3-(benzenesulfonyl)-2-methyl-7-piperazin-1-yl-1H-indole;tert-butyl 4-[3-(benzenesulfonyl)-2-methyl-1H-indol-7-yl]piperazine-1-carboxylate

C43H50N6O6S2 — CID 157100934

IUPAC3-(benzenesulfonyl)-2-methyl-7-piperazin-1-yl-1H-indole;tert-butyl 4-[3-(benzenesulfonyl)-2-methyl-1H-indol-7-yl]piperazine-1-carboxylate
SMILESCc1[nH]c2c(N3CCN(C(=O)OC(C)(C)C)CC3)cccc2c1S(=O)(=O)c1ccccc1.Cc1[nH]c2c(N3CCNCC3)cccc2c1S(=O)(=O)c1ccccc1
InChIInChI=1S/C24H29N3O4S.C19H21N3O2S/c1-17-22(32(29,30)18-9-6-5-7-10-18)19-11-8-12-20(21(19)25-17)26-13-15-27(16-14-26)23(28)31-24(2,3)4;1-14-19(25(23,24)15-6-3-2-4-7-15)16-8-5-9-17(18(16)21-14)22-12-10-20-11-13-22/h5-12,25H,13-16H2,1-4H3;2-9,20-21H,10-13H2,1H3
InChIKeyAFTFJJIYWXYTPG-UHFFFAOYSA-N
MW811.04 g/mol
LogP7.08
Rot. Bonds6

About 3-(benzenesulfonyl)-2-methyl-7-piperazin-1-yl-1H-indole;tert-butyl 4-[3-(benzenesulfonyl)-2-methyl-1H-indol-7-yl]piperazine-1-carboxylate

3-(benzenesulfonyl)-2-methyl-7-piperazin-1-yl-1H-indole;tert-butyl 4-[3-(benzenesulfonyl)-2-methyl-1H-indol-7-yl]piperazine-1-carboxylate (PubChem CID 157100934) has the molecular formula C43H50N6O6S2 and a molecular weight of 811.04 g/mol. Its IUPAC name is 3-(benzenesulfonyl)-2-methyl-7-piperazin-1-yl-1H-indole;tert-butyl 4-[3-(benzenesulfonyl)-2-methyl-1H-indol-7-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Name3-(benzenesulfonyl)-2-methyl-7-piperazin-1-yl-1H-indole;tert-butyl 4-[3-(benzenesulfonyl)-2-methyl-1H-indol-7-yl]piperazine-1-carboxylate
PubChem CID157100934
Molecular FormulaC43H50N6O6S2
Molecular Weight811.04 g/mol
Exact Mass810.32
IUPAC Name3-(benzenesulfonyl)-2-methyl-7-piperazin-1-yl-1H-indole;tert-butyl 4-[3-(benzenesulfonyl)-2-methyl-1H-indol-7-yl]piperazine-1-carboxylate
SMILESCc1[nH]c2c(N3CCN(C(=O)OC(C)(C)C)CC3)cccc2c1S(=O)(=O)c1ccccc1.Cc1[nH]c2c(N3CCNCC3)cccc2c1S(=O)(=O)c1ccccc1
InChIInChI=1S/C24H29N3O4S.C19H21N3O2S/c1-17-22(32(29,30)18-9-6-5-7-10-18)19-11-8-12-20(21(19)25-17)26-13-15-27(16-14-26)23(28)31-24(2,3)4;1-14-19(25(23,24)15-6-3-2-4-7-15)16-8-5-9-17(18(16)21-14)22-12-10-20-11-13-22/h5-12,25H,13-16H2,1-4H3;2-9,20-21H,10-13H2,1H3
InChIKeyAFTFJJIYWXYTPG-UHFFFAOYSA-N
XLogP7.08
TPSA147.91 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500811.04
LogP ≤ 57.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-(benzenesulfonyl)-2-methyl-7-piperazin-1-yl-1H-indole;tert-butyl 4-[3-(benzenesulfonyl)-2-methyl-1H-indol-7-yl]piperazine-1-carboxylate?
The IUPAC name of 3-(benzenesulfonyl)-2-methyl-7-piperazin-1-yl-1H-indole;tert-butyl 4-[3-(benzenesulfonyl)-2-methyl-1H-indol-7-yl]piperazine-1-carboxylate (CID 157100934) is 3-(benzenesulfonyl)-2-methyl-7-piperazin-1-yl-1H-indole;tert-butyl 4-[3-(benzenesulfonyl)-2-methyl-1H-indol-7-yl]piperazine-1-carboxylate.
What is the SMILES notation for 3-(benzenesulfonyl)-2-methyl-7-piperazin-1-yl-1H-indole;tert-butyl 4-[3-(benzenesulfonyl)-2-methyl-1H-indol-7-yl]piperazine-1-carboxylate?
The canonical SMILES for 3-(benzenesulfonyl)-2-methyl-7-piperazin-1-yl-1H-indole;tert-butyl 4-[3-(benzenesulfonyl)-2-methyl-1H-indol-7-yl]piperazine-1-carboxylate is Cc1[nH]c2c(N3CCN(C(=O)OC(C)(C)C)CC3)cccc2c1S(=O)(=O)c1ccccc1.Cc1[nH]c2c(N3CCNCC3)cccc2c1S(=O)(=O)c1ccccc1.
What is the InChIKey of 3-(benzenesulfonyl)-2-methyl-7-piperazin-1-yl-1H-indole;tert-butyl 4-[3-(benzenesulfonyl)-2-methyl-1H-indol-7-yl]piperazine-1-carboxylate?
The InChIKey is AFTFJJIYWXYTPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N3O4S.C19H21N3O2S/c1-17-22(32(29,30)18-9-6-5-7-10-18)19-11-8-12-20(21(19)25-17)26-13-15-27(16-14-26)23(28)31-24(2,3)4;1-14-19(25(23,24)15-6-3-2-4-7-15)16-8-5-9-17(18(16)21-14)22-12-10-20-11-13-22/h5-12,25H,13-16H2,1-4H3;2-9,20-21H,10-13H2,1H3.
What are the key properties of 3-(benzenesulfonyl)-2-methyl-7-piperazin-1-yl-1H-indole;tert-butyl 4-[3-(benzenesulfonyl)-2-methyl-1H-indol-7-yl]piperazine-1-carboxylate?
3-(benzenesulfonyl)-2-methyl-7-piperazin-1-yl-1H-indole;tert-butyl 4-[3-(benzenesulfonyl)-2-methyl-1H-indol-7-yl]piperazine-1-carboxylate has a molecular weight of 811.04 g/mol, XLogP of 7.08, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzenesulfonyl)-2-methyl-7-piperazin-1-yl-1H-indole;tert-butyl 4-[3-(benzenesulfonyl)-2-methyl-1H-indol-7-yl]piperazine-1-carboxylate is sourced from PubChem (CID 157100934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).