5-[2-(benzenesulfonyl)ethenyl]-1-[2-(benzenesulfonyl)-1-[3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-1H-indol-5-yl]ethyl]-3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]indole

C44H48N4O4S2 — CID 91142441

IUPAC5-[2-(benzenesulfonyl)ethenyl]-1-[2-(benzenesulfonyl)-1-[3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-1H-indol-5-yl]ethyl]-3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]indole
SMILESCN1CCC[C@@H]1Cc1c[nH]c2ccc(C(CS(=O)(=O)c3ccccc3)n3cc(C[C@H]4CCCN4C)c4cc(C=CS(=O)(=O)c5ccccc5)ccc43)cc12
InChIInChI=1S/C44H48N4O4S2/c1-46-22-9-11-36(46)26-34-29-45-42-19-18-33(28-40(34)42)44(31-54(51,52)39-15-7-4-8-16-39)48-30-35(27-37-12-10-23-47(37)2)41-25-32(17-20-43(41)48)21-24-53(49,50)38-13-5-3-6-14-38/h3-8,13-21,24-25,28-30,36-37,44-45H,9-12,22-23,26-27,31H2,1-2H3/t36-,37-,44?/m1/s1
InChIKeyQXOYOMFGGCWSJP-DNFVZCSMSA-N
MW761.03 g/mol
LogP7.90
Rot. Bonds12

About 5-[2-(benzenesulfonyl)ethenyl]-1-[2-(benzenesulfonyl)-1-[3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-1H-indol-5-yl]ethyl]-3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]indole

5-[2-(benzenesulfonyl)ethenyl]-1-[2-(benzenesulfonyl)-1-[3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-1H-indol-5-yl]ethyl]-3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]indole (PubChem CID 91142441) has the molecular formula C44H48N4O4S2 and a molecular weight of 761.03 g/mol. Its IUPAC name is 5-[2-(benzenesulfonyl)ethenyl]-1-[2-(benzenesulfonyl)-1-[3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-1H-indol-5-yl]ethyl]-3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]indole.

Molecular Properties

Compound Name5-[2-(benzenesulfonyl)ethenyl]-1-[2-(benzenesulfonyl)-1-[3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-1H-indol-5-yl]ethyl]-3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]indole
PubChem CID91142441
Molecular FormulaC44H48N4O4S2
Molecular Weight761.03 g/mol
Exact Mass760.31
IUPAC Name5-[2-(benzenesulfonyl)ethenyl]-1-[2-(benzenesulfonyl)-1-[3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-1H-indol-5-yl]ethyl]-3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]indole
SMILESCN1CCC[C@@H]1Cc1c[nH]c2ccc(C(CS(=O)(=O)c3ccccc3)n3cc(C[C@H]4CCCN4C)c4cc(C=CS(=O)(=O)c5ccccc5)ccc43)cc12
InChIInChI=1S/C44H48N4O4S2/c1-46-22-9-11-36(46)26-34-29-45-42-19-18-33(28-40(34)42)44(31-54(51,52)39-15-7-4-8-16-39)48-30-35(27-37-12-10-23-47(37)2)41-25-32(17-20-43(41)48)21-24-53(49,50)38-13-5-3-6-14-38/h3-8,13-21,24-25,28-30,36-37,44-45H,9-12,22-23,26-27,31H2,1-2H3/t36-,37-,44?/m1/s1
InChIKeyQXOYOMFGGCWSJP-DNFVZCSMSA-N
XLogP7.90
TPSA95.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500761.03
LogP ≤ 57.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 5-[2-(benzenesulfonyl)ethenyl]-1-[2-(benzenesulfonyl)-1-[3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-1H-indol-5-yl]ethyl]-3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]indole with MolForge

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Related Compounds

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Eletriptan Hydrobromide
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CID 52914691
5-(1H-indol-3-ylsulfonyl)-9-methyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene
CID 57394333
5-[2-(benzenesulfonyl)ethyl]-3-[(1-methylpyrrolidin-2-yl)methyl]-1H-indole
CID 156850
4-[2-[2,2-bis(1H-indol-3-yl)ethyl]phenyl]-1,4-thiazinane 1,1-dioxide
CID 235012
C-[3-(2-Dimethylamino-ethyl)-1H-indol-5-yl]-N-[4-({[3-(2-dimethylamino-ethyl)-1H-indol-5-ylmethanesulfonyl]-methyl-amino}-methyl)-benzyl]-N-methyl-methanesulfonamide
CID 9832057
3-((R)-1-Methyl-pyrrolidin-2-ylmethyl)-5-[1-(toluene-4-sulfonyl)-1,2,3,6-tetrahydro-pyridin-4-yl]-1H-indole
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C-(3-{2-[(S)-3-(Benzylamino-methyl)-pyrrolidin-1-yl]-ethyl}-1H-indol-5-yl)-N-methyl-methanesulfonamide
CID 9867902
3-[2-(2,5-Dimethyl-pyrrolidin-1-yl)-ethyl]-5-thiophen-2-yl-1H-indole
CID 10403999
15-ethyl-5-(1H-indol-5-ylsulfonyl)-9-methyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene
CID 58258757
5-[(7-fluoro-1H-indol-5-yl)sulfonyl]-9-methyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene
CID 58258771

Frequently Asked Questions

What is the IUPAC name of 5-[2-(benzenesulfonyl)ethenyl]-1-[2-(benzenesulfonyl)-1-[3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-1H-indol-5-yl]ethyl]-3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]indole?
The IUPAC name of 5-[2-(benzenesulfonyl)ethenyl]-1-[2-(benzenesulfonyl)-1-[3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-1H-indol-5-yl]ethyl]-3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]indole (CID 91142441) is 5-[2-(benzenesulfonyl)ethenyl]-1-[2-(benzenesulfonyl)-1-[3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-1H-indol-5-yl]ethyl]-3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]indole.
What is the SMILES notation for 5-[2-(benzenesulfonyl)ethenyl]-1-[2-(benzenesulfonyl)-1-[3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-1H-indol-5-yl]ethyl]-3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]indole?
The canonical SMILES for 5-[2-(benzenesulfonyl)ethenyl]-1-[2-(benzenesulfonyl)-1-[3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-1H-indol-5-yl]ethyl]-3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]indole is CN1CCC[C@@H]1Cc1c[nH]c2ccc(C(CS(=O)(=O)c3ccccc3)n3cc(C[C@H]4CCCN4C)c4cc(C=CS(=O)(=O)c5ccccc5)ccc43)cc12.
What is the InChIKey of 5-[2-(benzenesulfonyl)ethenyl]-1-[2-(benzenesulfonyl)-1-[3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-1H-indol-5-yl]ethyl]-3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]indole?
The InChIKey is QXOYOMFGGCWSJP-DNFVZCSMSA-N. The full InChI is InChI=1S/C44H48N4O4S2/c1-46-22-9-11-36(46)26-34-29-45-42-19-18-33(28-40(34)42)44(31-54(51,52)39-15-7-4-8-16-39)48-30-35(27-37-12-10-23-47(37)2)41-25-32(17-20-43(41)48)21-24-53(49,50)38-13-5-3-6-14-38/h3-8,13-21,24-25,28-30,36-37,44-45H,9-12,22-23,26-27,31H2,1-2H3/t36-,37-,44?/m1/s1.
What are the key properties of 5-[2-(benzenesulfonyl)ethenyl]-1-[2-(benzenesulfonyl)-1-[3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-1H-indol-5-yl]ethyl]-3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]indole?
5-[2-(benzenesulfonyl)ethenyl]-1-[2-(benzenesulfonyl)-1-[3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-1H-indol-5-yl]ethyl]-3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]indole has a molecular weight of 761.03 g/mol, XLogP of 7.90, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(benzenesulfonyl)ethenyl]-1-[2-(benzenesulfonyl)-1-[3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-1H-indol-5-yl]ethyl]-3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]indole is sourced from PubChem (CID 91142441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).