1-[(3,5-dimethyl-1-benzothiophen-2-yl)sulfonyl]-4-(4-methylpiperazin-1-yl)indole;4-(4-methylpiperazin-1-yl)-1H-indole

C36H42N6O2S2 — CID 90768132

IUPAC1-[(3,5-dimethyl-1-benzothiophen-2-yl)sulfonyl]-4-(4-methylpiperazin-1-yl)indole;4-(4-methylpiperazin-1-yl)-1H-indole
SMILESCN1CCN(c2cccc3[nH]ccc23)CC1.Cc1ccc2sc(S(=O)(=O)n3ccc4c(N5CCN(C)CC5)cccc43)c(C)c2c1
InChIInChI=1S/C23H25N3O2S2.C13H17N3/c1-16-7-8-22-19(15-16)17(2)23(29-22)30(27,28)26-10-9-18-20(5-4-6-21(18)26)25-13-11-24(3)12-14-25;1-15-7-9-16(10-8-15)13-4-2-3-12-11(13)5-6-14-12/h4-10,15H,11-14H2,1-3H3;2-6,14H,7-10H2,1H3
InChIKeySVTUKRQBQLPDAU-UHFFFAOYSA-N
MW654.91 g/mol
LogP6.38
Rot. Bonds4

About 1-[(3,5-dimethyl-1-benzothiophen-2-yl)sulfonyl]-4-(4-methylpiperazin-1-yl)indole;4-(4-methylpiperazin-1-yl)-1H-indole

1-[(3,5-dimethyl-1-benzothiophen-2-yl)sulfonyl]-4-(4-methylpiperazin-1-yl)indole;4-(4-methylpiperazin-1-yl)-1H-indole (PubChem CID 90768132) has the molecular formula C36H42N6O2S2 and a molecular weight of 654.91 g/mol. Its IUPAC name is 1-[(3,5-dimethyl-1-benzothiophen-2-yl)sulfonyl]-4-(4-methylpiperazin-1-yl)indole;4-(4-methylpiperazin-1-yl)-1H-indole.

Molecular Properties

Compound Name1-[(3,5-dimethyl-1-benzothiophen-2-yl)sulfonyl]-4-(4-methylpiperazin-1-yl)indole;4-(4-methylpiperazin-1-yl)-1H-indole
PubChem CID90768132
Molecular FormulaC36H42N6O2S2
Molecular Weight654.91 g/mol
Exact Mass654.28
IUPAC Name1-[(3,5-dimethyl-1-benzothiophen-2-yl)sulfonyl]-4-(4-methylpiperazin-1-yl)indole;4-(4-methylpiperazin-1-yl)-1H-indole
SMILESCN1CCN(c2cccc3[nH]ccc23)CC1.Cc1ccc2sc(S(=O)(=O)n3ccc4c(N5CCN(C)CC5)cccc43)c(C)c2c1
InChIInChI=1S/C23H25N3O2S2.C13H17N3/c1-16-7-8-22-19(15-16)17(2)23(29-22)30(27,28)26-10-9-18-20(5-4-6-21(18)26)25-13-11-24(3)12-14-25;1-15-7-9-16(10-8-15)13-4-2-3-12-11(13)5-6-14-12/h4-10,15H,11-14H2,1-3H3;2-6,14H,7-10H2,1H3
InChIKeySVTUKRQBQLPDAU-UHFFFAOYSA-N
XLogP6.38
TPSA67.82 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500654.91
LogP ≤ 56.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

4-(4-methyl-1H-indol-5-ylamino)-5-(5-((4-methylpiperazin-1-yl)methyl)benzo[b]thiophen-2-yl)nicotinonitrile
CID 45485797
1-[(5-Chloro-3-methyl-1-benzothiophen-2-yl)sulfonyl]-4-piperazin-1-ylindole
CID 10182109
4-(Benzo[b]thiophene-2-sulfonyl)-1-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)-piperazin-2-one
CID 11069944
N-[4-[[4-(1H-indol-3-yl)piperidin-1-yl]methyl]cyclohexyl]-5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophene-2-sulfonamide
CID 44534362
3-[1-[2-[1-[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]sulfonylpiperidin-4-yl]ethyl]piperidin-4-yl]-1H-indole
CID 44534364
3-[1-[[1-[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]sulfonylpiperidin-4-yl]methyl]piperidin-4-yl]-1H-indole
CID 44534367
3-[2-[4-[1-(benzenesulfonyl)indol-4-yl]piperazin-1-yl]ethyl]-1H-indole-5-carbonitrile
CID 177378023
3-[3-[4-[1-(benzenesulfonyl)indol-4-yl]piperazin-1-yl]propyl]-1H-indole-5-carbonitrile
CID 177378024
3-[4-[4-[1-(benzenesulfonyl)indol-4-yl]piperazin-1-yl]butyl]-1H-indole-5-carbonitrile
CID 177378025
1-(benzenesulfonyl)-4-[4-[2-(5-fluoro-1H-indol-3-yl)ethyl]piperazin-1-yl]indole
CID 177378026
1-(benzenesulfonyl)-4-[4-[3-(5-fluoro-1H-indol-3-yl)propyl]piperazin-1-yl]indole
CID 177378027
5-fluoro-N-[4-[4-(1H-indol-4-yl)piperazin-1-yl]butyl]-3-methyl-1-benzothiophene-2-sulfonamide
CID 66801489

Frequently Asked Questions

What is the IUPAC name of 1-[(3,5-dimethyl-1-benzothiophen-2-yl)sulfonyl]-4-(4-methylpiperazin-1-yl)indole;4-(4-methylpiperazin-1-yl)-1H-indole?
The IUPAC name of 1-[(3,5-dimethyl-1-benzothiophen-2-yl)sulfonyl]-4-(4-methylpiperazin-1-yl)indole;4-(4-methylpiperazin-1-yl)-1H-indole (CID 90768132) is 1-[(3,5-dimethyl-1-benzothiophen-2-yl)sulfonyl]-4-(4-methylpiperazin-1-yl)indole;4-(4-methylpiperazin-1-yl)-1H-indole.
What is the SMILES notation for 1-[(3,5-dimethyl-1-benzothiophen-2-yl)sulfonyl]-4-(4-methylpiperazin-1-yl)indole;4-(4-methylpiperazin-1-yl)-1H-indole?
The canonical SMILES for 1-[(3,5-dimethyl-1-benzothiophen-2-yl)sulfonyl]-4-(4-methylpiperazin-1-yl)indole;4-(4-methylpiperazin-1-yl)-1H-indole is CN1CCN(c2cccc3[nH]ccc23)CC1.Cc1ccc2sc(S(=O)(=O)n3ccc4c(N5CCN(C)CC5)cccc43)c(C)c2c1.
What is the InChIKey of 1-[(3,5-dimethyl-1-benzothiophen-2-yl)sulfonyl]-4-(4-methylpiperazin-1-yl)indole;4-(4-methylpiperazin-1-yl)-1H-indole?
The InChIKey is SVTUKRQBQLPDAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O2S2.C13H17N3/c1-16-7-8-22-19(15-16)17(2)23(29-22)30(27,28)26-10-9-18-20(5-4-6-21(18)26)25-13-11-24(3)12-14-25;1-15-7-9-16(10-8-15)13-4-2-3-12-11(13)5-6-14-12/h4-10,15H,11-14H2,1-3H3;2-6,14H,7-10H2,1H3.
What are the key properties of 1-[(3,5-dimethyl-1-benzothiophen-2-yl)sulfonyl]-4-(4-methylpiperazin-1-yl)indole;4-(4-methylpiperazin-1-yl)-1H-indole?
1-[(3,5-dimethyl-1-benzothiophen-2-yl)sulfonyl]-4-(4-methylpiperazin-1-yl)indole;4-(4-methylpiperazin-1-yl)-1H-indole has a molecular weight of 654.91 g/mol, XLogP of 6.38, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,5-dimethyl-1-benzothiophen-2-yl)sulfonyl]-4-(4-methylpiperazin-1-yl)indole;4-(4-methylpiperazin-1-yl)-1H-indole is sourced from PubChem (CID 90768132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).