2-[1-[(3aR,8bS)-8b-[(3aS,8bS)-8b-[(3aS,8bS)-5-[(3aR,8bR)-3-methyl-1,2,3a,4-tetrahydropyrrolo[2,3-b]indol-8b-yl]-3-methyl-1,2,3a,4-tetrahydropyrrolo[2,3-b]indol-8b-yl]-3-methyl-1,2,3a,4-tetrahydropyrrolo[2,3-b]indol-7-yl]-3-methyl-1,2,3a,4-tetrahydropyrrolo[2,3-b]indol-5-yl]indol-3-yl]-N-methylethanamine

C55H62N10 — CID 162942895

IUPAC2-[1-[(3aR,8bS)-8b-[(3aS,8bS)-8b-[(3aS,8bS)-5-[(3aR,8bR)-3-methyl-1,2,3a,4-tetrahydropyrrolo[2,3-b]indol-8b-yl]-3-methyl-1,2,3a,4-tetrahydropyrrolo[2,3-b]indol-8b-yl]-3-methyl-1,2,3a,4-tetrahydropyrrolo[2,3-b]indol-7-yl]-3-methyl-1,2,3a,4-tetrahydropyrrolo[2,3-b]indol-5-yl]indol-3-yl]-N-methylethanamine
SMILESCNCCc1cn(-c2cccc3c2N[C@@H]2N(C)CC[C@]32c2ccc3c(c2)[C@]2([C@@]45CCN(C)[C@@H]4Nc4c([C@]67CCN(C)[C@H]6Nc6ccccc67)cccc45)CCN(C)[C@@H]2N3)c2ccccc12
InChIInChI=1S/C55H62N10/c1-56-27-22-34-33-65(44-18-9-6-12-36(34)44)45-19-11-15-39-47(45)60-48-52(39,23-28-61(48)2)35-20-21-43-41(32-35)55(26-31-63(4)50(55)58-43)54-25-30-64(5)51(54)59-46-38(14-10-16-40(46)54)53-24-29-62(3)49(53)57-42-17-8-7-13-37(42)53/h6-21,32-33,48-51,56-60H,22-31H2,1-5H3/t48-,49-,50+,51+,52+,53-,54-,55-/m1/s1
InChIKeyUYRNOVZHBHKIID-YSAXGPASSA-N
MW863.17 g/mol
LogP7.49
Rot. Bonds7

About 2-[1-[(3aR,8bS)-8b-[(3aS,8bS)-8b-[(3aS,8bS)-5-[(3aR,8bR)-3-methyl-1,2,3a,4-tetrahydropyrrolo[2,3-b]indol-8b-yl]-3-methyl-1,2,3a,4-tetrahydropyrrolo[2,3-b]indol-8b-yl]-3-methyl-1,2,3a,4-tetrahydropyrrolo[2,3-b]indol-7-yl]-3-methyl-1,2,3a,4-tetrahydropyrrolo[2,3-b]indol-5-yl]indol-3-yl]-N-methylethanamine

2-[1-[(3aR,8bS)-8b-[(3aS,8bS)-8b-[(3aS,8bS)-5-[(3aR,8bR)-3-methyl-1,2,3a,4-tetrahydropyrrolo[2,3-b]indol-8b-yl]-3-methyl-1,2,3a,4-tetrahydropyrrolo[2,3-b]indol-8b-yl]-3-methyl-1,2,3a,4-tetrahydropyrrolo[2,3-b]indol-7-yl]-3-methyl-1,2,3a,4-tetrahydropyrrolo[2,3-b]indol-5-yl]indol-3-yl]-N-methylethanamine (PubChem CID 162942895) has the molecular formula C55H62N10 and a molecular weight of 863.17 g/mol. Its IUPAC name is 2-[1-[(3aR,8bS)-8b-[(3aS,8bS)-8b-[(3aS,8bS)-5-[(3aR,8bR)-3-methyl-1,2,3a,4-tetrahydropyrrolo[2,3-b]indol-8b-yl]-3-methyl-1,2,3a,4-tetrahydropyrrolo[2,3-b]indol-8b-yl]-3-methyl-1,2,3a,4-tetrahydropyrrolo[2,3-b]indol-7-yl]-3-methyl-1,2,3a,4-tetrahydropyrrolo[2,3-b]indol-5-yl]indol-3-yl]-N-methylethanamine.

Molecular Properties

Compound Name2-[1-[(3aR,8bS)-8b-[(3aS,8bS)-8b-[(3aS,8bS)-5-[(3aR,8bR)-3-methyl-1,2,3a,4-tetrahydropyrrolo[2,3-b]indol-8b-yl]-3-methyl-1,2,3a,4-tetrahydropyrrolo[2,3-b]indol-8b-yl]-3-methyl-1,2,3a,4-tetrahydropyrrolo[2,3-b]indol-7-yl]-3-methyl-1,2,3a,4-tetrahydropyrrolo[2,3-b]indol-5-yl]indol-3-yl]-N-methylethanamine
PubChem CID162942895
Molecular FormulaC55H62N10
Molecular Weight863.17 g/mol
Exact Mass862.52
IUPAC Name2-[1-[(3aR,8bS)-8b-[(3aS,8bS)-8b-[(3aS,8bS)-5-[(3aR,8bR)-3-methyl-1,2,3a,4-tetrahydropyrrolo[2,3-b]indol-8b-yl]-3-methyl-1,2,3a,4-tetrahydropyrrolo[2,3-b]indol-8b-yl]-3-methyl-1,2,3a,4-tetrahydropyrrolo[2,3-b]indol-7-yl]-3-methyl-1,2,3a,4-tetrahydropyrrolo[2,3-b]indol-5-yl]indol-3-yl]-N-methylethanamine
SMILESCNCCc1cn(-c2cccc3c2N[C@@H]2N(C)CC[C@]32c2ccc3c(c2)[C@]2([C@@]45CCN(C)[C@@H]4Nc4c([C@]67CCN(C)[C@H]6Nc6ccccc67)cccc45)CCN(C)[C@@H]2N3)c2ccccc12
InChIInChI=1S/C55H62N10/c1-56-27-22-34-33-65(44-18-9-6-12-36(34)44)45-19-11-15-39-47(45)60-48-52(39,23-28-61(48)2)35-20-21-43-41(32-35)55(26-31-63(4)50(55)58-43)54-25-30-64(5)51(54)59-46-38(14-10-16-40(46)54)53-24-29-62(3)49(53)57-42-17-8-7-13-37(42)53/h6-21,32-33,48-51,56-60H,22-31H2,1-5H3/t48-,49-,50+,51+,52+,53-,54-,55-/m1/s1
InChIKeyUYRNOVZHBHKIID-YSAXGPASSA-N
XLogP7.49
TPSA78.04 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500863.17
LogP ≤ 57.49
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Analyze 2-[1-[(3aR,8bS)-8b-[(3aS,8bS)-8b-[(3aS,8bS)-5-[(3aR,8bR)-3-methyl-1,2,3a,4-tetrahydropyrrolo[2,3-b]indol-8b-yl]-3-methyl-1,2,3a,4-tetrahydropyrrolo[2,3-b]indol-8b-yl]-3-methyl-1,2,3a,4-tetrahydropyrrolo[2,3-b]indol-7-yl]-3-methyl-1,2,3a,4-tetrahydropyrrolo[2,3-b]indol-5-yl]indol-3-yl]-N-methylethanamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[(3aR,8bS)-8b-[(3aS,8bS)-8b-[(3aS,8bS)-5-[(3aR,8bR)-3-methyl-1,2,3a,4-tetrahydropyrrolo[2,3-b]indol-8b-yl]-3-methyl-1,2,3a,4-tetrahydropyrrolo[2,3-b]indol-8b-yl]-3-methyl-1,2,3a,4-tetrahydropyrrolo[2,3-b]indol-7-yl]-3-methyl-1,2,3a,4-tetrahydropyrrolo[2,3-b]indol-5-yl]indol-3-yl]-N-methylethanamine?
The IUPAC name of 2-[1-[(3aR,8bS)-8b-[(3aS,8bS)-8b-[(3aS,8bS)-5-[(3aR,8bR)-3-methyl-1,2,3a,4-tetrahydropyrrolo[2,3-b]indol-8b-yl]-3-methyl-1,2,3a,4-tetrahydropyrrolo[2,3-b]indol-8b-yl]-3-methyl-1,2,3a,4-tetrahydropyrrolo[2,3-b]indol-7-yl]-3-methyl-1,2,3a,4-tetrahydropyrrolo[2,3-b]indol-5-yl]indol-3-yl]-N-methylethanamine (CID 162942895) is 2-[1-[(3aR,8bS)-8b-[(3aS,8bS)-8b-[(3aS,8bS)-5-[(3aR,8bR)-3-methyl-1,2,3a,4-tetrahydropyrrolo[2,3-b]indol-8b-yl]-3-methyl-1,2,3a,4-tetrahydropyrrolo[2,3-b]indol-8b-yl]-3-methyl-1,2,3a,4-tetrahydropyrrolo[2,3-b]indol-7-yl]-3-methyl-1,2,3a,4-tetrahydropyrrolo[2,3-b]indol-5-yl]indol-3-yl]-N-methylethanamine.
What is the SMILES notation for 2-[1-[(3aR,8bS)-8b-[(3aS,8bS)-8b-[(3aS,8bS)-5-[(3aR,8bR)-3-methyl-1,2,3a,4-tetrahydropyrrolo[2,3-b]indol-8b-yl]-3-methyl-1,2,3a,4-tetrahydropyrrolo[2,3-b]indol-8b-yl]-3-methyl-1,2,3a,4-tetrahydropyrrolo[2,3-b]indol-7-yl]-3-methyl-1,2,3a,4-tetrahydropyrrolo[2,3-b]indol-5-yl]indol-3-yl]-N-methylethanamine?
The canonical SMILES for 2-[1-[(3aR,8bS)-8b-[(3aS,8bS)-8b-[(3aS,8bS)-5-[(3aR,8bR)-3-methyl-1,2,3a,4-tetrahydropyrrolo[2,3-b]indol-8b-yl]-3-methyl-1,2,3a,4-tetrahydropyrrolo[2,3-b]indol-8b-yl]-3-methyl-1,2,3a,4-tetrahydropyrrolo[2,3-b]indol-7-yl]-3-methyl-1,2,3a,4-tetrahydropyrrolo[2,3-b]indol-5-yl]indol-3-yl]-N-methylethanamine is CNCCc1cn(-c2cccc3c2N[C@@H]2N(C)CC[C@]32c2ccc3c(c2)[C@]2([C@@]45CCN(C)[C@@H]4Nc4c([C@]67CCN(C)[C@H]6Nc6ccccc67)cccc45)CCN(C)[C@@H]2N3)c2ccccc12.
What is the InChIKey of 2-[1-[(3aR,8bS)-8b-[(3aS,8bS)-8b-[(3aS,8bS)-5-[(3aR,8bR)-3-methyl-1,2,3a,4-tetrahydropyrrolo[2,3-b]indol-8b-yl]-3-methyl-1,2,3a,4-tetrahydropyrrolo[2,3-b]indol-8b-yl]-3-methyl-1,2,3a,4-tetrahydropyrrolo[2,3-b]indol-7-yl]-3-methyl-1,2,3a,4-tetrahydropyrrolo[2,3-b]indol-5-yl]indol-3-yl]-N-methylethanamine?
The InChIKey is UYRNOVZHBHKIID-YSAXGPASSA-N. The full InChI is InChI=1S/C55H62N10/c1-56-27-22-34-33-65(44-18-9-6-12-36(34)44)45-19-11-15-39-47(45)60-48-52(39,23-28-61(48)2)35-20-21-43-41(32-35)55(26-31-63(4)50(55)58-43)54-25-30-64(5)51(54)59-46-38(14-10-16-40(46)54)53-24-29-62(3)49(53)57-42-17-8-7-13-37(42)53/h6-21,32-33,48-51,56-60H,22-31H2,1-5H3/t48-,49-,50+,51+,52+,53-,54-,55-/m1/s1.
What are the key properties of 2-[1-[(3aR,8bS)-8b-[(3aS,8bS)-8b-[(3aS,8bS)-5-[(3aR,8bR)-3-methyl-1,2,3a,4-tetrahydropyrrolo[2,3-b]indol-8b-yl]-3-methyl-1,2,3a,4-tetrahydropyrrolo[2,3-b]indol-8b-yl]-3-methyl-1,2,3a,4-tetrahydropyrrolo[2,3-b]indol-7-yl]-3-methyl-1,2,3a,4-tetrahydropyrrolo[2,3-b]indol-5-yl]indol-3-yl]-N-methylethanamine?
2-[1-[(3aR,8bS)-8b-[(3aS,8bS)-8b-[(3aS,8bS)-5-[(3aR,8bR)-3-methyl-1,2,3a,4-tetrahydropyrrolo[2,3-b]indol-8b-yl]-3-methyl-1,2,3a,4-tetrahydropyrrolo[2,3-b]indol-8b-yl]-3-methyl-1,2,3a,4-tetrahydropyrrolo[2,3-b]indol-7-yl]-3-methyl-1,2,3a,4-tetrahydropyrrolo[2,3-b]indol-5-yl]indol-3-yl]-N-methylethanamine has a molecular weight of 863.17 g/mol, XLogP of 7.49, 7 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(3aR,8bS)-8b-[(3aS,8bS)-8b-[(3aS,8bS)-5-[(3aR,8bR)-3-methyl-1,2,3a,4-tetrahydropyrrolo[2,3-b]indol-8b-yl]-3-methyl-1,2,3a,4-tetrahydropyrrolo[2,3-b]indol-8b-yl]-3-methyl-1,2,3a,4-tetrahydropyrrolo[2,3-b]indol-7-yl]-3-methyl-1,2,3a,4-tetrahydropyrrolo[2,3-b]indol-5-yl]indol-3-yl]-N-methylethanamine is sourced from PubChem (CID 162942895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).