1-(benzenesulfonyl)-3-[[(2S,5R)-3,6-diethoxy-5-propan-2-yl-2,5-dihydropyrazin-2-yl]methyl]-5-methoxyindole

C27H33N3O5S — CID 10505908

IUPAC1-(benzenesulfonyl)-3-[[(2S,5R)-3,6-diethoxy-5-propan-2-yl-2,5-dihydropyrazin-2-yl]methyl]-5-methoxyindole
SMILESCCOC1=N[C@H](C(C)C)C(OCC)=N[C@H]1Cc1cn(S(=O)(=O)c2ccccc2)c2ccc(OC)cc12
InChIInChI=1S/C27H33N3O5S/c1-6-34-26-23(28-27(35-7-2)25(29-26)18(3)4)15-19-17-30(24-14-13-20(33-5)16-22(19)24)36(31,32)21-11-9-8-10-12-21/h8-14,16-18,23,25H,6-7,15H2,1-5H3/t23-,25+/m0/s1
InChIKeyYBPWIFJPMUBMCU-UKILVPOCSA-N
MW511.64 g/mol
LogP4.71
Rot. Bonds8

About 1-(benzenesulfonyl)-3-[[(2S,5R)-3,6-diethoxy-5-propan-2-yl-2,5-dihydropyrazin-2-yl]methyl]-5-methoxyindole

1-(benzenesulfonyl)-3-[[(2S,5R)-3,6-diethoxy-5-propan-2-yl-2,5-dihydropyrazin-2-yl]methyl]-5-methoxyindole (PubChem CID 10505908) has the molecular formula C27H33N3O5S and a molecular weight of 511.64 g/mol. Its IUPAC name is 1-(benzenesulfonyl)-3-[[(2S,5R)-3,6-diethoxy-5-propan-2-yl-2,5-dihydropyrazin-2-yl]methyl]-5-methoxyindole.

Molecular Properties

Compound Name1-(benzenesulfonyl)-3-[[(2S,5R)-3,6-diethoxy-5-propan-2-yl-2,5-dihydropyrazin-2-yl]methyl]-5-methoxyindole
PubChem CID10505908
Molecular FormulaC27H33N3O5S
Molecular Weight511.64 g/mol
Exact Mass511.21
IUPAC Name1-(benzenesulfonyl)-3-[[(2S,5R)-3,6-diethoxy-5-propan-2-yl-2,5-dihydropyrazin-2-yl]methyl]-5-methoxyindole
SMILESCCOC1=N[C@H](C(C)C)C(OCC)=N[C@H]1Cc1cn(S(=O)(=O)c2ccccc2)c2ccc(OC)cc12
InChIInChI=1S/C27H33N3O5S/c1-6-34-26-23(28-27(35-7-2)25(29-26)18(3)4)15-19-17-30(24-14-13-20(33-5)16-22(19)24)36(31,32)21-11-9-8-10-12-21/h8-14,16-18,23,25H,6-7,15H2,1-5H3/t23-,25+/m0/s1
InChIKeyYBPWIFJPMUBMCU-UKILVPOCSA-N
XLogP4.71
TPSA91.48 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.64
LogP ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

1-(benzenesulfonyl)-3-[[(2S,5R)-3,6-dimethoxy-5-propan-2-yl-2,5-dihydropyrazin-2-yl]methyl]indole
CID 59172300
2-[1-(benzenesulfonyl)-5-methoxyindol-3-yl]ethanol
CID 21258558
2-[1-(benzenesulfonyl)-5-methoxyindol-3-yl]-N,N-dimethylethanamine;hydrochloride
CID 21258551
3-[1-(4-ethoxyphenyl)sulfonyl-5-methoxyindol-3-yl]propanoic acid
CID 71213005
bis[2-[1-(benzenesulfonyl)-5-methoxyindol-3-yl]-1-(dimethylamino)ethyl] oxalate
CID 118703867
3-[1-(benzenesulfonyl)-5-ethoxyindol-3-yl]propanoic acid
CID 18449977
1-(benzenesulfonyl)-5-methoxy-3-[(4-methylpiperazin-1-yl)methyl]indole
CID 10023874
3-(chloromethyl)-5-methoxy-1-(4-propan-2-ylphenyl)sulfonylindole
CID 69192857
1-[1-(benzenesulfonyl)-5-methoxyindol-3-yl]sulfanyl-N,N-dimethylethanamine
CID 69407357
3-[5-methoxy-1-(3-phenoxyphenyl)sulfonylindol-3-yl]propanal
CID 89073080
3-[5-ethoxy-1-(4-phenoxyphenyl)sulfonylindol-3-yl]propanoic acid
CID 18449973
5-ethoxy-3-ethyl-1-(4-methylphenyl)sulfonylindole
CID 143660405

Frequently Asked Questions

What is the IUPAC name of 1-(benzenesulfonyl)-3-[[(2S,5R)-3,6-diethoxy-5-propan-2-yl-2,5-dihydropyrazin-2-yl]methyl]-5-methoxyindole?
The IUPAC name of 1-(benzenesulfonyl)-3-[[(2S,5R)-3,6-diethoxy-5-propan-2-yl-2,5-dihydropyrazin-2-yl]methyl]-5-methoxyindole (CID 10505908) is 1-(benzenesulfonyl)-3-[[(2S,5R)-3,6-diethoxy-5-propan-2-yl-2,5-dihydropyrazin-2-yl]methyl]-5-methoxyindole.
What is the SMILES notation for 1-(benzenesulfonyl)-3-[[(2S,5R)-3,6-diethoxy-5-propan-2-yl-2,5-dihydropyrazin-2-yl]methyl]-5-methoxyindole?
The canonical SMILES for 1-(benzenesulfonyl)-3-[[(2S,5R)-3,6-diethoxy-5-propan-2-yl-2,5-dihydropyrazin-2-yl]methyl]-5-methoxyindole is CCOC1=N[C@H](C(C)C)C(OCC)=N[C@H]1Cc1cn(S(=O)(=O)c2ccccc2)c2ccc(OC)cc12.
What is the InChIKey of 1-(benzenesulfonyl)-3-[[(2S,5R)-3,6-diethoxy-5-propan-2-yl-2,5-dihydropyrazin-2-yl]methyl]-5-methoxyindole?
The InChIKey is YBPWIFJPMUBMCU-UKILVPOCSA-N. The full InChI is InChI=1S/C27H33N3O5S/c1-6-34-26-23(28-27(35-7-2)25(29-26)18(3)4)15-19-17-30(24-14-13-20(33-5)16-22(19)24)36(31,32)21-11-9-8-10-12-21/h8-14,16-18,23,25H,6-7,15H2,1-5H3/t23-,25+/m0/s1.
What are the key properties of 1-(benzenesulfonyl)-3-[[(2S,5R)-3,6-diethoxy-5-propan-2-yl-2,5-dihydropyrazin-2-yl]methyl]-5-methoxyindole?
1-(benzenesulfonyl)-3-[[(2S,5R)-3,6-diethoxy-5-propan-2-yl-2,5-dihydropyrazin-2-yl]methyl]-5-methoxyindole has a molecular weight of 511.64 g/mol, XLogP of 4.71, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(benzenesulfonyl)-3-[[(2S,5R)-3,6-diethoxy-5-propan-2-yl-2,5-dihydropyrazin-2-yl]methyl]-5-methoxyindole is sourced from PubChem (CID 10505908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).