formic acid;iodomethane;1-[3-(3-methoxypyrrolidin-1-yl)phenyl]sulfonyl-3-piperazin-1-ylindole;1-[3-(3-methoxypyrrolidin-1-yl)phenyl]sulfonyl-3-piperazin-1-ylpyrrolo[2,3-b]pyridine;1-[5-[3-(4-methylpiperazin-1-yl)indazol-1-yl]sulfonyl-2,3-dihydro-1H-inden-1-yl]ethanone;1-[5-(3-piperazin-1-ylpyrrolo[2,3-b]pyridin-1-yl)sulfonyl-2,3-dihydroindol-1-yl]ethanone

C93H113IN18O18S4 — CID 158605461

IUPACformic acid;iodomethane;1-[3-(3-methoxypyrrolidin-1-yl)phenyl]sulfonyl-3-piperazin-1-ylindole;1-[3-(3-methoxypyrrolidin-1-yl)phenyl]sulfonyl-3-piperazin-1-ylpyrrolo[2,3-b]pyridine;1-[5-[3-(4-methylpiperazin-1-yl)indazol-1-yl]sulfonyl-2,3-dihydro-1H-inden-1-yl]ethanone;1-[5-(3-piperazin-1-ylpyrrolo[2,3-b]pyridin-1-yl)sulfonyl-2,3-dihydroindol-1-yl]ethanone
SMILESCC(=O)C1CCc2cc(S(=O)(=O)n3nc(N4CCN(C)CC4)c4ccccc43)ccc21.CC(=O)N1CCc2cc(S(=O)(=O)n3cc(N4CCNCC4)c4cccnc43)ccc21.CI.COC1CCN(c2cccc(S(=O)(=O)n3cc(N4CCNCC4)c4ccccc43)c2)C1.COC1CCN(c2cccc(S(=O)(=O)n3cc(N4CCNCC4)c4cccnc43)c2)C1.O=CO.O=CO.O=CO
InChIInChI=1S/C23H26N4O3S.C23H28N4O3S.C22H27N5O3S.C21H23N5O3S.CH3I.3CH2O2/c1-16(28)19-9-7-17-15-18(8-10-20(17)19)31(29,30)27-22-6-4-3-5-21(22)23(24-27)26-13-11-25(2)12-14-26;1-30-19-9-12-26(16-19)18-5-4-6-20(15-18)31(28,29)27-17-23(25-13-10-24-11-14-25)21-7-2-3-8-22(21)27;1-30-18-7-11-26(15-18)17-4-2-5-19(14-17)31(28,29)27-16-21(25-12-9-23-10-13-25)20-6-3-8-24-22(20)27;1-15(27)25-10-6-16-13-17(4-5-19(16)25)30(28,29)26-14-20(24-11-8-22-9-12-24)18-3-2-7-23-21(18)26;1-2;3*2-1-3/h3-6,8,10,15,19H,7,9,11-14H2,1-2H3;2-8,15,17,19,24H,9-14,16H2,1H3;2-6,8,14,16,18,23H,7,9-13,15H2,1H3;2-5,7,13-14,22H,6,8-12H2,1H3;1H3;3*1H,(H,2,3)
InChIKeyHWDWNGYJOYRJHJ-UHFFFAOYSA-N
MW2026.21 g/mol
LogP8.81
Rot. Bonds17

About formic acid;iodomethane;1-[3-(3-methoxypyrrolidin-1-yl)phenyl]sulfonyl-3-piperazin-1-ylindole;1-[3-(3-methoxypyrrolidin-1-yl)phenyl]sulfonyl-3-piperazin-1-ylpyrrolo[2,3-b]pyridine;1-[5-[3-(4-methylpiperazin-1-yl)indazol-1-yl]sulfonyl-2,3-dihydro-1H-inden-1-yl]ethanone;1-[5-(3-piperazin-1-ylpyrrolo[2,3-b]pyridin-1-yl)sulfonyl-2,3-dihydroindol-1-yl]ethanone

formic acid;iodomethane;1-[3-(3-methoxypyrrolidin-1-yl)phenyl]sulfonyl-3-piperazin-1-ylindole;1-[3-(3-methoxypyrrolidin-1-yl)phenyl]sulfonyl-3-piperazin-1-ylpyrrolo[2,3-b]pyridine;1-[5-[3-(4-methylpiperazin-1-yl)indazol-1-yl]sulfonyl-2,3-dihydro-1H-inden-1-yl]ethanone;1-[5-(3-piperazin-1-ylpyrrolo[2,3-b]pyridin-1-yl)sulfonyl-2,3-dihydroindol-1-yl]ethanone (PubChem CID 158605461) has the molecular formula C93H113IN18O18S4 and a molecular weight of 2026.21 g/mol. Its IUPAC name is formic acid;iodomethane;1-[3-(3-methoxypyrrolidin-1-yl)phenyl]sulfonyl-3-piperazin-1-ylindole;1-[3-(3-methoxypyrrolidin-1-yl)phenyl]sulfonyl-3-piperazin-1-ylpyrrolo[2,3-b]pyridine;1-[5-[3-(4-methylpiperazin-1-yl)indazol-1-yl]sulfonyl-2,3-dihydro-1H-inden-1-yl]ethanone;1-[5-(3-piperazin-1-ylpyrrolo[2,3-b]pyridin-1-yl)sulfonyl-2,3-dihydroindol-1-yl]ethanone.

Molecular Properties

Compound Nameformic acid;iodomethane;1-[3-(3-methoxypyrrolidin-1-yl)phenyl]sulfonyl-3-piperazin-1-ylindole;1-[3-(3-methoxypyrrolidin-1-yl)phenyl]sulfonyl-3-piperazin-1-ylpyrrolo[2,3-b]pyridine;1-[5-[3-(4-methylpiperazin-1-yl)indazol-1-yl]sulfonyl-2,3-dihydro-1H-inden-1-yl]ethanone;1-[5-(3-piperazin-1-ylpyrrolo[2,3-b]pyridin-1-yl)sulfonyl-2,3-dihydroindol-1-yl]ethanone
PubChem CID158605461
Molecular FormulaC93H113IN18O18S4
Molecular Weight2026.21 g/mol
Exact Mass2024.64
IUPAC Nameformic acid;iodomethane;1-[3-(3-methoxypyrrolidin-1-yl)phenyl]sulfonyl-3-piperazin-1-ylindole;1-[3-(3-methoxypyrrolidin-1-yl)phenyl]sulfonyl-3-piperazin-1-ylpyrrolo[2,3-b]pyridine;1-[5-[3-(4-methylpiperazin-1-yl)indazol-1-yl]sulfonyl-2,3-dihydro-1H-inden-1-yl]ethanone;1-[5-(3-piperazin-1-ylpyrrolo[2,3-b]pyridin-1-yl)sulfonyl-2,3-dihydroindol-1-yl]ethanone
SMILESCC(=O)C1CCc2cc(S(=O)(=O)n3nc(N4CCN(C)CC4)c4ccccc43)ccc21.CC(=O)N1CCc2cc(S(=O)(=O)n3cc(N4CCNCC4)c4cccnc43)ccc21.CI.COC1CCN(c2cccc(S(=O)(=O)n3cc(N4CCNCC4)c4ccccc43)c2)C1.COC1CCN(c2cccc(S(=O)(=O)n3cc(N4CCNCC4)c4cccnc43)c2)C1.O=CO.O=CO.O=CO
InChIInChI=1S/C23H26N4O3S.C23H28N4O3S.C22H27N5O3S.C21H23N5O3S.CH3I.3CH2O2/c1-16(28)19-9-7-17-15-18(8-10-20(17)19)31(29,30)27-22-6-4-3-5-21(22)23(24-27)26-13-11-25(2)12-14-26;1-30-19-9-12-26(16-19)18-5-4-6-20(15-18)31(28,29)27-17-23(25-13-10-24-11-14-25)21-7-2-3-8-22(21)27;1-30-18-7-11-26(15-18)17-4-2-5-19(14-17)31(28,29)27-16-21(25-12-9-23-10-13-25)20-6-3-8-24-22(20)27;1-15(27)25-10-6-16-13-17(4-5-19(16)25)30(28,29)26-14-20(24-11-8-22-9-12-24)18-3-2-7-23-21(18)26;1-2;3*2-1-3/h3-6,8,10,15,19H,7,9,11-14H2,1-2H3;2-8,15,17,19,24H,9-14,16H2,1H3;2-6,8,14,16,18,23H,7,9-13,15H2,1H3;2-5,7,13-14,22H,6,8-12H2,1H3;1H3;3*1H,(H,2,3)
InChIKeyHWDWNGYJOYRJHJ-UHFFFAOYSA-N
XLogP8.81
TPSA421.46 Ų
H-Bond Donors6
H-Bond Acceptors32
Rotatable Bonds17
Heavy Atoms134
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002026.21
LogP ≤ 58.81
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1032

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze formic acid;iodomethane;1-[3-(3-methoxypyrrolidin-1-yl)phenyl]sulfonyl-3-piperazin-1-ylindole;1-[3-(3-methoxypyrrolidin-1-yl)phenyl]sulfonyl-3-piperazin-1-ylpyrrolo[2,3-b]pyridine;1-[5-[3-(4-methylpiperazin-1-yl)indazol-1-yl]sulfonyl-2,3-dihydro-1H-inden-1-yl]ethanone;1-[5-(3-piperazin-1-ylpyrrolo[2,3-b]pyridin-1-yl)sulfonyl-2,3-dihydroindol-1-yl]ethanone with MolForge

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Related Compounds

formic acid;1-[[6-(3-methoxypyrrolidin-1-yl)-3-pyridinyl]sulfonyl]-3-(1,2,3,6-tetrahydropyridin-4-yl)pyrrolo[3,2-b]pyridine;1-[6-[3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)pyrrolo[2,3-b]pyridin-1-yl]sulfonyl-2,3-dihydroindol-1-yl]ethanone;4-[5-[3-(1,2,3,6-tetrahydropyridin-4-yl)pyrrolo[3,2-b]pyridin-1-yl]sulfonyl-2-pyridinyl]morpholine
CID 157368973
Formic acid;1-[3-(3-methoxypyrrolidin-1-yl)phenyl]sulfonyl-3-piperazin-1-ylpyrrolo[2,3-b]pyridine;1-[5-[3-(4-methylpiperazin-1-yl)indazol-1-yl]sulfonyl-2,3-dihydroindol-1-yl]ethanone;1-[5-(3-piperazin-1-ylindazol-1-yl)sulfonyl-2,3-dihydroindol-1-yl]ethanone
CID 157810549
Formic acid;1-[3-(3-methoxypyrrolidin-1-yl)phenyl]sulfonyl-3-(4-methylpiperazin-1-yl)indole;1-[3-(3-methoxypyrrolidin-1-yl)phenyl]sulfonyl-3-piperazin-1-ylindole;1-[5-(3-piperazin-1-ylpyrrolo[2,3-b]pyridin-1-yl)sulfonyl-2,3-dihydroindol-1-yl]ethanone;hydrochloride
CID 159573557

Frequently Asked Questions

What is the IUPAC name of formic acid;iodomethane;1-[3-(3-methoxypyrrolidin-1-yl)phenyl]sulfonyl-3-piperazin-1-ylindole;1-[3-(3-methoxypyrrolidin-1-yl)phenyl]sulfonyl-3-piperazin-1-ylpyrrolo[2,3-b]pyridine;1-[5-[3-(4-methylpiperazin-1-yl)indazol-1-yl]sulfonyl-2,3-dihydro-1H-inden-1-yl]ethanone;1-[5-(3-piperazin-1-ylpyrrolo[2,3-b]pyridin-1-yl)sulfonyl-2,3-dihydroindol-1-yl]ethanone?
The IUPAC name of formic acid;iodomethane;1-[3-(3-methoxypyrrolidin-1-yl)phenyl]sulfonyl-3-piperazin-1-ylindole;1-[3-(3-methoxypyrrolidin-1-yl)phenyl]sulfonyl-3-piperazin-1-ylpyrrolo[2,3-b]pyridine;1-[5-[3-(4-methylpiperazin-1-yl)indazol-1-yl]sulfonyl-2,3-dihydro-1H-inden-1-yl]ethanone;1-[5-(3-piperazin-1-ylpyrrolo[2,3-b]pyridin-1-yl)sulfonyl-2,3-dihydroindol-1-yl]ethanone (CID 158605461) is formic acid;iodomethane;1-[3-(3-methoxypyrrolidin-1-yl)phenyl]sulfonyl-3-piperazin-1-ylindole;1-[3-(3-methoxypyrrolidin-1-yl)phenyl]sulfonyl-3-piperazin-1-ylpyrrolo[2,3-b]pyridine;1-[5-[3-(4-methylpiperazin-1-yl)indazol-1-yl]sulfonyl-2,3-dihydro-1H-inden-1-yl]ethanone;1-[5-(3-piperazin-1-ylpyrrolo[2,3-b]pyridin-1-yl)sulfonyl-2,3-dihydroindol-1-yl]ethanone.
What is the SMILES notation for formic acid;iodomethane;1-[3-(3-methoxypyrrolidin-1-yl)phenyl]sulfonyl-3-piperazin-1-ylindole;1-[3-(3-methoxypyrrolidin-1-yl)phenyl]sulfonyl-3-piperazin-1-ylpyrrolo[2,3-b]pyridine;1-[5-[3-(4-methylpiperazin-1-yl)indazol-1-yl]sulfonyl-2,3-dihydro-1H-inden-1-yl]ethanone;1-[5-(3-piperazin-1-ylpyrrolo[2,3-b]pyridin-1-yl)sulfonyl-2,3-dihydroindol-1-yl]ethanone?
The canonical SMILES for formic acid;iodomethane;1-[3-(3-methoxypyrrolidin-1-yl)phenyl]sulfonyl-3-piperazin-1-ylindole;1-[3-(3-methoxypyrrolidin-1-yl)phenyl]sulfonyl-3-piperazin-1-ylpyrrolo[2,3-b]pyridine;1-[5-[3-(4-methylpiperazin-1-yl)indazol-1-yl]sulfonyl-2,3-dihydro-1H-inden-1-yl]ethanone;1-[5-(3-piperazin-1-ylpyrrolo[2,3-b]pyridin-1-yl)sulfonyl-2,3-dihydroindol-1-yl]ethanone is CC(=O)C1CCc2cc(S(=O)(=O)n3nc(N4CCN(C)CC4)c4ccccc43)ccc21.CC(=O)N1CCc2cc(S(=O)(=O)n3cc(N4CCNCC4)c4cccnc43)ccc21.CI.COC1CCN(c2cccc(S(=O)(=O)n3cc(N4CCNCC4)c4ccccc43)c2)C1.COC1CCN(c2cccc(S(=O)(=O)n3cc(N4CCNCC4)c4cccnc43)c2)C1.O=CO.O=CO.O=CO.
What is the InChIKey of formic acid;iodomethane;1-[3-(3-methoxypyrrolidin-1-yl)phenyl]sulfonyl-3-piperazin-1-ylindole;1-[3-(3-methoxypyrrolidin-1-yl)phenyl]sulfonyl-3-piperazin-1-ylpyrrolo[2,3-b]pyridine;1-[5-[3-(4-methylpiperazin-1-yl)indazol-1-yl]sulfonyl-2,3-dihydro-1H-inden-1-yl]ethanone;1-[5-(3-piperazin-1-ylpyrrolo[2,3-b]pyridin-1-yl)sulfonyl-2,3-dihydroindol-1-yl]ethanone?
The InChIKey is HWDWNGYJOYRJHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O3S.C23H28N4O3S.C22H27N5O3S.C21H23N5O3S.CH3I.3CH2O2/c1-16(28)19-9-7-17-15-18(8-10-20(17)19)31(29,30)27-22-6-4-3-5-21(22)23(24-27)26-13-11-25(2)12-14-26;1-30-19-9-12-26(16-19)18-5-4-6-20(15-18)31(28,29)27-17-23(25-13-10-24-11-14-25)21-7-2-3-8-22(21)27;1-30-18-7-11-26(15-18)17-4-2-5-19(14-17)31(28,29)27-16-21(25-12-9-23-10-13-25)20-6-3-8-24-22(20)27;1-15(27)25-10-6-16-13-17(4-5-19(16)25)30(28,29)26-14-20(24-11-8-22-9-12-24)18-3-2-7-23-21(18)26;1-2;3*2-1-3/h3-6,8,10,15,19H,7,9,11-14H2,1-2H3;2-8,15,17,19,24H,9-14,16H2,1H3;2-6,8,14,16,18,23H,7,9-13,15H2,1H3;2-5,7,13-14,22H,6,8-12H2,1H3;1H3;3*1H,(H,2,3).
What are the key properties of formic acid;iodomethane;1-[3-(3-methoxypyrrolidin-1-yl)phenyl]sulfonyl-3-piperazin-1-ylindole;1-[3-(3-methoxypyrrolidin-1-yl)phenyl]sulfonyl-3-piperazin-1-ylpyrrolo[2,3-b]pyridine;1-[5-[3-(4-methylpiperazin-1-yl)indazol-1-yl]sulfonyl-2,3-dihydro-1H-inden-1-yl]ethanone;1-[5-(3-piperazin-1-ylpyrrolo[2,3-b]pyridin-1-yl)sulfonyl-2,3-dihydroindol-1-yl]ethanone?
formic acid;iodomethane;1-[3-(3-methoxypyrrolidin-1-yl)phenyl]sulfonyl-3-piperazin-1-ylindole;1-[3-(3-methoxypyrrolidin-1-yl)phenyl]sulfonyl-3-piperazin-1-ylpyrrolo[2,3-b]pyridine;1-[5-[3-(4-methylpiperazin-1-yl)indazol-1-yl]sulfonyl-2,3-dihydro-1H-inden-1-yl]ethanone;1-[5-(3-piperazin-1-ylpyrrolo[2,3-b]pyridin-1-yl)sulfonyl-2,3-dihydroindol-1-yl]ethanone has a molecular weight of 2026.21 g/mol, XLogP of 8.81, 17 rotatable bonds, 6 hydrogen bond donors, and 32 hydrogen bond acceptors.
Where does this data come from?
All data for formic acid;iodomethane;1-[3-(3-methoxypyrrolidin-1-yl)phenyl]sulfonyl-3-piperazin-1-ylindole;1-[3-(3-methoxypyrrolidin-1-yl)phenyl]sulfonyl-3-piperazin-1-ylpyrrolo[2,3-b]pyridine;1-[5-[3-(4-methylpiperazin-1-yl)indazol-1-yl]sulfonyl-2,3-dihydro-1H-inden-1-yl]ethanone;1-[5-(3-piperazin-1-ylpyrrolo[2,3-b]pyridin-1-yl)sulfonyl-2,3-dihydroindol-1-yl]ethanone is sourced from PubChem (CID 158605461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).