[(3aS,8bR)-3,4,8b-trimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-6-yl] N-benzylcarbamate

C21H25N3O2 — CID 22842125

IUPAC[(3aS,8bR)-3,4,8b-trimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-6-yl] N-benzylcarbamate
SMILESCN1CC[C@]2(C)c3ccc(OC(=O)NCc4ccccc4)cc3N(C)[C@H]12
InChIInChI=1S/C21H25N3O2/c1-21-11-12-23(2)19(21)24(3)18-13-16(9-10-17(18)21)26-20(25)22-14-15-7-5-4-6-8-15/h4-10,13,19H,11-12,14H2,1-3H3,(H,22,25)/t19-,21+/m0/s1
InChIKeyZFKQMNIZOTVEKT-PZJWPPBQSA-N
MW351.45 g/mol
LogP3.34
Rot. Bonds3

About [(3aS,8bR)-3,4,8b-trimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-6-yl] N-benzylcarbamate

[(3aS,8bR)-3,4,8b-trimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-6-yl] N-benzylcarbamate (PubChem CID 22842125) has the molecular formula C21H25N3O2 and a molecular weight of 351.45 g/mol. Its IUPAC name is [(3aS,8bR)-3,4,8b-trimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-6-yl] N-benzylcarbamate.

Molecular Properties

Compound Name[(3aS,8bR)-3,4,8b-trimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-6-yl] N-benzylcarbamate
PubChem CID22842125
Molecular FormulaC21H25N3O2
Molecular Weight351.45 g/mol
Exact Mass351.19
IUPAC Name[(3aS,8bR)-3,4,8b-trimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-6-yl] N-benzylcarbamate
SMILESCN1CC[C@]2(C)c3ccc(OC(=O)NCc4ccccc4)cc3N(C)[C@H]12
InChIInChI=1S/C21H25N3O2/c1-21-11-12-23(2)19(21)24(3)18-13-16(9-10-17(18)21)26-20(25)22-14-15-7-5-4-6-8-15/h4-10,13,19H,11-12,14H2,1-3H3,(H,22,25)/t19-,21+/m0/s1
InChIKeyZFKQMNIZOTVEKT-PZJWPPBQSA-N
XLogP3.34
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.45
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

Physostigmine
CID 5983
(-)-Phenserine
CID 192706
Eptastigmine
CID 65872
(3,4,8B-Trimethyl-2,3A-Dihydro-1H-Pyrrolo(2,3-B)Indol-7-Yl) N-Methylcarbamate
CID 4811
Quilostigmine
CID 132228
N-methylcarbamic acid [(8bS)-3,4,8b-trimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-7-yl] ester
CID 11403114
Buntanetap
CID 11249342
(-)-N1,N8-bisbenzylnorphysostigmine
CID 10764956
(-)-N1,N8-bisnorphenserine
CID 11722860
N1,N8-Bisnorcymserine
CID 10360601
(-)-N1,N8-bisnorphysostigmine
CID 11776726
Phenethylcymserine
CID 9804733

Frequently Asked Questions

What is the IUPAC name of [(3aS,8bR)-3,4,8b-trimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-6-yl] N-benzylcarbamate?
The IUPAC name of [(3aS,8bR)-3,4,8b-trimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-6-yl] N-benzylcarbamate (CID 22842125) is [(3aS,8bR)-3,4,8b-trimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-6-yl] N-benzylcarbamate.
What is the SMILES notation for [(3aS,8bR)-3,4,8b-trimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-6-yl] N-benzylcarbamate?
The canonical SMILES for [(3aS,8bR)-3,4,8b-trimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-6-yl] N-benzylcarbamate is CN1CC[C@]2(C)c3ccc(OC(=O)NCc4ccccc4)cc3N(C)[C@H]12.
What is the InChIKey of [(3aS,8bR)-3,4,8b-trimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-6-yl] N-benzylcarbamate?
The InChIKey is ZFKQMNIZOTVEKT-PZJWPPBQSA-N. The full InChI is InChI=1S/C21H25N3O2/c1-21-11-12-23(2)19(21)24(3)18-13-16(9-10-17(18)21)26-20(25)22-14-15-7-5-4-6-8-15/h4-10,13,19H,11-12,14H2,1-3H3,(H,22,25)/t19-,21+/m0/s1.
What are the key properties of [(3aS,8bR)-3,4,8b-trimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-6-yl] N-benzylcarbamate?
[(3aS,8bR)-3,4,8b-trimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-6-yl] N-benzylcarbamate has a molecular weight of 351.45 g/mol, XLogP of 3.34, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,8bR)-3,4,8b-trimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-6-yl] N-benzylcarbamate is sourced from PubChem (CID 22842125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).