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

C43H42N6O4S2 — CID 68997249

IUPAC2-[1-(benzenesulfonyl)indol-4-yl]-1-(2-naphthalen-2-ylsulfonyl-4-piperazin-1-ylindol-1-yl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
SMILESO=S(=O)(c1ccc2ccccc2c1)c1cc2c(N3CCNCC3)cccc2n1C1C2CCCN2CCN1c1cccc2c1ccn2S(=O)(=O)c1ccccc1
InChIInChI=1S/C43H42N6O4S2/c50-54(51,34-19-18-31-9-4-5-10-32(31)29-34)42-30-36-37(46-25-21-44-22-26-46)13-6-16-40(36)49(42)43-41-17-8-23-45(41)27-28-47(43)38-14-7-15-39-35(38)20-24-48(39)55(52,53)33-11-2-1-3-12-33/h1-7,9-16,18-20,24,29-30,41,43-44H,8,17,21-23,25-28H2
InChIKeyMEBKGPXADMALKK-UHFFFAOYSA-N
MW770.98 g/mol
LogP6.71
Rot. Bonds7

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

2-[1-(benzenesulfonyl)indol-4-yl]-1-(2-naphthalen-2-ylsulfonyl-4-piperazin-1-ylindol-1-yl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine (PubChem CID 68997249) has the molecular formula C43H42N6O4S2 and a molecular weight of 770.98 g/mol. Its IUPAC name is 2-[1-(benzenesulfonyl)indol-4-yl]-1-(2-naphthalen-2-ylsulfonyl-4-piperazin-1-ylindol-1-yl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine.

Molecular Properties

Compound Name2-[1-(benzenesulfonyl)indol-4-yl]-1-(2-naphthalen-2-ylsulfonyl-4-piperazin-1-ylindol-1-yl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
PubChem CID68997249
Molecular FormulaC43H42N6O4S2
Molecular Weight770.98 g/mol
Exact Mass770.27
IUPAC Name2-[1-(benzenesulfonyl)indol-4-yl]-1-(2-naphthalen-2-ylsulfonyl-4-piperazin-1-ylindol-1-yl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
SMILESO=S(=O)(c1ccc2ccccc2c1)c1cc2c(N3CCNCC3)cccc2n1C1C2CCCN2CCN1c1cccc2c1ccn2S(=O)(=O)c1ccccc1
InChIInChI=1S/C43H42N6O4S2/c50-54(51,34-19-18-31-9-4-5-10-32(31)29-34)42-30-36-37(46-25-21-44-22-26-46)13-6-16-40(36)49(42)43-41-17-8-23-45(41)27-28-47(43)38-14-7-15-39-35(38)20-24-48(39)55(52,53)33-11-2-1-3-12-33/h1-7,9-16,18-20,24,29-30,41,43-44H,8,17,21-23,25-28H2
InChIKeyMEBKGPXADMALKK-UHFFFAOYSA-N
XLogP6.71
TPSA99.89 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500770.98
LogP ≤ 56.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[1-(benzenesulfonyl)indol-4-yl]-1-(2-naphthalen-2-ylsulfonyl-4-piperazin-1-ylindol-1-yl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine?
The IUPAC name of 2-[1-(benzenesulfonyl)indol-4-yl]-1-(2-naphthalen-2-ylsulfonyl-4-piperazin-1-ylindol-1-yl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine (CID 68997249) is 2-[1-(benzenesulfonyl)indol-4-yl]-1-(2-naphthalen-2-ylsulfonyl-4-piperazin-1-ylindol-1-yl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine.
What is the SMILES notation for 2-[1-(benzenesulfonyl)indol-4-yl]-1-(2-naphthalen-2-ylsulfonyl-4-piperazin-1-ylindol-1-yl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine?
The canonical SMILES for 2-[1-(benzenesulfonyl)indol-4-yl]-1-(2-naphthalen-2-ylsulfonyl-4-piperazin-1-ylindol-1-yl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine is O=S(=O)(c1ccc2ccccc2c1)c1cc2c(N3CCNCC3)cccc2n1C1C2CCCN2CCN1c1cccc2c1ccn2S(=O)(=O)c1ccccc1.
What is the InChIKey of 2-[1-(benzenesulfonyl)indol-4-yl]-1-(2-naphthalen-2-ylsulfonyl-4-piperazin-1-ylindol-1-yl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine?
The InChIKey is MEBKGPXADMALKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H42N6O4S2/c50-54(51,34-19-18-31-9-4-5-10-32(31)29-34)42-30-36-37(46-25-21-44-22-26-46)13-6-16-40(36)49(42)43-41-17-8-23-45(41)27-28-47(43)38-14-7-15-39-35(38)20-24-48(39)55(52,53)33-11-2-1-3-12-33/h1-7,9-16,18-20,24,29-30,41,43-44H,8,17,21-23,25-28H2.
What are the key properties of 2-[1-(benzenesulfonyl)indol-4-yl]-1-(2-naphthalen-2-ylsulfonyl-4-piperazin-1-ylindol-1-yl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine?
2-[1-(benzenesulfonyl)indol-4-yl]-1-(2-naphthalen-2-ylsulfonyl-4-piperazin-1-ylindol-1-yl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine has a molecular weight of 770.98 g/mol, XLogP of 6.71, 7 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]-1-(2-naphthalen-2-ylsulfonyl-4-piperazin-1-ylindol-1-yl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine is sourced from PubChem (CID 68997249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).