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

C15H21N3O2 — CID 22842113

IUPAC[(3aS,8bR)-3,4,8b-trimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-8-yl] N-methylcarbamate
SMILESCNC(=O)Oc1cccc2c1[C@@]1(C)CCN(C)[C@H]1N2C
InChIInChI=1S/C15H21N3O2/c1-15-8-9-17(3)13(15)18(4)10-6-5-7-11(12(10)15)20-14(19)16-2/h5-7,13H,8-9H2,1-4H3,(H,16,19)/t13-,15+/m0/s1
InChIKeyBARRPWOKSKLLAT-DZGCQCFKSA-N
MW275.35 g/mol
LogP1.77
Rot. Bonds1

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

[(3aS,8bR)-3,4,8b-trimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-8-yl] N-methylcarbamate (PubChem CID 22842113) has the molecular formula C15H21N3O2 and a molecular weight of 275.35 g/mol. Its IUPAC name is [(3aS,8bR)-3,4,8b-trimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-8-yl] N-methylcarbamate.

Molecular Properties

Compound Name[(3aS,8bR)-3,4,8b-trimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-8-yl] N-methylcarbamate
PubChem CID22842113
Molecular FormulaC15H21N3O2
Molecular Weight275.35 g/mol
Exact Mass275.16
IUPAC Name[(3aS,8bR)-3,4,8b-trimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-8-yl] N-methylcarbamate
SMILESCNC(=O)Oc1cccc2c1[C@@]1(C)CCN(C)[C@H]1N2C
InChIInChI=1S/C15H21N3O2/c1-15-8-9-17(3)13(15)18(4)10-6-5-7-11(12(10)15)20-14(19)16-2/h5-7,13H,8-9H2,1-4H3,(H,16,19)/t13-,15+/m0/s1
InChIKeyBARRPWOKSKLLAT-DZGCQCFKSA-N
XLogP1.77
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.35
LogP ≤ 51.77
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
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
(3aS)-1,3a,8-trimethyl-1H,2H,3H,3aH,8H,8aH-pyrrolo[2,3-b]indol-5-yl N-[4-(propan-2-yl)phenyl]carbamate
CID 9864626
Pyrrolo[2,3-b]indol-5-ol, 1,2,3,3a,8,8a-hexahydro-1,3a,8-trimethyl-, 5-(N-phenylcarbamate), (3aS,8aR)-, (2R,3R)-2,3-dihydroxybutanedioate (1:1);Pyrrolo[2,3-b]indol-5-ol, 1,2,3,3a,8,8a-hexahydro-1,3a,8-trimethyl-, 5-(N-phenylcarbamate), (3aS,8aR)-, (2R,3R)-2,3-dihydroxybutanedioate (1:1)
CID 9905831

Frequently Asked Questions

What is the IUPAC name of [(3aS,8bR)-3,4,8b-trimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-8-yl] N-methylcarbamate?
The IUPAC name of [(3aS,8bR)-3,4,8b-trimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-8-yl] N-methylcarbamate (CID 22842113) is [(3aS,8bR)-3,4,8b-trimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-8-yl] N-methylcarbamate.
What is the SMILES notation for [(3aS,8bR)-3,4,8b-trimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-8-yl] N-methylcarbamate?
The canonical SMILES for [(3aS,8bR)-3,4,8b-trimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-8-yl] N-methylcarbamate is CNC(=O)Oc1cccc2c1[C@@]1(C)CCN(C)[C@H]1N2C.
What is the InChIKey of [(3aS,8bR)-3,4,8b-trimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-8-yl] N-methylcarbamate?
The InChIKey is BARRPWOKSKLLAT-DZGCQCFKSA-N. The full InChI is InChI=1S/C15H21N3O2/c1-15-8-9-17(3)13(15)18(4)10-6-5-7-11(12(10)15)20-14(19)16-2/h5-7,13H,8-9H2,1-4H3,(H,16,19)/t13-,15+/m0/s1.
What are the key properties of [(3aS,8bR)-3,4,8b-trimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-8-yl] N-methylcarbamate?
[(3aS,8bR)-3,4,8b-trimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-8-yl] N-methylcarbamate has a molecular weight of 275.35 g/mol, XLogP of 1.77, 1 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-8-yl] N-methylcarbamate is sourced from PubChem (CID 22842113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).