[(3aS,8bS)-3,4-dimethyl-2,3,3a,8b-tetrahydro-1H-pyrrolo[2,3-b]indol-3-ium-7-yl] N-methylcarbamate

C14H20N3O2+ — CID 11911473

IUPAC[(3aS,8bS)-3,4-dimethyl-2,3,3a,8b-tetrahydro-1H-pyrrolo[2,3-b]indol-3-ium-7-yl] N-methylcarbamate
SMILESCNC(=O)Oc1ccc2c(c1)[C@@H]1CC[NH+](C)[C@@H]1N2C
InChIInChI=1S/C14H19N3O2/c1-15-14(18)19-9-4-5-12-11(8-9)10-6-7-16(2)13(10)17(12)3/h4-5,8,10,13H,6-7H2,1-3H3,(H,15,18)/p+1/t10-,13+/m0/s1
InChIKeyKFIIABIGRKUSOL-GXFFZTMASA-O
MW262.33 g/mol
LogP0.18
Rot. Bonds1

About [(3aS,8bS)-3,4-dimethyl-2,3,3a,8b-tetrahydro-1H-pyrrolo[2,3-b]indol-3-ium-7-yl] N-methylcarbamate

[(3aS,8bS)-3,4-dimethyl-2,3,3a,8b-tetrahydro-1H-pyrrolo[2,3-b]indol-3-ium-7-yl] N-methylcarbamate (PubChem CID 11911473) has the molecular formula C14H20N3O2+ and a molecular weight of 262.33 g/mol. Its IUPAC name is [(3aS,8bS)-3,4-dimethyl-2,3,3a,8b-tetrahydro-1H-pyrrolo[2,3-b]indol-3-ium-7-yl] N-methylcarbamate.

Molecular Properties

Compound Name[(3aS,8bS)-3,4-dimethyl-2,3,3a,8b-tetrahydro-1H-pyrrolo[2,3-b]indol-3-ium-7-yl] N-methylcarbamate
PubChem CID11911473
Molecular FormulaC14H20N3O2+
Molecular Weight262.33 g/mol
Exact Mass262.16
IUPAC Name[(3aS,8bS)-3,4-dimethyl-2,3,3a,8b-tetrahydro-1H-pyrrolo[2,3-b]indol-3-ium-7-yl] N-methylcarbamate
SMILESCNC(=O)Oc1ccc2c(c1)[C@@H]1CC[NH+](C)[C@@H]1N2C
InChIInChI=1S/C14H19N3O2/c1-15-14(18)19-9-4-5-12-11(8-9)10-6-7-16(2)13(10)17(12)3/h4-5,8,10,13H,6-7H2,1-3H3,(H,15,18)/p+1/t10-,13+/m0/s1
InChIKeyKFIIABIGRKUSOL-GXFFZTMASA-O
XLogP0.18
TPSA46.01 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.33
LogP ≤ 50.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [(3aS,8bS)-3,4-dimethyl-2,3,3a,8b-tetrahydro-1H-pyrrolo[2,3-b]indol-3-ium-7-yl] N-methylcarbamate?
The IUPAC name of [(3aS,8bS)-3,4-dimethyl-2,3,3a,8b-tetrahydro-1H-pyrrolo[2,3-b]indol-3-ium-7-yl] N-methylcarbamate (CID 11911473) is [(3aS,8bS)-3,4-dimethyl-2,3,3a,8b-tetrahydro-1H-pyrrolo[2,3-b]indol-3-ium-7-yl] N-methylcarbamate.
What is the SMILES notation for [(3aS,8bS)-3,4-dimethyl-2,3,3a,8b-tetrahydro-1H-pyrrolo[2,3-b]indol-3-ium-7-yl] N-methylcarbamate?
The canonical SMILES for [(3aS,8bS)-3,4-dimethyl-2,3,3a,8b-tetrahydro-1H-pyrrolo[2,3-b]indol-3-ium-7-yl] N-methylcarbamate is CNC(=O)Oc1ccc2c(c1)[C@@H]1CC[NH+](C)[C@@H]1N2C.
What is the InChIKey of [(3aS,8bS)-3,4-dimethyl-2,3,3a,8b-tetrahydro-1H-pyrrolo[2,3-b]indol-3-ium-7-yl] N-methylcarbamate?
The InChIKey is KFIIABIGRKUSOL-GXFFZTMASA-O. The full InChI is InChI=1S/C14H19N3O2/c1-15-14(18)19-9-4-5-12-11(8-9)10-6-7-16(2)13(10)17(12)3/h4-5,8,10,13H,6-7H2,1-3H3,(H,15,18)/p+1/t10-,13+/m0/s1.
What are the key properties of [(3aS,8bS)-3,4-dimethyl-2,3,3a,8b-tetrahydro-1H-pyrrolo[2,3-b]indol-3-ium-7-yl] N-methylcarbamate?
[(3aS,8bS)-3,4-dimethyl-2,3,3a,8b-tetrahydro-1H-pyrrolo[2,3-b]indol-3-ium-7-yl] N-methylcarbamate has a molecular weight of 262.33 g/mol, XLogP of 0.18, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,8bS)-3,4-dimethyl-2,3,3a,8b-tetrahydro-1H-pyrrolo[2,3-b]indol-3-ium-7-yl] N-methylcarbamate is sourced from PubChem (CID 11911473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).