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

C70H86ClN13O13S3 — CID 159573557

IUPACformic 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
SMILESCC(=O)N1CCc2cc(S(=O)(=O)n3cc(N4CCNCC4)c4cccnc43)ccc21.COC1CCN(c2cccc(S(=O)(=O)n3cc(N4CCN(C)CC4)c4ccccc43)c2)C1.COC1CCN(c2cccc(S(=O)(=O)n3cc(N4CCNCC4)c4ccccc43)c2)C1.Cl.O=CO.O=CO
InChIInChI=1S/C24H30N4O3S.C23H28N4O3S.C21H23N5O3S.2CH2O2.ClH/c1-25-12-14-26(15-13-25)24-18-28(23-9-4-3-8-22(23)24)32(29,30)21-7-5-6-19(16-21)27-11-10-20(17-27)31-2;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;1-15(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;2*2-1-3;/h3-9,16,18,20H,10-15,17H2,1-2H3;2-8,15,17,19,24H,9-14,16H2,1H3;2-5,7,13-14,22H,6,8-12H2,1H3;2*1H,(H,2,3);1H
InChIKeyOZPKHMCPYKDQSN-UHFFFAOYSA-N
MW1449.19 g/mol
LogP6.78
Rot. Bonds13

About 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

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 (PubChem CID 159573557) has the molecular formula C70H86ClN13O13S3 and a molecular weight of 1449.19 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameformic 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
PubChem CID159573557
Molecular FormulaC70H86ClN13O13S3
Molecular Weight1449.19 g/mol
Exact Mass1447.53
IUPAC Nameformic 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
SMILESCC(=O)N1CCc2cc(S(=O)(=O)n3cc(N4CCNCC4)c4cccnc43)ccc21.COC1CCN(c2cccc(S(=O)(=O)n3cc(N4CCN(C)CC4)c4ccccc43)c2)C1.COC1CCN(c2cccc(S(=O)(=O)n3cc(N4CCNCC4)c4ccccc43)c2)C1.Cl.O=CO.O=CO
InChIInChI=1S/C24H30N4O3S.C23H28N4O3S.C21H23N5O3S.2CH2O2.ClH/c1-25-12-14-26(15-13-25)24-18-28(23-9-4-3-8-22(23)24)32(29,30)21-7-5-6-19(16-21)27-11-10-20(17-27)31-2;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;1-15(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;2*2-1-3;/h3-9,16,18,20H,10-15,17H2,1-2H3;2-8,15,17,19,24H,9-14,16H2,1H3;2-5,7,13-14,22H,6,8-12H2,1H3;2*1H,(H,2,3);1H
InChIKeyOZPKHMCPYKDQSN-UHFFFAOYSA-N
XLogP6.78
TPSA286.97 Ų
H-Bond Donors4
H-Bond Acceptors23
Rotatable Bonds13
Heavy Atoms100
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001449.19
LogP ≤ 56.78
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1023

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(=O)N1CCc2cc(S(=O)(=O)n3cc(N4CCNCC4)c4cccnc43)ccc21.COC1CCN(c2cccc(S(=O)(=O)n3cc(N4CCN(C)CC4)c4ccccc43)c2)C1.COC1CCN(c2cccc(S(=O)(=O)n3cc(N4CCNCC4)c4ccccc43)c2)C1.Cl.O=CO.O=CO.
What is the InChIKey of 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?
The InChIKey is OZPKHMCPYKDQSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N4O3S.C23H28N4O3S.C21H23N5O3S.2CH2O2.ClH/c1-25-12-14-26(15-13-25)24-18-28(23-9-4-3-8-22(23)24)32(29,30)21-7-5-6-19(16-21)27-11-10-20(17-27)31-2;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;1-15(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;2*2-1-3;/h3-9,16,18,20H,10-15,17H2,1-2H3;2-8,15,17,19,24H,9-14,16H2,1H3;2-5,7,13-14,22H,6,8-12H2,1H3;2*1H,(H,2,3);1H.
What are the key properties of 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?
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 has a molecular weight of 1449.19 g/mol, XLogP of 6.78, 13 rotatable bonds, 4 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 159573557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).