl)cc13)Cc1ccccc1-2.O=C(O)CC(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C17H14ClN.C6H8O7.C4H11N/c1-2-13-15-9-12(18)7-8-16(15)19-10-11-5-3-4-6-14(11)17(13)19;7-3(8)1-6(13,5(11)12)2-4(9)10;1-3-5-4-2/h3-9H,2,10H2,1H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);5H,3-4H2,1-2H3
InChIKeyIMAOUNVQMPLYDA-UHFFFAOYSA-N
XLogP4.25
TPSA149.09 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.02
LogP ≤ 54.25
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-11-ethyl-6H-isoindolo[2,1-a]indole;N-ethylethanamine;2-hydroxypropane-1,2,3-tricarboxylic acid?
The IUPAC name of 2-chloro-11-ethyl-6H-isoindolo[2,1-a]indole;N-ethylethanamine;2-hydroxypropane-1,2,3-tricarboxylic acid (CID 68565801) is 2-chloro-11-ethyl-6H-isoindolo[2,1-a]indole;N-ethylethanamine;2-hydroxypropane-1,2,3-tricarboxylic acid.
What is the SMILES notation for 2-chloro-11-ethyl-6H-isoindolo[2,1-a]indole;N-ethylethanamine;2-hydroxypropane-1,2,3-tricarboxylic acid?
The canonical SMILES for 2-chloro-11-ethyl-6H-isoindolo[2,1-a]indole;N-ethylethanamine;2-hydroxypropane-1,2,3-tricarboxylic acid is CCNCC.CCc1c2n(c3ccc(Cl)cc13)Cc1ccccc1-2.O=C(O)CC(O)(CC(=O)O)C(=O)O.
What is the InChIKey of 2-chloro-11-ethyl-6H-isoindolo[2,1-a]indole;N-ethylethanamine;2-hydroxypropane-1,2,3-tricarboxylic acid?
The InChIKey is IMAOUNVQMPLYDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClN.C6H8O7.C4H11N/c1-2-13-15-9-12(18)7-8-16(15)19-10-11-5-3-4-6-14(11)17(13)19;7-3(8)1-6(13,5(11)12)2-4(9)10;1-3-5-4-2/h3-9H,2,10H2,1H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);5H,3-4H2,1-2H3.
What are the key properties of 2-chloro-11-ethyl-6H-isoindolo[2,1-a]indole;N-ethylethanamine;2-hydroxypropane-1,2,3-tricarboxylic acid?
2-chloro-11-ethyl-6H-isoindolo[2,1-a]indole;N-ethylethanamine;2-hydroxypropane-1,2,3-tricarboxylic acid has a molecular weight of 533.02 g/mol, XLogP of 4.25, 8 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-11-ethyl-6H-isoindolo[2,1-a]indole;N-ethylethanamine;2-hydroxypropane-1,2,3-tricarboxylic acid is sourced from PubChem (CID 68565801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).