ethane;methyl 1H-indole-4-carboxylate;methyl 3-iodo-1H-indole-4-carboxylate;methyl 3-iodo-1-(4-methylphenyl)sulfonylindole-4-carboxylate;molecular iodine

C39H37I4N3O8S — CID 159536558

IUPACethane;methyl 1H-indole-4-carboxylate;methyl 3-iodo-1H-indole-4-carboxylate;methyl 3-iodo-1-(4-methylphenyl)sulfonylindole-4-carboxylate;molecular iodine
SMILESCC.COC(=O)c1cccc2[nH]cc(I)c12.COC(=O)c1cccc2[nH]ccc12.COC(=O)c1cccc2c1c(I)cn2S(=O)(=O)c1ccc(C)cc1.II
InChIInChI=1S/C17H14INO4S.C10H8INO2.C10H9NO2.C2H6.I2/c1-11-6-8-12(9-7-11)24(21,22)19-10-14(18)16-13(17(20)23-2)4-3-5-15(16)19;1-14-10(13)6-3-2-4-8-9(6)7(11)5-12-8;1-13-10(12)8-3-2-4-9-7(8)5-6-11-9;2*1-2/h3-10H,1-2H3;2-5,12H,1H3;2-6,11H,1H3;1-2H3;
InChIKeyMDQYHOGVDNAWHP-UHFFFAOYSA-N
MW1215.42 g/mol
LogP10.89
Rot. Bonds5

About ethane;methyl 1H-indole-4-carboxylate;methyl 3-iodo-1H-indole-4-carboxylate;methyl 3-iodo-1-(4-methylphenyl)sulfonylindole-4-carboxylate;molecular iodine

ethane;methyl 1H-indole-4-carboxylate;methyl 3-iodo-1H-indole-4-carboxylate;methyl 3-iodo-1-(4-methylphenyl)sulfonylindole-4-carboxylate;molecular iodine (PubChem CID 159536558) has the molecular formula C39H37I4N3O8S and a molecular weight of 1215.42 g/mol. Its IUPAC name is ethane;methyl 1H-indole-4-carboxylate;methyl 3-iodo-1H-indole-4-carboxylate;methyl 3-iodo-1-(4-methylphenyl)sulfonylindole-4-carboxylate;molecular iodine.

Molecular Properties

Compound Nameethane;methyl 1H-indole-4-carboxylate;methyl 3-iodo-1H-indole-4-carboxylate;methyl 3-iodo-1-(4-methylphenyl)sulfonylindole-4-carboxylate;molecular iodine
PubChem CID159536558
Molecular FormulaC39H37I4N3O8S
Molecular Weight1215.42 g/mol
Exact Mass1214.85
IUPAC Nameethane;methyl 1H-indole-4-carboxylate;methyl 3-iodo-1H-indole-4-carboxylate;methyl 3-iodo-1-(4-methylphenyl)sulfonylindole-4-carboxylate;molecular iodine
SMILESCC.COC(=O)c1cccc2[nH]cc(I)c12.COC(=O)c1cccc2[nH]ccc12.COC(=O)c1cccc2c1c(I)cn2S(=O)(=O)c1ccc(C)cc1.II
InChIInChI=1S/C17H14INO4S.C10H8INO2.C10H9NO2.C2H6.I2/c1-11-6-8-12(9-7-11)24(21,22)19-10-14(18)16-13(17(20)23-2)4-3-5-15(16)19;1-14-10(13)6-3-2-4-8-9(6)7(11)5-12-8;1-13-10(12)8-3-2-4-9-7(8)5-6-11-9;2*1-2/h3-10H,1-2H3;2-5,12H,1H3;2-6,11H,1H3;1-2H3;
InChIKeyMDQYHOGVDNAWHP-UHFFFAOYSA-N
XLogP10.89
TPSA149.55 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001215.42
LogP ≤ 510.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

Tryptamine sulfonamide, 32
CID 24825395
methyl 1-tosyl-1H-indole-4-carboxylate
CID 10947463
methyl 5-[6-fluoro-1-(4-methylphenyl)sulfonylindol-4-yl]-3-[1-(4-methylphenyl)sulfonylindol-3-yl]-4-propan-2-yl-1H-pyrrole-2-carboxylate
CID 146315771
Methyl 6-fluoro-1-(4-methylphenyl)sulfonylindole-4-carboxylate
CID 168203778
Methyl 1-(2-fluoro-4-methylphenyl)sulfonylindole-4-carboxylate
CID 168203807
methyl 3-[(1S,3S)-3-(2-methoxy-2-oxoethyl)-2-(4-methylphenyl)sulfonyl-1,3-dihydroisoindol-1-yl]-1H-indole-5-carboxylate
CID 102595974
Methyl 3,6-dihydro-6-(phenylsulfonyl)pyrrolo[3,2-e]indole-2-carboxylate
CID 129839912
methyl 3-[(E)-[(4-methylphenyl)sulfonylhydrazinylidene]methyl]-1H-indole-6-carboxylate
CID 137306000
methyl 3-[(1R)-3-[methyl-(4-methylphenyl)sulfonylamino]-2-phenylcyclopent-2-en-1-yl]-1H-indole-5-carboxylate
CID 138969338
methyl 3-[(1S)-2-methyl-3-[methyl-(4-methylphenyl)sulfonylamino]cyclopent-2-en-1-yl]-1H-indole-5-carboxylate
CID 138969353
methyl 3-[(4-methylphenyl)sulfonylmethyl]-1H-indole-4-carboxylate
CID 146164608
1H-indol-4-ylmethyl 3-[[(4-fluorophenyl)sulfonylamino]methyl]benzoate
CID 167845938

Frequently Asked Questions

What is the IUPAC name of ethane;methyl 1H-indole-4-carboxylate;methyl 3-iodo-1H-indole-4-carboxylate;methyl 3-iodo-1-(4-methylphenyl)sulfonylindole-4-carboxylate;molecular iodine?
The IUPAC name of ethane;methyl 1H-indole-4-carboxylate;methyl 3-iodo-1H-indole-4-carboxylate;methyl 3-iodo-1-(4-methylphenyl)sulfonylindole-4-carboxylate;molecular iodine (CID 159536558) is ethane;methyl 1H-indole-4-carboxylate;methyl 3-iodo-1H-indole-4-carboxylate;methyl 3-iodo-1-(4-methylphenyl)sulfonylindole-4-carboxylate;molecular iodine.
What is the SMILES notation for ethane;methyl 1H-indole-4-carboxylate;methyl 3-iodo-1H-indole-4-carboxylate;methyl 3-iodo-1-(4-methylphenyl)sulfonylindole-4-carboxylate;molecular iodine?
The canonical SMILES for ethane;methyl 1H-indole-4-carboxylate;methyl 3-iodo-1H-indole-4-carboxylate;methyl 3-iodo-1-(4-methylphenyl)sulfonylindole-4-carboxylate;molecular iodine is CC.COC(=O)c1cccc2[nH]cc(I)c12.COC(=O)c1cccc2[nH]ccc12.COC(=O)c1cccc2c1c(I)cn2S(=O)(=O)c1ccc(C)cc1.II.
What is the InChIKey of ethane;methyl 1H-indole-4-carboxylate;methyl 3-iodo-1H-indole-4-carboxylate;methyl 3-iodo-1-(4-methylphenyl)sulfonylindole-4-carboxylate;molecular iodine?
The InChIKey is MDQYHOGVDNAWHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14INO4S.C10H8INO2.C10H9NO2.C2H6.I2/c1-11-6-8-12(9-7-11)24(21,22)19-10-14(18)16-13(17(20)23-2)4-3-5-15(16)19;1-14-10(13)6-3-2-4-8-9(6)7(11)5-12-8;1-13-10(12)8-3-2-4-9-7(8)5-6-11-9;2*1-2/h3-10H,1-2H3;2-5,12H,1H3;2-6,11H,1H3;1-2H3;.
What are the key properties of ethane;methyl 1H-indole-4-carboxylate;methyl 3-iodo-1H-indole-4-carboxylate;methyl 3-iodo-1-(4-methylphenyl)sulfonylindole-4-carboxylate;molecular iodine?
ethane;methyl 1H-indole-4-carboxylate;methyl 3-iodo-1H-indole-4-carboxylate;methyl 3-iodo-1-(4-methylphenyl)sulfonylindole-4-carboxylate;molecular iodine has a molecular weight of 1215.42 g/mol, XLogP of 10.89, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;methyl 1H-indole-4-carboxylate;methyl 3-iodo-1H-indole-4-carboxylate;methyl 3-iodo-1-(4-methylphenyl)sulfonylindole-4-carboxylate;molecular iodine is sourced from PubChem (CID 159536558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).