potassium;tert-butyl 2-(1-ethoxy-2-methyl-1-oxopropan-2-yl)indole-1-carboxylate;tert-butyl 2-(2-ethoxy-2-oxoethyl)indole-1-carboxylate;deuteriomethanethiol;hydride;iodomethane

C38H54IKN2O8S — CID 158528986

IUPACpotassium;tert-butyl 2-(1-ethoxy-2-methyl-1-oxopropan-2-yl)indole-1-carboxylate;tert-butyl 2-(2-ethoxy-2-oxoethyl)indole-1-carboxylate;deuteriomethanethiol;hydride;iodomethane
SMILESCCOC(=O)C(C)(C)c1cc2ccccc2n1C(=O)OC(C)(C)C.CCOC(=O)Cc1cc2ccccc2n1C(=O)OC(C)(C)C.CI.[2H]CS.[H-].[K+]
InChIInChI=1S/C19H25NO4.C17H21NO4.CH3I.CH4S.K.H/c1-7-23-16(21)19(5,6)15-12-13-10-8-9-11-14(13)20(15)17(22)24-18(2,3)4;1-5-21-15(19)11-13-10-12-8-6-7-9-14(12)18(13)16(20)22-17(2,3)4;2*1-2;;/h8-12H,7H2,1-6H3;6-10H,5,11H2,1-4H3;1H3;2H,1H3;;/q;;;;+1;-1/i;;;1D;;
InChIKeyJCOIRHDPJINZMB-DLWAKCFRSA-N
MW865.93 g/mol
LogP6.51
Rot. Bonds6

About potassium;tert-butyl 2-(1-ethoxy-2-methyl-1-oxopropan-2-yl)indole-1-carboxylate;tert-butyl 2-(2-ethoxy-2-oxoethyl)indole-1-carboxylate;deuteriomethanethiol;hydride;iodomethane

potassium;tert-butyl 2-(1-ethoxy-2-methyl-1-oxopropan-2-yl)indole-1-carboxylate;tert-butyl 2-(2-ethoxy-2-oxoethyl)indole-1-carboxylate;deuteriomethanethiol;hydride;iodomethane (PubChem CID 158528986) has the molecular formula C38H54IKN2O8S and a molecular weight of 865.93 g/mol. Its IUPAC name is potassium;tert-butyl 2-(1-ethoxy-2-methyl-1-oxopropan-2-yl)indole-1-carboxylate;tert-butyl 2-(2-ethoxy-2-oxoethyl)indole-1-carboxylate;deuteriomethanethiol;hydride;iodomethane.

Molecular Properties

Compound Namepotassium;tert-butyl 2-(1-ethoxy-2-methyl-1-oxopropan-2-yl)indole-1-carboxylate;tert-butyl 2-(2-ethoxy-2-oxoethyl)indole-1-carboxylate;deuteriomethanethiol;hydride;iodomethane
PubChem CID158528986
Molecular FormulaC38H54IKN2O8S
Molecular Weight865.93 g/mol
Exact Mass865.23
IUPAC Namepotassium;tert-butyl 2-(1-ethoxy-2-methyl-1-oxopropan-2-yl)indole-1-carboxylate;tert-butyl 2-(2-ethoxy-2-oxoethyl)indole-1-carboxylate;deuteriomethanethiol;hydride;iodomethane
SMILESCCOC(=O)C(C)(C)c1cc2ccccc2n1C(=O)OC(C)(C)C.CCOC(=O)Cc1cc2ccccc2n1C(=O)OC(C)(C)C.CI.[2H]CS.[H-].[K+]
InChIInChI=1S/C19H25NO4.C17H21NO4.CH3I.CH4S.K.H/c1-7-23-16(21)19(5,6)15-12-13-10-8-9-11-14(13)20(15)17(22)24-18(2,3)4;1-5-21-15(19)11-13-10-12-8-6-7-9-14(12)18(13)16(20)22-17(2,3)4;2*1-2;;/h8-12H,7H2,1-6H3;6-10H,5,11H2,1-4H3;1H3;2H,1H3;;/q;;;;+1;-1/i;;;1D;;
InChIKeyJCOIRHDPJINZMB-DLWAKCFRSA-N
XLogP6.51
TPSA115.06 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms51
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500865.93
LogP ≤ 56.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze potassium;tert-butyl 2-(1-ethoxy-2-methyl-1-oxopropan-2-yl)indole-1-carboxylate;tert-butyl 2-(2-ethoxy-2-oxoethyl)indole-1-carboxylate;deuteriomethanethiol;hydride;iodomethane with MolForge

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Related Compounds

tert-butyl 2-prop-2-enylindole-1-carboxylate
CID 71425523
tert-butyl 2-hydroxyindole-1-carboxylate
CID 59887114
tert-butyl 2-(1-aminopropyl)indole-1-carboxylate
CID 102547967
tert-butyl 2-carbamoylindole-1-carboxylate
CID 133057328
1-O-tert-butyl 2-O-ethyl 3-(2-ethoxy-2-oxoethyl)indole-1,2-dicarboxylate
CID 59409118
anthracene;ethane;ethyl 2,2,3-trimethylbutanoate
CID 164954844
tert-butyl 2-propan-2-ylindole-1-carboxylate
CID 71120624
6-bromo-2-(2-ethoxy-2-oxoethyl)indole-1-carboxylic acid
CID 170350589
ethyl 4-methyl-2-[5-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]thiophen-2-yl]-1,3-thiazole-5-carboxylate
CID 66646802
tert-butyl 3-(2-ethoxy-2-oxoethyl)-2-(3-hydroxypropyl)pyrrolo[3,2-b]pyridine-1-carboxylate
CID 58542142
2-O-tert-butyl 1-O-butyl indole-1,2-dicarboxylate
CID 140971272
tert-butyl 2-(3-fluorophenyl)indole-1-carboxylate
CID 154706702

Frequently Asked Questions

What is the IUPAC name of potassium;tert-butyl 2-(1-ethoxy-2-methyl-1-oxopropan-2-yl)indole-1-carboxylate;tert-butyl 2-(2-ethoxy-2-oxoethyl)indole-1-carboxylate;deuteriomethanethiol;hydride;iodomethane?
The IUPAC name of potassium;tert-butyl 2-(1-ethoxy-2-methyl-1-oxopropan-2-yl)indole-1-carboxylate;tert-butyl 2-(2-ethoxy-2-oxoethyl)indole-1-carboxylate;deuteriomethanethiol;hydride;iodomethane (CID 158528986) is potassium;tert-butyl 2-(1-ethoxy-2-methyl-1-oxopropan-2-yl)indole-1-carboxylate;tert-butyl 2-(2-ethoxy-2-oxoethyl)indole-1-carboxylate;deuteriomethanethiol;hydride;iodomethane.
What is the SMILES notation for potassium;tert-butyl 2-(1-ethoxy-2-methyl-1-oxopropan-2-yl)indole-1-carboxylate;tert-butyl 2-(2-ethoxy-2-oxoethyl)indole-1-carboxylate;deuteriomethanethiol;hydride;iodomethane?
The canonical SMILES for potassium;tert-butyl 2-(1-ethoxy-2-methyl-1-oxopropan-2-yl)indole-1-carboxylate;tert-butyl 2-(2-ethoxy-2-oxoethyl)indole-1-carboxylate;deuteriomethanethiol;hydride;iodomethane is CCOC(=O)C(C)(C)c1cc2ccccc2n1C(=O)OC(C)(C)C.CCOC(=O)Cc1cc2ccccc2n1C(=O)OC(C)(C)C.CI.[2H]CS.[H-].[K+].
What is the InChIKey of potassium;tert-butyl 2-(1-ethoxy-2-methyl-1-oxopropan-2-yl)indole-1-carboxylate;tert-butyl 2-(2-ethoxy-2-oxoethyl)indole-1-carboxylate;deuteriomethanethiol;hydride;iodomethane?
The InChIKey is JCOIRHDPJINZMB-DLWAKCFRSA-N. The full InChI is InChI=1S/C19H25NO4.C17H21NO4.CH3I.CH4S.K.H/c1-7-23-16(21)19(5,6)15-12-13-10-8-9-11-14(13)20(15)17(22)24-18(2,3)4;1-5-21-15(19)11-13-10-12-8-6-7-9-14(12)18(13)16(20)22-17(2,3)4;2*1-2;;/h8-12H,7H2,1-6H3;6-10H,5,11H2,1-4H3;1H3;2H,1H3;;/q;;;;+1;-1/i;;;1D;;.
What are the key properties of potassium;tert-butyl 2-(1-ethoxy-2-methyl-1-oxopropan-2-yl)indole-1-carboxylate;tert-butyl 2-(2-ethoxy-2-oxoethyl)indole-1-carboxylate;deuteriomethanethiol;hydride;iodomethane?
potassium;tert-butyl 2-(1-ethoxy-2-methyl-1-oxopropan-2-yl)indole-1-carboxylate;tert-butyl 2-(2-ethoxy-2-oxoethyl)indole-1-carboxylate;deuteriomethanethiol;hydride;iodomethane has a molecular weight of 865.93 g/mol, XLogP of 6.51, 6 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for potassium;tert-butyl 2-(1-ethoxy-2-methyl-1-oxopropan-2-yl)indole-1-carboxylate;tert-butyl 2-(2-ethoxy-2-oxoethyl)indole-1-carboxylate;deuteriomethanethiol;hydride;iodomethane is sourced from PubChem (CID 158528986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).