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

C20H22ClN3O2 — CID 22842124

IUPAC[(3aS,8bR)-3,4,8b-trimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-6-yl] N-(3-chlorophenyl)carbamate
SMILESCN1CC[C@]2(C)c3ccc(OC(=O)Nc4cccc(Cl)c4)cc3N(C)[C@H]12
InChIInChI=1S/C20H22ClN3O2/c1-20-9-10-23(2)18(20)24(3)17-12-15(7-8-16(17)20)26-19(25)22-14-6-4-5-13(21)11-14/h4-8,11-12,18H,9-10H2,1-3H3,(H,22,25)/t18-,20+/m0/s1
InChIKeyTUMAIPSTPDAVHS-AZUAARDMSA-N
MW371.87 g/mol
LogP4.32
Rot. Bonds2

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

[(3aS,8bR)-3,4,8b-trimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-6-yl] N-(3-chlorophenyl)carbamate (PubChem CID 22842124) has the molecular formula C20H22ClN3O2 and a molecular weight of 371.87 g/mol. Its IUPAC name is [(3aS,8bR)-3,4,8b-trimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-6-yl] N-(3-chlorophenyl)carbamate.

Molecular Properties

Compound Name[(3aS,8bR)-3,4,8b-trimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-6-yl] N-(3-chlorophenyl)carbamate
PubChem CID22842124
Molecular FormulaC20H22ClN3O2
Molecular Weight371.87 g/mol
Exact Mass371.14
IUPAC Name[(3aS,8bR)-3,4,8b-trimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-6-yl] N-(3-chlorophenyl)carbamate
SMILESCN1CC[C@]2(C)c3ccc(OC(=O)Nc4cccc(Cl)c4)cc3N(C)[C@H]12
InChIInChI=1S/C20H22ClN3O2/c1-20-9-10-23(2)18(20)24(3)17-12-15(7-8-16(17)20)26-19(25)22-14-6-4-5-13(21)11-14/h4-8,11-12,18H,9-10H2,1-3H3,(H,22,25)/t18-,20+/m0/s1
InChIKeyTUMAIPSTPDAVHS-AZUAARDMSA-N
XLogP4.32
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.87
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [(3aS,8bR)-3,4,8b-trimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-6-yl] N-(3-chlorophenyl)carbamate with MolForge

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Related Compounds

(-)-Phenserine
CID 192706
Buntanetap
CID 11249342
(-)-N1,N8-bisnorphenserine
CID 11722860
(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
Physostigmine Carbamate 17a
CID 9906452
(-)-Cymserine
CID 9907847
Tolserine
CID 9928397
Ethylphenserine
CID 9976105
(-)-N8-norphenserine
CID 10245631
(+)-N1,N8-bisnorphenserine
CID 10757271
(-)-N1-norphenserine
CID 11461464

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-(3-chlorophenyl)carbamate?
The IUPAC name of [(3aS,8bR)-3,4,8b-trimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-6-yl] N-(3-chlorophenyl)carbamate (CID 22842124) is [(3aS,8bR)-3,4,8b-trimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-6-yl] N-(3-chlorophenyl)carbamate.
What is the SMILES notation for [(3aS,8bR)-3,4,8b-trimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-6-yl] N-(3-chlorophenyl)carbamate?
The canonical SMILES for [(3aS,8bR)-3,4,8b-trimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-6-yl] N-(3-chlorophenyl)carbamate is CN1CC[C@]2(C)c3ccc(OC(=O)Nc4cccc(Cl)c4)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-(3-chlorophenyl)carbamate?
The InChIKey is TUMAIPSTPDAVHS-AZUAARDMSA-N. The full InChI is InChI=1S/C20H22ClN3O2/c1-20-9-10-23(2)18(20)24(3)17-12-15(7-8-16(17)20)26-19(25)22-14-6-4-5-13(21)11-14/h4-8,11-12,18H,9-10H2,1-3H3,(H,22,25)/t18-,20+/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-(3-chlorophenyl)carbamate?
[(3aS,8bR)-3,4,8b-trimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-6-yl] N-(3-chlorophenyl)carbamate has a molecular weight of 371.87 g/mol, XLogP of 4.32, 2 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-(3-chlorophenyl)carbamate is sourced from PubChem (CID 22842124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).