sodium;1-[1-[2-(difluoromethyl)-4-pyridinyl]ethyl]-2-methylindole-3-carboxylic acid;methanol;methyl 1-[1-[2-(difluoromethyl)-4-pyridinyl]ethyl]-2-methylindole-3-carboxylate;hydroxide;hydrate

C38H41F4N4NaO7 — CID 159955717

IUPACsodium;1-[1-[2-(difluoromethyl)-4-pyridinyl]ethyl]-2-methylindole-3-carboxylic acid;methanol;methyl 1-[1-[2-(difluoromethyl)-4-pyridinyl]ethyl]-2-methylindole-3-carboxylate;hydroxide;hydrate
SMILESCO.COC(=O)c1c(C)n(C(C)c2ccnc(C(F)F)c2)c2ccccc12.Cc1c(C(=O)O)c2ccccc2n1C(C)c1ccnc(C(F)F)c1.O.[Na+].[OH-]
InChIInChI=1S/C19H18F2N2O2.C18H16F2N2O2.CH4O.Na.2H2O/c1-11(13-8-9-22-15(10-13)18(20)21)23-12(2)17(19(24)25-3)14-6-4-5-7-16(14)23;1-10(12-7-8-21-14(9-12)17(19)20)22-11(2)16(18(23)24)13-5-3-4-6-15(13)22;1-2;;;/h4-11,18H,1-3H3;3-10,17H,1-2H3,(H,23,24);2H,1H3;;2*1H2/q;;;+1;;/p-1
InChIKeyNKZROXBCVGYTON-UHFFFAOYSA-M
MW764.75 g/mol
LogP4.88
Rot. Bonds8

About sodium;1-[1-[2-(difluoromethyl)-4-pyridinyl]ethyl]-2-methylindole-3-carboxylic acid;methanol;methyl 1-[1-[2-(difluoromethyl)-4-pyridinyl]ethyl]-2-methylindole-3-carboxylate;hydroxide;hydrate

sodium;1-[1-[2-(difluoromethyl)-4-pyridinyl]ethyl]-2-methylindole-3-carboxylic acid;methanol;methyl 1-[1-[2-(difluoromethyl)-4-pyridinyl]ethyl]-2-methylindole-3-carboxylate;hydroxide;hydrate (PubChem CID 159955717) has the molecular formula C38H41F4N4NaO7 and a molecular weight of 764.75 g/mol. Its IUPAC name is sodium;1-[1-[2-(difluoromethyl)-4-pyridinyl]ethyl]-2-methylindole-3-carboxylic acid;methanol;methyl 1-[1-[2-(difluoromethyl)-4-pyridinyl]ethyl]-2-methylindole-3-carboxylate;hydroxide;hydrate.

Molecular Properties

Compound Namesodium;1-[1-[2-(difluoromethyl)-4-pyridinyl]ethyl]-2-methylindole-3-carboxylic acid;methanol;methyl 1-[1-[2-(difluoromethyl)-4-pyridinyl]ethyl]-2-methylindole-3-carboxylate;hydroxide;hydrate
PubChem CID159955717
Molecular FormulaC38H41F4N4NaO7
Molecular Weight764.75 g/mol
Exact Mass764.28
IUPAC Namesodium;1-[1-[2-(difluoromethyl)-4-pyridinyl]ethyl]-2-methylindole-3-carboxylic acid;methanol;methyl 1-[1-[2-(difluoromethyl)-4-pyridinyl]ethyl]-2-methylindole-3-carboxylate;hydroxide;hydrate
SMILESCO.COC(=O)c1c(C)n(C(C)c2ccnc(C(F)F)c2)c2ccccc12.Cc1c(C(=O)O)c2ccccc2n1C(C)c1ccnc(C(F)F)c1.O.[Na+].[OH-]
InChIInChI=1S/C19H18F2N2O2.C18H16F2N2O2.CH4O.Na.2H2O/c1-11(13-8-9-22-15(10-13)18(20)21)23-12(2)17(19(24)25-3)14-6-4-5-7-16(14)23;1-10(12-7-8-21-14(9-12)17(19)20)22-11(2)16(18(23)24)13-5-3-4-6-15(13)22;1-2;;;/h4-11,18H,1-3H3;3-10,17H,1-2H3,(H,23,24);2H,1H3;;2*1H2/q;;;+1;;/p-1
InChIKeyNKZROXBCVGYTON-UHFFFAOYSA-M
XLogP4.88
TPSA180.97 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms54
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500764.75
LogP ≤ 54.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze sodium;1-[1-[2-(difluoromethyl)-4-pyridinyl]ethyl]-2-methylindole-3-carboxylic acid;methanol;methyl 1-[1-[2-(difluoromethyl)-4-pyridinyl]ethyl]-2-methylindole-3-carboxylate;hydroxide;hydrate with MolForge

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Related Compounds

(8-Methyl-8-azabicyclo[3.2.1]octan-3-yl) 1-(2,2-difluoroethyl)-5-fluoroindole-3-carboxylate
CID 118436458
(8-Methyl-8-azabicyclo[3.2.1]octan-3-yl) 1-(2,2,2-trifluoroethyl)indole-3-carboxylate
CID 118436466
(8-Methyl-8-azabicyclo[3.2.1]octan-3-yl) 1-(2,2-difluoroethyl)indole-3-carboxylate
CID 118436477
(9-Methyl-9-azabicyclo[3.3.1]nonan-3-yl) 5-fluoro-1-(2,2,2-trifluoroethyl)indole-3-carboxylate
CID 118436562
(9-Methyl-9-azabicyclo[3.3.1]nonan-3-yl) 1-(2-fluoroethyl)indole-3-carboxylate
CID 118436580
(9-Methyl-9-azabicyclo[3.3.1]nonan-3-yl) 1-(2,2-difluoroethyl)-5-fluoroindole-3-carboxylate
CID 118436634
(8-Methyl-8-azabicyclo[3.2.1]octan-3-yl) 1-(2-fluoroethyl)indole-3-carboxylate
CID 118436681
(9-Methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl) 1-(2,2-difluoroethyl)-5-fluoroindole-3-carboxylate
CID 118436763
methyl 1-(4-fluorobenzyl)-1H-indole-3-carboxylate
CID 951976
3-[[6-[1-[(3-Fluoro-5-methoxycarbonylphenyl)methyl]indol-6-yl]indol-1-yl]methyl]benzoic acid
CID 145998971
CID 146000258
CID 146000258
Methyl 1-benzylindole-3-carboxylate
CID 952042

Frequently Asked Questions

What is the IUPAC name of sodium;1-[1-[2-(difluoromethyl)-4-pyridinyl]ethyl]-2-methylindole-3-carboxylic acid;methanol;methyl 1-[1-[2-(difluoromethyl)-4-pyridinyl]ethyl]-2-methylindole-3-carboxylate;hydroxide;hydrate?
The IUPAC name of sodium;1-[1-[2-(difluoromethyl)-4-pyridinyl]ethyl]-2-methylindole-3-carboxylic acid;methanol;methyl 1-[1-[2-(difluoromethyl)-4-pyridinyl]ethyl]-2-methylindole-3-carboxylate;hydroxide;hydrate (CID 159955717) is sodium;1-[1-[2-(difluoromethyl)-4-pyridinyl]ethyl]-2-methylindole-3-carboxylic acid;methanol;methyl 1-[1-[2-(difluoromethyl)-4-pyridinyl]ethyl]-2-methylindole-3-carboxylate;hydroxide;hydrate.
What is the SMILES notation for sodium;1-[1-[2-(difluoromethyl)-4-pyridinyl]ethyl]-2-methylindole-3-carboxylic acid;methanol;methyl 1-[1-[2-(difluoromethyl)-4-pyridinyl]ethyl]-2-methylindole-3-carboxylate;hydroxide;hydrate?
The canonical SMILES for sodium;1-[1-[2-(difluoromethyl)-4-pyridinyl]ethyl]-2-methylindole-3-carboxylic acid;methanol;methyl 1-[1-[2-(difluoromethyl)-4-pyridinyl]ethyl]-2-methylindole-3-carboxylate;hydroxide;hydrate is CO.COC(=O)c1c(C)n(C(C)c2ccnc(C(F)F)c2)c2ccccc12.Cc1c(C(=O)O)c2ccccc2n1C(C)c1ccnc(C(F)F)c1.O.[Na+].[OH-].
What is the InChIKey of sodium;1-[1-[2-(difluoromethyl)-4-pyridinyl]ethyl]-2-methylindole-3-carboxylic acid;methanol;methyl 1-[1-[2-(difluoromethyl)-4-pyridinyl]ethyl]-2-methylindole-3-carboxylate;hydroxide;hydrate?
The InChIKey is NKZROXBCVGYTON-UHFFFAOYSA-M. The full InChI is InChI=1S/C19H18F2N2O2.C18H16F2N2O2.CH4O.Na.2H2O/c1-11(13-8-9-22-15(10-13)18(20)21)23-12(2)17(19(24)25-3)14-6-4-5-7-16(14)23;1-10(12-7-8-21-14(9-12)17(19)20)22-11(2)16(18(23)24)13-5-3-4-6-15(13)22;1-2;;;/h4-11,18H,1-3H3;3-10,17H,1-2H3,(H,23,24);2H,1H3;;2*1H2/q;;;+1;;/p-1.
What are the key properties of sodium;1-[1-[2-(difluoromethyl)-4-pyridinyl]ethyl]-2-methylindole-3-carboxylic acid;methanol;methyl 1-[1-[2-(difluoromethyl)-4-pyridinyl]ethyl]-2-methylindole-3-carboxylate;hydroxide;hydrate?
sodium;1-[1-[2-(difluoromethyl)-4-pyridinyl]ethyl]-2-methylindole-3-carboxylic acid;methanol;methyl 1-[1-[2-(difluoromethyl)-4-pyridinyl]ethyl]-2-methylindole-3-carboxylate;hydroxide;hydrate has a molecular weight of 764.75 g/mol, XLogP of 4.88, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;1-[1-[2-(difluoromethyl)-4-pyridinyl]ethyl]-2-methylindole-3-carboxylic acid;methanol;methyl 1-[1-[2-(difluoromethyl)-4-pyridinyl]ethyl]-2-methylindole-3-carboxylate;hydroxide;hydrate is sourced from PubChem (CID 159955717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).