sodium;4-chloro-1,6-dimethylindole-2-carboxylic acid;ethyl 4-chloro-1,6-dimethylindole-2-carboxylate;ethyl 4-chloro-6-methyl-1H-indole-2-carboxylate;hydroxide

C36H37Cl3N3NaO7 — CID 163886550

IUPACsodium;4-chloro-1,6-dimethylindole-2-carboxylic acid;ethyl 4-chloro-1,6-dimethylindole-2-carboxylate;ethyl 4-chloro-6-methyl-1H-indole-2-carboxylate;hydroxide
SMILESCCOC(=O)c1cc2c(Cl)cc(C)cc2[nH]1.CCOC(=O)c1cc2c(Cl)cc(C)cc2n1C.Cc1cc(Cl)c2cc(C(=O)O)n(C)c2c1.[Na+].[OH-]
InChIInChI=1S/C13H14ClNO2.C12H12ClNO2.C11H10ClNO2.Na.H2O/c1-4-17-13(16)12-7-9-10(14)5-8(2)6-11(9)15(12)3;1-3-16-12(15)11-6-8-9(13)4-7(2)5-10(8)14-11;1-6-3-8(12)7-5-10(11(14)15)13(2)9(7)4-6;;/h5-7H,4H2,1-3H3;4-6,14H,3H2,1-2H3;3-5H,1-2H3,(H,14,15);;1H2/q;;;+1;/p-1
InChIKeyPXUVDLYSABJOJB-UHFFFAOYSA-M
MW753.05 g/mol
LogP6.29
Rot. Bonds5

About sodium;4-chloro-1,6-dimethylindole-2-carboxylic acid;ethyl 4-chloro-1,6-dimethylindole-2-carboxylate;ethyl 4-chloro-6-methyl-1H-indole-2-carboxylate;hydroxide

sodium;4-chloro-1,6-dimethylindole-2-carboxylic acid;ethyl 4-chloro-1,6-dimethylindole-2-carboxylate;ethyl 4-chloro-6-methyl-1H-indole-2-carboxylate;hydroxide (PubChem CID 163886550) has the molecular formula C36H37Cl3N3NaO7 and a molecular weight of 753.05 g/mol. Its IUPAC name is sodium;4-chloro-1,6-dimethylindole-2-carboxylic acid;ethyl 4-chloro-1,6-dimethylindole-2-carboxylate;ethyl 4-chloro-6-methyl-1H-indole-2-carboxylate;hydroxide.

Molecular Properties

Compound Namesodium;4-chloro-1,6-dimethylindole-2-carboxylic acid;ethyl 4-chloro-1,6-dimethylindole-2-carboxylate;ethyl 4-chloro-6-methyl-1H-indole-2-carboxylate;hydroxide
PubChem CID163886550
Molecular FormulaC36H37Cl3N3NaO7
Molecular Weight753.05 g/mol
Exact Mass751.16
IUPAC Namesodium;4-chloro-1,6-dimethylindole-2-carboxylic acid;ethyl 4-chloro-1,6-dimethylindole-2-carboxylate;ethyl 4-chloro-6-methyl-1H-indole-2-carboxylate;hydroxide
SMILESCCOC(=O)c1cc2c(Cl)cc(C)cc2[nH]1.CCOC(=O)c1cc2c(Cl)cc(C)cc2n1C.Cc1cc(Cl)c2cc(C(=O)O)n(C)c2c1.[Na+].[OH-]
InChIInChI=1S/C13H14ClNO2.C12H12ClNO2.C11H10ClNO2.Na.H2O/c1-4-17-13(16)12-7-9-10(14)5-8(2)6-11(9)15(12)3;1-3-16-12(15)11-6-8-9(13)4-7(2)5-10(8)14-11;1-6-3-8(12)7-5-10(11(14)15)13(2)9(7)4-6;;/h5-7H,4H2,1-3H3;4-6,14H,3H2,1-2H3;3-5H,1-2H3,(H,14,15);;1H2/q;;;+1;/p-1
InChIKeyPXUVDLYSABJOJB-UHFFFAOYSA-M
XLogP6.29
TPSA145.55 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500753.05
LogP ≤ 56.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

ethyl 6-chloro-3-[1-[(4-chlorophenyl)methyl]-3-(4-fluorophenyl)indol-2-yl]-1H-indole-2-carboxylate
CID 127035026
Lynamicin G
CID 118712025
Ethyl 6-chloro-1,10-dihydropyrrolo[2,3-a]carbazole-2-carboxylate
CID 11209178
ethyl 6-chloro-3-[1-[(4-chlorophenyl)methyl]-3-phenylindol-2-yl]-1H-indole-2-carboxylate
CID 127035023
ethyl 6-chloro-3-[3-(4-chlorophenyl)-1-[(4-chlorophenyl)methyl]indol-2-yl]-1H-indole-2-carboxylate
CID 127035025
6-[3-chloro-5-(phenylmethoxycarbonylamino)phenyl]-1H-indole-2-carboxylic acid
CID 177663485
bis(3-(5-chloro-2,6-dimethyl-1H-indol-3-yl)propanoic acid);3-[5-chloro-2-ethoxycarbonyl-4-(trifluoromethyl)-1H-indol-3-yl]propanoic acid;5-chloro-3-(3-ethoxy-3-oxopropyl)-6-methyl-1H-indole-2-carboxylic acid;ethyl 3-(1-benzyl-5-chloro-2-methylindol-3-yl)propanoate;ethyl 6-chloro-3-(3-ethoxy-3-oxopropyl)-5-methyl-1H-indole-2-carboxylate
CID 158936047
1-benzyl-5-chloro-3-(3-ethoxy-3-oxopropyl)indole-2-carboxylic acid;3-(1-benzyl-5-chloro-2-methylindol-3-yl)propanoic acid;3-(2,5-dimethyl-1H-indol-3-yl)propanoic acid;ethyl 5-chloro-3-(3-ethoxy-3-oxopropyl)-1H-indole-2-carboxylate;ethyl 3-[5-chloro-2-methyl-4-(trifluoromethyl)-1H-indol-3-yl]propanoate;ethyl 3-(3-ethoxy-3-oxopropyl)-5-methyl-1H-indole-2-carboxylate
CID 160930330
3-(4-chlorophenyl)-1-[(3-chlorophenyl)methyl]-5-(trifluoromethyl)pyrrole-2-carboxylic acid;ethyl 3-(4-chlorophenyl)-1-[(3-chlorophenyl)methyl]-5-(trifluoromethyl)pyrrole-2-carboxylate;ethyl 3-(4-chlorophenyl)-5-(trifluoromethyl)-1H-pyrrole-2-carboxylate
CID 161434791
Bis(2-carbethoxy-3-indolyl)-o-chlorophenylmethane
CID 12459047
7,7'-Dichloro-2,2'-dicarbethoxybis(5-indolyl)methane
CID 14117326
Diethyl 3,3'-[(2,4-dichlorophenyl)methylidene]bis(1H-indole-2-carboxylate)
CID 168327181

Frequently Asked Questions

What is the IUPAC name of sodium;4-chloro-1,6-dimethylindole-2-carboxylic acid;ethyl 4-chloro-1,6-dimethylindole-2-carboxylate;ethyl 4-chloro-6-methyl-1H-indole-2-carboxylate;hydroxide?
The IUPAC name of sodium;4-chloro-1,6-dimethylindole-2-carboxylic acid;ethyl 4-chloro-1,6-dimethylindole-2-carboxylate;ethyl 4-chloro-6-methyl-1H-indole-2-carboxylate;hydroxide (CID 163886550) is sodium;4-chloro-1,6-dimethylindole-2-carboxylic acid;ethyl 4-chloro-1,6-dimethylindole-2-carboxylate;ethyl 4-chloro-6-methyl-1H-indole-2-carboxylate;hydroxide.
What is the SMILES notation for sodium;4-chloro-1,6-dimethylindole-2-carboxylic acid;ethyl 4-chloro-1,6-dimethylindole-2-carboxylate;ethyl 4-chloro-6-methyl-1H-indole-2-carboxylate;hydroxide?
The canonical SMILES for sodium;4-chloro-1,6-dimethylindole-2-carboxylic acid;ethyl 4-chloro-1,6-dimethylindole-2-carboxylate;ethyl 4-chloro-6-methyl-1H-indole-2-carboxylate;hydroxide is CCOC(=O)c1cc2c(Cl)cc(C)cc2[nH]1.CCOC(=O)c1cc2c(Cl)cc(C)cc2n1C.Cc1cc(Cl)c2cc(C(=O)O)n(C)c2c1.[Na+].[OH-].
What is the InChIKey of sodium;4-chloro-1,6-dimethylindole-2-carboxylic acid;ethyl 4-chloro-1,6-dimethylindole-2-carboxylate;ethyl 4-chloro-6-methyl-1H-indole-2-carboxylate;hydroxide?
The InChIKey is PXUVDLYSABJOJB-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H14ClNO2.C12H12ClNO2.C11H10ClNO2.Na.H2O/c1-4-17-13(16)12-7-9-10(14)5-8(2)6-11(9)15(12)3;1-3-16-12(15)11-6-8-9(13)4-7(2)5-10(8)14-11;1-6-3-8(12)7-5-10(11(14)15)13(2)9(7)4-6;;/h5-7H,4H2,1-3H3;4-6,14H,3H2,1-2H3;3-5H,1-2H3,(H,14,15);;1H2/q;;;+1;/p-1.
What are the key properties of sodium;4-chloro-1,6-dimethylindole-2-carboxylic acid;ethyl 4-chloro-1,6-dimethylindole-2-carboxylate;ethyl 4-chloro-6-methyl-1H-indole-2-carboxylate;hydroxide?
sodium;4-chloro-1,6-dimethylindole-2-carboxylic acid;ethyl 4-chloro-1,6-dimethylindole-2-carboxylate;ethyl 4-chloro-6-methyl-1H-indole-2-carboxylate;hydroxide has a molecular weight of 753.05 g/mol, XLogP of 6.29, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;4-chloro-1,6-dimethylindole-2-carboxylic acid;ethyl 4-chloro-1,6-dimethylindole-2-carboxylate;ethyl 4-chloro-6-methyl-1H-indole-2-carboxylate;hydroxide is sourced from PubChem (CID 163886550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).