2-[1-(benzenesulfonyl)indol-4-yl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine;1-naphthalen-2-ylsulfonyl-4-piperazin-1-ylindole

C43H44N6O4S2 — CID 22015312

IUPAC2-[1-(benzenesulfonyl)indol-4-yl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine;1-naphthalen-2-ylsulfonyl-4-piperazin-1-ylindole
SMILESO=S(=O)(c1ccc2ccccc2c1)n1ccc2c(N3CCNCC3)cccc21.O=S(=O)(c1ccccc1)n1ccc2c(N3CCN4CCCC4C3)cccc21
InChIInChI=1S/C22H21N3O2S.C21H23N3O2S/c26-28(27,19-9-8-17-4-1-2-5-18(17)16-19)25-13-10-20-21(6-3-7-22(20)25)24-14-11-23-12-15-24;25-27(26,18-7-2-1-3-8-18)24-13-11-19-20(9-4-10-21(19)24)23-15-14-22-12-5-6-17(22)16-23/h1-10,13,16,23H,11-12,14-15H2;1-4,7-11,13,17H,5-6,12,14-16H2
InChIKeyFGIXRWMIRYAUKX-UHFFFAOYSA-N
MW773.00 g/mol
LogP6.60
Rot. Bonds6

About 2-[1-(benzenesulfonyl)indol-4-yl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine;1-naphthalen-2-ylsulfonyl-4-piperazin-1-ylindole

2-[1-(benzenesulfonyl)indol-4-yl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine;1-naphthalen-2-ylsulfonyl-4-piperazin-1-ylindole (PubChem CID 22015312) has the molecular formula C43H44N6O4S2 and a molecular weight of 773.00 g/mol. Its IUPAC name is 2-[1-(benzenesulfonyl)indol-4-yl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine;1-naphthalen-2-ylsulfonyl-4-piperazin-1-ylindole.

Molecular Properties

Compound Name2-[1-(benzenesulfonyl)indol-4-yl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine;1-naphthalen-2-ylsulfonyl-4-piperazin-1-ylindole
PubChem CID22015312
Molecular FormulaC43H44N6O4S2
Molecular Weight773.00 g/mol
Exact Mass772.29
IUPAC Name2-[1-(benzenesulfonyl)indol-4-yl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine;1-naphthalen-2-ylsulfonyl-4-piperazin-1-ylindole
SMILESO=S(=O)(c1ccc2ccccc2c1)n1ccc2c(N3CCNCC3)cccc21.O=S(=O)(c1ccccc1)n1ccc2c(N3CCN4CCCC4C3)cccc21
InChIInChI=1S/C22H21N3O2S.C21H23N3O2S/c26-28(27,19-9-8-17-4-1-2-5-18(17)16-19)25-13-10-20-21(6-3-7-22(20)25)24-14-11-23-12-15-24;25-27(26,18-7-2-1-3-8-18)24-13-11-19-20(9-4-10-21(19)24)23-15-14-22-12-5-6-17(22)16-23/h1-10,13,16,23H,11-12,14-15H2;1-4,7-11,13,17H,5-6,12,14-16H2
InChIKeyFGIXRWMIRYAUKX-UHFFFAOYSA-N
XLogP6.60
TPSA99.89 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500773.00
LogP ≤ 56.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(benzenesulfonyl)indol-4-yl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine;1-naphthalen-2-ylsulfonyl-4-piperazin-1-ylindole?
The IUPAC name of 2-[1-(benzenesulfonyl)indol-4-yl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine;1-naphthalen-2-ylsulfonyl-4-piperazin-1-ylindole (CID 22015312) is 2-[1-(benzenesulfonyl)indol-4-yl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine;1-naphthalen-2-ylsulfonyl-4-piperazin-1-ylindole.
What is the SMILES notation for 2-[1-(benzenesulfonyl)indol-4-yl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine;1-naphthalen-2-ylsulfonyl-4-piperazin-1-ylindole?
The canonical SMILES for 2-[1-(benzenesulfonyl)indol-4-yl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine;1-naphthalen-2-ylsulfonyl-4-piperazin-1-ylindole is O=S(=O)(c1ccc2ccccc2c1)n1ccc2c(N3CCNCC3)cccc21.O=S(=O)(c1ccccc1)n1ccc2c(N3CCN4CCCC4C3)cccc21.
What is the InChIKey of 2-[1-(benzenesulfonyl)indol-4-yl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine;1-naphthalen-2-ylsulfonyl-4-piperazin-1-ylindole?
The InChIKey is FGIXRWMIRYAUKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O2S.C21H23N3O2S/c26-28(27,19-9-8-17-4-1-2-5-18(17)16-19)25-13-10-20-21(6-3-7-22(20)25)24-14-11-23-12-15-24;25-27(26,18-7-2-1-3-8-18)24-13-11-19-20(9-4-10-21(19)24)23-15-14-22-12-5-6-17(22)16-23/h1-10,13,16,23H,11-12,14-15H2;1-4,7-11,13,17H,5-6,12,14-16H2.
What are the key properties of 2-[1-(benzenesulfonyl)indol-4-yl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine;1-naphthalen-2-ylsulfonyl-4-piperazin-1-ylindole?
2-[1-(benzenesulfonyl)indol-4-yl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine;1-naphthalen-2-ylsulfonyl-4-piperazin-1-ylindole has a molecular weight of 773.00 g/mol, XLogP of 6.60, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(benzenesulfonyl)indol-4-yl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine;1-naphthalen-2-ylsulfonyl-4-piperazin-1-ylindole is sourced from PubChem (CID 22015312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).