disodium;2-(bromomethyl)-1-ethyl-6-methoxyindole-3-carbonitrile;1-ethyl-6-methoxy-2-methylindole-3-carbonitrile;1-ethyl-6-methoxy-2-(phenoxymethyl)indole-3-carbonitrile;hydride;methane;6-methoxy-2-methyl-1H-indole;6-methoxy-2-methyl-1H-indole-3-carbonitrile;methyl 6-methoxy-1H-indole-2-carboxylate;N-(oxomethylidene)sulfamoyl chloride;phenol

C86H93BrClN11Na2O13S — CID 160779484

IUPACdisodium;2-(bromomethyl)-1-ethyl-6-methoxyindole-3-carbonitrile;1-ethyl-6-methoxy-2-methylindole-3-carbonitrile;1-ethyl-6-methoxy-2-(phenoxymethyl)indole-3-carbonitrile;hydride;methane;6-methoxy-2-methyl-1H-indole;6-methoxy-2-methyl-1H-indole-3-carbonitrile;methyl 6-methoxy-1H-indole-2-carboxylate;N-(oxomethylidene)sulfamoyl chloride;phenol
SMILESC.C.CCn1c(C)c(C#N)c2ccc(OC)cc21.CCn1c(CBr)c(C#N)c2ccc(OC)cc21.CCn1c(COc2ccccc2)c(C#N)c2ccc(OC)cc21.COC(=O)c1cc2ccc(OC)cc2[nH]1.COc1ccc2c(C#N)c(C)[nH]c2c1.COc1ccc2cc(C)[nH]c2c1.O=C=NS(=O)(=O)Cl.Oc1ccccc1.[H-].[H-].[Na+].[Na+]
InChIInChI=1S/C19H18N2O2.C13H13BrN2O.C13H14N2O.C11H10N2O.C11H11NO3.C10H11NO.C6H6O.CClNO3S.2CH4.2Na.2H/c1-3-21-18-11-15(22-2)9-10-16(18)17(12-20)19(21)13-23-14-7-5-4-6-8-14;1-3-16-12-6-9(17-2)4-5-10(12)11(8-15)13(16)7-14;1-4-15-9(2)12(8-14)11-6-5-10(16-3)7-13(11)15;1-7-10(6-12)9-4-3-8(14-2)5-11(9)13-7;1-14-8-4-3-7-5-10(11(13)15-2)12-9(7)6-8;1-7-5-8-3-4-9(12-2)6-10(8)11-7;7-6-4-2-1-3-5-6;2-7(5,6)3-1-4;;;;;;/h4-11H,3,13H2,1-2H3;4-6H,3,7H2,1-2H3;5-7H,4H2,1-3H3;3-5,13H,1-2H3;3-6,12H,1-2H3;3-6,11H,1-2H3;1-5,7H;;2*1H4;;;;/q;;;;;;;;;;2*+1;2*-1
InChIKeyCNCSTSWIEWQZGV-UHFFFAOYSA-N
MW1682.16 g/mol
LogP13.91
Rot. Bonds15

About disodium;2-(bromomethyl)-1-ethyl-6-methoxyindole-3-carbonitrile;1-ethyl-6-methoxy-2-methylindole-3-carbonitrile;1-ethyl-6-methoxy-2-(phenoxymethyl)indole-3-carbonitrile;hydride;methane;6-methoxy-2-methyl-1H-indole;6-methoxy-2-methyl-1H-indole-3-carbonitrile;methyl 6-methoxy-1H-indole-2-carboxylate;N-(oxomethylidene)sulfamoyl chloride;phenol

disodium;2-(bromomethyl)-1-ethyl-6-methoxyindole-3-carbonitrile;1-ethyl-6-methoxy-2-methylindole-3-carbonitrile;1-ethyl-6-methoxy-2-(phenoxymethyl)indole-3-carbonitrile;hydride;methane;6-methoxy-2-methyl-1H-indole;6-methoxy-2-methyl-1H-indole-3-carbonitrile;methyl 6-methoxy-1H-indole-2-carboxylate;N-(oxomethylidene)sulfamoyl chloride;phenol (PubChem CID 160779484) has the molecular formula C86H93BrClN11Na2O13S and a molecular weight of 1682.16 g/mol. Its IUPAC name is disodium;2-(bromomethyl)-1-ethyl-6-methoxyindole-3-carbonitrile;1-ethyl-6-methoxy-2-methylindole-3-carbonitrile;1-ethyl-6-methoxy-2-(phenoxymethyl)indole-3-carbonitrile;hydride;methane;6-methoxy-2-methyl-1H-indole;6-methoxy-2-methyl-1H-indole-3-carbonitrile;methyl 6-methoxy-1H-indole-2-carboxylate;N-(oxomethylidene)sulfamoyl chloride;phenol.

Molecular Properties

Compound Namedisodium;2-(bromomethyl)-1-ethyl-6-methoxyindole-3-carbonitrile;1-ethyl-6-methoxy-2-methylindole-3-carbonitrile;1-ethyl-6-methoxy-2-(phenoxymethyl)indole-3-carbonitrile;hydride;methane;6-methoxy-2-methyl-1H-indole;6-methoxy-2-methyl-1H-indole-3-carbonitrile;methyl 6-methoxy-1H-indole-2-carboxylate;N-(oxomethylidene)sulfamoyl chloride;phenol
PubChem CID160779484
Molecular FormulaC86H93BrClN11Na2O13S
Molecular Weight1682.16 g/mol
Exact Mass1679.53
IUPAC Namedisodium;2-(bromomethyl)-1-ethyl-6-methoxyindole-3-carbonitrile;1-ethyl-6-methoxy-2-methylindole-3-carbonitrile;1-ethyl-6-methoxy-2-(phenoxymethyl)indole-3-carbonitrile;hydride;methane;6-methoxy-2-methyl-1H-indole;6-methoxy-2-methyl-1H-indole-3-carbonitrile;methyl 6-methoxy-1H-indole-2-carboxylate;N-(oxomethylidene)sulfamoyl chloride;phenol
SMILESC.C.CCn1c(C)c(C#N)c2ccc(OC)cc21.CCn1c(CBr)c(C#N)c2ccc(OC)cc21.CCn1c(COc2ccccc2)c(C#N)c2ccc(OC)cc21.COC(=O)c1cc2ccc(OC)cc2[nH]1.COc1ccc2c(C#N)c(C)[nH]c2c1.COc1ccc2cc(C)[nH]c2c1.O=C=NS(=O)(=O)Cl.Oc1ccccc1.[H-].[H-].[Na+].[Na+]
InChIInChI=1S/C19H18N2O2.C13H13BrN2O.C13H14N2O.C11H10N2O.C11H11NO3.C10H11NO.C6H6O.CClNO3S.2CH4.2Na.2H/c1-3-21-18-11-15(22-2)9-10-16(18)17(12-20)19(21)13-23-14-7-5-4-6-8-14;1-3-16-12-6-9(17-2)4-5-10(12)11(8-15)13(16)7-14;1-4-15-9(2)12(8-14)11-6-5-10(16-3)7-13(11)15;1-7-10(6-12)9-4-3-8(14-2)5-11(9)13-7;1-14-8-4-3-7-5-10(11(13)15-2)12-9(7)6-8;1-7-5-8-3-4-9(12-2)6-10(8)11-7;7-6-4-2-1-3-5-6;2-7(5,6)3-1-4;;;;;;/h4-11H,3,13H2,1-2H3;4-6H,3,7H2,1-2H3;5-7H,4H2,1-3H3;3-5,13H,1-2H3;3-6,12H,1-2H3;3-6,11H,1-2H3;1-5,7H;;2*1H4;;;;/q;;;;;;;;;;2*+1;2*-1
InChIKeyCNCSTSWIEWQZGV-UHFFFAOYSA-N
XLogP13.91
TPSA332.03 Ų
H-Bond Donors4
H-Bond Acceptors20
Rotatable Bonds15
Heavy Atoms115
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001682.16
LogP ≤ 513.91
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of disodium;2-(bromomethyl)-1-ethyl-6-methoxyindole-3-carbonitrile;1-ethyl-6-methoxy-2-methylindole-3-carbonitrile;1-ethyl-6-methoxy-2-(phenoxymethyl)indole-3-carbonitrile;hydride;methane;6-methoxy-2-methyl-1H-indole;6-methoxy-2-methyl-1H-indole-3-carbonitrile;methyl 6-methoxy-1H-indole-2-carboxylate;N-(oxomethylidene)sulfamoyl chloride;phenol?
The IUPAC name of disodium;2-(bromomethyl)-1-ethyl-6-methoxyindole-3-carbonitrile;1-ethyl-6-methoxy-2-methylindole-3-carbonitrile;1-ethyl-6-methoxy-2-(phenoxymethyl)indole-3-carbonitrile;hydride;methane;6-methoxy-2-methyl-1H-indole;6-methoxy-2-methyl-1H-indole-3-carbonitrile;methyl 6-methoxy-1H-indole-2-carboxylate;N-(oxomethylidene)sulfamoyl chloride;phenol (CID 160779484) is disodium;2-(bromomethyl)-1-ethyl-6-methoxyindole-3-carbonitrile;1-ethyl-6-methoxy-2-methylindole-3-carbonitrile;1-ethyl-6-methoxy-2-(phenoxymethyl)indole-3-carbonitrile;hydride;methane;6-methoxy-2-methyl-1H-indole;6-methoxy-2-methyl-1H-indole-3-carbonitrile;methyl 6-methoxy-1H-indole-2-carboxylate;N-(oxomethylidene)sulfamoyl chloride;phenol.
What is the SMILES notation for disodium;2-(bromomethyl)-1-ethyl-6-methoxyindole-3-carbonitrile;1-ethyl-6-methoxy-2-methylindole-3-carbonitrile;1-ethyl-6-methoxy-2-(phenoxymethyl)indole-3-carbonitrile;hydride;methane;6-methoxy-2-methyl-1H-indole;6-methoxy-2-methyl-1H-indole-3-carbonitrile;methyl 6-methoxy-1H-indole-2-carboxylate;N-(oxomethylidene)sulfamoyl chloride;phenol?
The canonical SMILES for disodium;2-(bromomethyl)-1-ethyl-6-methoxyindole-3-carbonitrile;1-ethyl-6-methoxy-2-methylindole-3-carbonitrile;1-ethyl-6-methoxy-2-(phenoxymethyl)indole-3-carbonitrile;hydride;methane;6-methoxy-2-methyl-1H-indole;6-methoxy-2-methyl-1H-indole-3-carbonitrile;methyl 6-methoxy-1H-indole-2-carboxylate;N-(oxomethylidene)sulfamoyl chloride;phenol is C.C.CCn1c(C)c(C#N)c2ccc(OC)cc21.CCn1c(CBr)c(C#N)c2ccc(OC)cc21.CCn1c(COc2ccccc2)c(C#N)c2ccc(OC)cc21.COC(=O)c1cc2ccc(OC)cc2[nH]1.COc1ccc2c(C#N)c(C)[nH]c2c1.COc1ccc2cc(C)[nH]c2c1.O=C=NS(=O)(=O)Cl.Oc1ccccc1.[H-].[H-].[Na+].[Na+].
What is the InChIKey of disodium;2-(bromomethyl)-1-ethyl-6-methoxyindole-3-carbonitrile;1-ethyl-6-methoxy-2-methylindole-3-carbonitrile;1-ethyl-6-methoxy-2-(phenoxymethyl)indole-3-carbonitrile;hydride;methane;6-methoxy-2-methyl-1H-indole;6-methoxy-2-methyl-1H-indole-3-carbonitrile;methyl 6-methoxy-1H-indole-2-carboxylate;N-(oxomethylidene)sulfamoyl chloride;phenol?
The InChIKey is CNCSTSWIEWQZGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O2.C13H13BrN2O.C13H14N2O.C11H10N2O.C11H11NO3.C10H11NO.C6H6O.CClNO3S.2CH4.2Na.2H/c1-3-21-18-11-15(22-2)9-10-16(18)17(12-20)19(21)13-23-14-7-5-4-6-8-14;1-3-16-12-6-9(17-2)4-5-10(12)11(8-15)13(16)7-14;1-4-15-9(2)12(8-14)11-6-5-10(16-3)7-13(11)15;1-7-10(6-12)9-4-3-8(14-2)5-11(9)13-7;1-14-8-4-3-7-5-10(11(13)15-2)12-9(7)6-8;1-7-5-8-3-4-9(12-2)6-10(8)11-7;7-6-4-2-1-3-5-6;2-7(5,6)3-1-4;;;;;;/h4-11H,3,13H2,1-2H3;4-6H,3,7H2,1-2H3;5-7H,4H2,1-3H3;3-5,13H,1-2H3;3-6,12H,1-2H3;3-6,11H,1-2H3;1-5,7H;;2*1H4;;;;/q;;;;;;;;;;2*+1;2*-1.
What are the key properties of disodium;2-(bromomethyl)-1-ethyl-6-methoxyindole-3-carbonitrile;1-ethyl-6-methoxy-2-methylindole-3-carbonitrile;1-ethyl-6-methoxy-2-(phenoxymethyl)indole-3-carbonitrile;hydride;methane;6-methoxy-2-methyl-1H-indole;6-methoxy-2-methyl-1H-indole-3-carbonitrile;methyl 6-methoxy-1H-indole-2-carboxylate;N-(oxomethylidene)sulfamoyl chloride;phenol?
disodium;2-(bromomethyl)-1-ethyl-6-methoxyindole-3-carbonitrile;1-ethyl-6-methoxy-2-methylindole-3-carbonitrile;1-ethyl-6-methoxy-2-(phenoxymethyl)indole-3-carbonitrile;hydride;methane;6-methoxy-2-methyl-1H-indole;6-methoxy-2-methyl-1H-indole-3-carbonitrile;methyl 6-methoxy-1H-indole-2-carboxylate;N-(oxomethylidene)sulfamoyl chloride;phenol has a molecular weight of 1682.16 g/mol, XLogP of 13.91, 15 rotatable bonds, 4 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;2-(bromomethyl)-1-ethyl-6-methoxyindole-3-carbonitrile;1-ethyl-6-methoxy-2-methylindole-3-carbonitrile;1-ethyl-6-methoxy-2-(phenoxymethyl)indole-3-carbonitrile;hydride;methane;6-methoxy-2-methyl-1H-indole;6-methoxy-2-methyl-1H-indole-3-carbonitrile;methyl 6-methoxy-1H-indole-2-carboxylate;N-(oxomethylidene)sulfamoyl chloride;phenol is sourced from PubChem (CID 160779484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).