benzenesulfonyl chloride;1-(benzenesulfonyl)-5-(2,5-dimethylpyrrol-1-yl)-3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)indole;1-(benzenesulfonyl)-3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)indol-5-amine;1-(benzenesulfonyl)-3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-5-nitroindole;ethanol;hexane-2,5-dione;3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-5-nitro-1H-indole;1-methylpiperidin-4-one;5-nitro-1H-indole

C108H120ClN15O18S4 — CID 158143671

IUPACbenzenesulfonyl chloride;1-(benzenesulfonyl)-5-(2,5-dimethylpyrrol-1-yl)-3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)indole;1-(benzenesulfonyl)-3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)indol-5-amine;1-(benzenesulfonyl)-3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-5-nitroindole;ethanol;hexane-2,5-dione;3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-5-nitro-1H-indole;1-methylpiperidin-4-one;5-nitro-1H-indole
SMILESCC(=O)CCC(C)=O.CCO.CN1CC=C(c2c[nH]c3ccc([N+](=O)[O-])cc23)CC1.CN1CC=C(c2cn(S(=O)(=O)c3ccccc3)c3ccc(N)cc23)CC1.CN1CC=C(c2cn(S(=O)(=O)c3ccccc3)c3ccc([N+](=O)[O-])cc23)CC1.CN1CCC(=O)CC1.Cc1ccc(C)n1-c1ccc2c(c1)c(C1=CCN(C)CC1)cn2S(=O)(=O)c1ccccc1.O=S(=O)(Cl)c1ccccc1.O=[N+]([O-])c1ccc2[nH]ccc2c1
InChIInChI=1S/C26H27N3O2S.C20H19N3O4S.C20H21N3O2S.C14H15N3O2.C8H6N2O2.C6H5ClO2S.C6H11NO.C6H10O2.C2H6O/c1-19-9-10-20(2)29(19)22-11-12-26-24(17-22)25(21-13-15-27(3)16-14-21)18-28(26)32(30,31)23-7-5-4-6-8-23;1-21-11-9-15(10-12-21)19-14-22(28(26,27)17-5-3-2-4-6-17)20-8-7-16(23(24)25)13-18(19)20;1-22-11-9-15(10-12-22)19-14-23(20-8-7-16(21)13-18(19)20)26(24,25)17-5-3-2-4-6-17;1-16-6-4-10(5-7-16)13-9-15-14-3-2-11(17(18)19)8-12(13)14;11-10(12)7-1-2-8-6(5-7)3-4-9-8;7-10(8,9)6-4-2-1-3-5-6;1-7-4-2-6(8)3-5-7;1-5(7)3-4-6(2)8;1-2-3/h4-13,17-18H,14-16H2,1-3H3;2-9,13-14H,10-12H2,1H3;2-9,13-14H,10-12,21H2,1H3;2-4,8-9,15H,5-7H2,1H3;1-5,9H;1-5H;2-5H2,1H3;3-4H2,1-2H3;3H,2H2,1H3
InChIKeyFUGFUCWSMYXYNI-UHFFFAOYSA-N
MW2079.96 g/mol
LogP19.40
Rot. Bonds18

About benzenesulfonyl chloride;1-(benzenesulfonyl)-5-(2,5-dimethylpyrrol-1-yl)-3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)indole;1-(benzenesulfonyl)-3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)indol-5-amine;1-(benzenesulfonyl)-3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-5-nitroindole;ethanol;hexane-2,5-dione;3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-5-nitro-1H-indole;1-methylpiperidin-4-one;5-nitro-1H-indole

benzenesulfonyl chloride;1-(benzenesulfonyl)-5-(2,5-dimethylpyrrol-1-yl)-3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)indole;1-(benzenesulfonyl)-3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)indol-5-amine;1-(benzenesulfonyl)-3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-5-nitroindole;ethanol;hexane-2,5-dione;3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-5-nitro-1H-indole;1-methylpiperidin-4-one;5-nitro-1H-indole (PubChem CID 158143671) has the molecular formula C108H120ClN15O18S4 and a molecular weight of 2079.96 g/mol. Its IUPAC name is benzenesulfonyl chloride;1-(benzenesulfonyl)-5-(2,5-dimethylpyrrol-1-yl)-3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)indole;1-(benzenesulfonyl)-3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)indol-5-amine;1-(benzenesulfonyl)-3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-5-nitroindole;ethanol;hexane-2,5-dione;3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-5-nitro-1H-indole;1-methylpiperidin-4-one;5-nitro-1H-indole.

Molecular Properties

Compound Namebenzenesulfonyl chloride;1-(benzenesulfonyl)-5-(2,5-dimethylpyrrol-1-yl)-3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)indole;1-(benzenesulfonyl)-3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)indol-5-amine;1-(benzenesulfonyl)-3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-5-nitroindole;ethanol;hexane-2,5-dione;3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-5-nitro-1H-indole;1-methylpiperidin-4-one;5-nitro-1H-indole
PubChem CID158143671
Molecular FormulaC108H120ClN15O18S4
Molecular Weight2079.96 g/mol
Exact Mass2077.75
IUPAC Namebenzenesulfonyl chloride;1-(benzenesulfonyl)-5-(2,5-dimethylpyrrol-1-yl)-3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)indole;1-(benzenesulfonyl)-3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)indol-5-amine;1-(benzenesulfonyl)-3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-5-nitroindole;ethanol;hexane-2,5-dione;3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-5-nitro-1H-indole;1-methylpiperidin-4-one;5-nitro-1H-indole
SMILESCC(=O)CCC(C)=O.CCO.CN1CC=C(c2c[nH]c3ccc([N+](=O)[O-])cc23)CC1.CN1CC=C(c2cn(S(=O)(=O)c3ccccc3)c3ccc(N)cc23)CC1.CN1CC=C(c2cn(S(=O)(=O)c3ccccc3)c3ccc([N+](=O)[O-])cc23)CC1.CN1CCC(=O)CC1.Cc1ccc(C)n1-c1ccc2c(c1)c(C1=CCN(C)CC1)cn2S(=O)(=O)c1ccccc1.O=S(=O)(Cl)c1ccccc1.O=[N+]([O-])c1ccc2[nH]ccc2c1
InChIInChI=1S/C26H27N3O2S.C20H19N3O4S.C20H21N3O2S.C14H15N3O2.C8H6N2O2.C6H5ClO2S.C6H11NO.C6H10O2.C2H6O/c1-19-9-10-20(2)29(19)22-11-12-26-24(17-22)25(21-13-15-27(3)16-14-21)18-28(26)32(30,31)23-7-5-4-6-8-23;1-21-11-9-15(10-12-21)19-14-22(28(26,27)17-5-3-2-4-6-17)20-8-7-16(23(24)25)13-18(19)20;1-22-11-9-15(10-12-22)19-14-23(20-8-7-16(21)13-18(19)20)26(24,25)17-5-3-2-4-6-17;1-16-6-4-10(5-7-16)13-9-15-14-3-2-11(17(18)19)8-12(13)14;11-10(12)7-1-2-8-6(5-7)3-4-9-8;7-10(8,9)6-4-2-1-3-5-6;1-7-4-2-6(8)3-5-7;1-5(7)3-4-6(2)8;1-2-3/h4-13,17-18H,14-16H2,1-3H3;2-9,13-14H,10-12H2,1H3;2-9,13-14H,10-12,21H2,1H3;2-4,8-9,15H,5-7H2,1H3;1-5,9H;1-5H;2-5H2,1H3;3-4H2,1-2H3;3H,2H2,1H3
InChIKeyFUGFUCWSMYXYNI-UHFFFAOYSA-N
XLogP19.40
TPSA430.94 Ų
H-Bond Donors4
H-Bond Acceptors28
Rotatable Bonds18
Heavy Atoms146
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002079.96
LogP ≤ 519.40
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1028

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze benzenesulfonyl chloride;1-(benzenesulfonyl)-5-(2,5-dimethylpyrrol-1-yl)-3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)indole;1-(benzenesulfonyl)-3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)indol-5-amine;1-(benzenesulfonyl)-3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-5-nitroindole;ethanol;hexane-2,5-dione;3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-5-nitro-1H-indole;1-methylpiperidin-4-one;5-nitro-1H-indole with MolForge

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Frequently Asked Questions

What is the IUPAC name of benzenesulfonyl chloride;1-(benzenesulfonyl)-5-(2,5-dimethylpyrrol-1-yl)-3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)indole;1-(benzenesulfonyl)-3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)indol-5-amine;1-(benzenesulfonyl)-3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-5-nitroindole;ethanol;hexane-2,5-dione;3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-5-nitro-1H-indole;1-methylpiperidin-4-one;5-nitro-1H-indole?
The IUPAC name of benzenesulfonyl chloride;1-(benzenesulfonyl)-5-(2,5-dimethylpyrrol-1-yl)-3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)indole;1-(benzenesulfonyl)-3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)indol-5-amine;1-(benzenesulfonyl)-3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-5-nitroindole;ethanol;hexane-2,5-dione;3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-5-nitro-1H-indole;1-methylpiperidin-4-one;5-nitro-1H-indole (CID 158143671) is benzenesulfonyl chloride;1-(benzenesulfonyl)-5-(2,5-dimethylpyrrol-1-yl)-3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)indole;1-(benzenesulfonyl)-3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)indol-5-amine;1-(benzenesulfonyl)-3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-5-nitroindole;ethanol;hexane-2,5-dione;3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-5-nitro-1H-indole;1-methylpiperidin-4-one;5-nitro-1H-indole.
What is the SMILES notation for benzenesulfonyl chloride;1-(benzenesulfonyl)-5-(2,5-dimethylpyrrol-1-yl)-3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)indole;1-(benzenesulfonyl)-3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)indol-5-amine;1-(benzenesulfonyl)-3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-5-nitroindole;ethanol;hexane-2,5-dione;3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-5-nitro-1H-indole;1-methylpiperidin-4-one;5-nitro-1H-indole?
The canonical SMILES for benzenesulfonyl chloride;1-(benzenesulfonyl)-5-(2,5-dimethylpyrrol-1-yl)-3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)indole;1-(benzenesulfonyl)-3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)indol-5-amine;1-(benzenesulfonyl)-3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-5-nitroindole;ethanol;hexane-2,5-dione;3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-5-nitro-1H-indole;1-methylpiperidin-4-one;5-nitro-1H-indole is CC(=O)CCC(C)=O.CCO.CN1CC=C(c2c[nH]c3ccc([N+](=O)[O-])cc23)CC1.CN1CC=C(c2cn(S(=O)(=O)c3ccccc3)c3ccc(N)cc23)CC1.CN1CC=C(c2cn(S(=O)(=O)c3ccccc3)c3ccc([N+](=O)[O-])cc23)CC1.CN1CCC(=O)CC1.Cc1ccc(C)n1-c1ccc2c(c1)c(C1=CCN(C)CC1)cn2S(=O)(=O)c1ccccc1.O=S(=O)(Cl)c1ccccc1.O=[N+]([O-])c1ccc2[nH]ccc2c1.
What is the InChIKey of benzenesulfonyl chloride;1-(benzenesulfonyl)-5-(2,5-dimethylpyrrol-1-yl)-3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)indole;1-(benzenesulfonyl)-3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)indol-5-amine;1-(benzenesulfonyl)-3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-5-nitroindole;ethanol;hexane-2,5-dione;3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-5-nitro-1H-indole;1-methylpiperidin-4-one;5-nitro-1H-indole?
The InChIKey is FUGFUCWSMYXYNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N3O2S.C20H19N3O4S.C20H21N3O2S.C14H15N3O2.C8H6N2O2.C6H5ClO2S.C6H11NO.C6H10O2.C2H6O/c1-19-9-10-20(2)29(19)22-11-12-26-24(17-22)25(21-13-15-27(3)16-14-21)18-28(26)32(30,31)23-7-5-4-6-8-23;1-21-11-9-15(10-12-21)19-14-22(28(26,27)17-5-3-2-4-6-17)20-8-7-16(23(24)25)13-18(19)20;1-22-11-9-15(10-12-22)19-14-23(20-8-7-16(21)13-18(19)20)26(24,25)17-5-3-2-4-6-17;1-16-6-4-10(5-7-16)13-9-15-14-3-2-11(17(18)19)8-12(13)14;11-10(12)7-1-2-8-6(5-7)3-4-9-8;7-10(8,9)6-4-2-1-3-5-6;1-7-4-2-6(8)3-5-7;1-5(7)3-4-6(2)8;1-2-3/h4-13,17-18H,14-16H2,1-3H3;2-9,13-14H,10-12H2,1H3;2-9,13-14H,10-12,21H2,1H3;2-4,8-9,15H,5-7H2,1H3;1-5,9H;1-5H;2-5H2,1H3;3-4H2,1-2H3;3H,2H2,1H3.
What are the key properties of benzenesulfonyl chloride;1-(benzenesulfonyl)-5-(2,5-dimethylpyrrol-1-yl)-3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)indole;1-(benzenesulfonyl)-3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)indol-5-amine;1-(benzenesulfonyl)-3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-5-nitroindole;ethanol;hexane-2,5-dione;3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-5-nitro-1H-indole;1-methylpiperidin-4-one;5-nitro-1H-indole?
benzenesulfonyl chloride;1-(benzenesulfonyl)-5-(2,5-dimethylpyrrol-1-yl)-3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)indole;1-(benzenesulfonyl)-3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)indol-5-amine;1-(benzenesulfonyl)-3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-5-nitroindole;ethanol;hexane-2,5-dione;3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-5-nitro-1H-indole;1-methylpiperidin-4-one;5-nitro-1H-indole has a molecular weight of 2079.96 g/mol, XLogP of 19.40, 18 rotatable bonds, 4 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for benzenesulfonyl chloride;1-(benzenesulfonyl)-5-(2,5-dimethylpyrrol-1-yl)-3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)indole;1-(benzenesulfonyl)-3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)indol-5-amine;1-(benzenesulfonyl)-3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-5-nitroindole;ethanol;hexane-2,5-dione;3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-5-nitro-1H-indole;1-methylpiperidin-4-one;5-nitro-1H-indole is sourced from PubChem (CID 158143671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).