sodium;ethyl 2-(1,2-dimethylbenzo[e]indol-1-yl)acetate;ethyl 2-(1,2,7-trimethylbenzo[e]indol-1-yl)acetate

C37H40N2NaO4+ — CID 159637671

IUPACsodium;ethyl 2-(1,2-dimethylbenzo[e]indol-1-yl)acetate;ethyl 2-(1,2,7-trimethylbenzo[e]indol-1-yl)acetate
SMILESCCOC(=O)CC1(C)C(C)=Nc2ccc3cc(C)ccc3c21.CCOC(=O)CC1(C)C(C)=Nc2ccc3ccccc3c21.[Na+]
InChIInChI=1S/C19H21NO2.C18H19NO2.Na/c1-5-22-17(21)11-19(4)13(3)20-16-9-7-14-10-12(2)6-8-15(14)18(16)19;1-4-21-16(20)11-18(3)12(2)19-15-10-9-13-7-5-6-8-14(13)17(15)18;/h6-10H,5,11H2,1-4H3;5-10H,4,11H2,1-3H3;/q;;+1
InChIKeyRMOISFOEMKVEQF-UHFFFAOYSA-N
MW599.73 g/mol
LogP5.63
Rot. Bonds6

About sodium;ethyl 2-(1,2-dimethylbenzo[e]indol-1-yl)acetate;ethyl 2-(1,2,7-trimethylbenzo[e]indol-1-yl)acetate

sodium;ethyl 2-(1,2-dimethylbenzo[e]indol-1-yl)acetate;ethyl 2-(1,2,7-trimethylbenzo[e]indol-1-yl)acetate (PubChem CID 159637671) has the molecular formula C37H40N2NaO4+ and a molecular weight of 599.73 g/mol. Its IUPAC name is sodium;ethyl 2-(1,2-dimethylbenzo[e]indol-1-yl)acetate;ethyl 2-(1,2,7-trimethylbenzo[e]indol-1-yl)acetate.

Molecular Properties

Compound Namesodium;ethyl 2-(1,2-dimethylbenzo[e]indol-1-yl)acetate;ethyl 2-(1,2,7-trimethylbenzo[e]indol-1-yl)acetate
PubChem CID159637671
Molecular FormulaC37H40N2NaO4+
Molecular Weight599.73 g/mol
Exact Mass599.29
IUPAC Namesodium;ethyl 2-(1,2-dimethylbenzo[e]indol-1-yl)acetate;ethyl 2-(1,2,7-trimethylbenzo[e]indol-1-yl)acetate
SMILESCCOC(=O)CC1(C)C(C)=Nc2ccc3cc(C)ccc3c21.CCOC(=O)CC1(C)C(C)=Nc2ccc3ccccc3c21.[Na+]
InChIInChI=1S/C19H21NO2.C18H19NO2.Na/c1-5-22-17(21)11-19(4)13(3)20-16-9-7-14-10-12(2)6-8-15(14)18(16)19;1-4-21-16(20)11-18(3)12(2)19-15-10-9-13-7-5-6-8-14(13)17(15)18;/h6-10H,5,11H2,1-4H3;5-10H,4,11H2,1-3H3;/q;;+1
InChIKeyRMOISFOEMKVEQF-UHFFFAOYSA-N
XLogP5.63
TPSA77.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.73
LogP ≤ 55.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 2-(1,2-dimethylbenzo[e]indol-1-yl)acetate
CID 135232507
1,1-dimethylbenzo[e]indole-2-carboxylic acid;hydrochloride
CID 69037883
ethyl 2-[1-(3,3-diethoxypropyl)-2,3-dimethylindol-1-ium-3-yl]acetate;ethyl 2-(2,3-dimethylindol-3-yl)acetate
CID 162183885
7-methyl-2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4(9),5,7,10,13,15,17,19,21-undecaene
CID 170258496
(2,6-dimethyl-4-phenylmethoxycarbonylphenyl) 1,1-dimethylbenzo[e]indole-2-carboxylate
CID 11619895
(6-methylnaphthalen-1-yl)methyl acetate
CID 13499502
ethyl acetate;phenanthrene
CID 160726264
ethyl chrysene-1-carboxylate
CID 86251232
ethyl (3R)-3-amino-3-anthracen-9-ylpropanoate;hydrochloride
CID 171197606
ethane;1-ethyl-6-methylnaphthalene
CID 91003856
bis(1,7-dimethylphenanthrene);1,8-dimethylphenanthrene;2,7-dimethylphenanthrene;3,6-dimethylphenanthrene;ethane;triphenylene
CID 161112434
ethyl 2-(2-benzothiophen-1-yl)acetate
CID 125467853

Frequently Asked Questions

What is the IUPAC name of sodium;ethyl 2-(1,2-dimethylbenzo[e]indol-1-yl)acetate;ethyl 2-(1,2,7-trimethylbenzo[e]indol-1-yl)acetate?
The IUPAC name of sodium;ethyl 2-(1,2-dimethylbenzo[e]indol-1-yl)acetate;ethyl 2-(1,2,7-trimethylbenzo[e]indol-1-yl)acetate (CID 159637671) is sodium;ethyl 2-(1,2-dimethylbenzo[e]indol-1-yl)acetate;ethyl 2-(1,2,7-trimethylbenzo[e]indol-1-yl)acetate.
What is the SMILES notation for sodium;ethyl 2-(1,2-dimethylbenzo[e]indol-1-yl)acetate;ethyl 2-(1,2,7-trimethylbenzo[e]indol-1-yl)acetate?
The canonical SMILES for sodium;ethyl 2-(1,2-dimethylbenzo[e]indol-1-yl)acetate;ethyl 2-(1,2,7-trimethylbenzo[e]indol-1-yl)acetate is CCOC(=O)CC1(C)C(C)=Nc2ccc3cc(C)ccc3c21.CCOC(=O)CC1(C)C(C)=Nc2ccc3ccccc3c21.[Na+].
What is the InChIKey of sodium;ethyl 2-(1,2-dimethylbenzo[e]indol-1-yl)acetate;ethyl 2-(1,2,7-trimethylbenzo[e]indol-1-yl)acetate?
The InChIKey is RMOISFOEMKVEQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO2.C18H19NO2.Na/c1-5-22-17(21)11-19(4)13(3)20-16-9-7-14-10-12(2)6-8-15(14)18(16)19;1-4-21-16(20)11-18(3)12(2)19-15-10-9-13-7-5-6-8-14(13)17(15)18;/h6-10H,5,11H2,1-4H3;5-10H,4,11H2,1-3H3;/q;;+1.
What are the key properties of sodium;ethyl 2-(1,2-dimethylbenzo[e]indol-1-yl)acetate;ethyl 2-(1,2,7-trimethylbenzo[e]indol-1-yl)acetate?
sodium;ethyl 2-(1,2-dimethylbenzo[e]indol-1-yl)acetate;ethyl 2-(1,2,7-trimethylbenzo[e]indol-1-yl)acetate has a molecular weight of 599.73 g/mol, XLogP of 5.63, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;ethyl 2-(1,2-dimethylbenzo[e]indol-1-yl)acetate;ethyl 2-(1,2,7-trimethylbenzo[e]indol-1-yl)acetate is sourced from PubChem (CID 159637671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).