[(3R,3aS,8bS)-3,4,8b-trimethyl-3-oxido-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-3-ium-7-yl] N-methylcarbamate

C15H21N3O3 — CID 15559176

IUPAC[(3R,3aS,8bS)-3,4,8b-trimethyl-3-oxido-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-3-ium-7-yl] N-methylcarbamate
SMILESCNC(=O)Oc1ccc2c(c1)[C@]1(C)CC[N@@+](C)([O-])[C@@H]1N2C
InChIInChI=1S/C15H21N3O3/c1-15-7-8-18(4,20)13(15)17(3)12-6-5-10(9-11(12)15)21-14(19)16-2/h5-6,9,13H,7-8H2,1-4H3,(H,16,19)/t13-,15-,18+/m0/s1
InChIKeyCWTQKLHIHKZUQO-DHSIGJKJSA-N
MW291.35 g/mol
LogP1.79
Rot. Bonds1

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

[(3R,3aS,8bS)-3,4,8b-trimethyl-3-oxido-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-3-ium-7-yl] N-methylcarbamate (PubChem CID 15559176) has the molecular formula C15H21N3O3 and a molecular weight of 291.35 g/mol. Its IUPAC name is [(3R,3aS,8bS)-3,4,8b-trimethyl-3-oxido-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-3-ium-7-yl] N-methylcarbamate.

Molecular Properties

Compound Name[(3R,3aS,8bS)-3,4,8b-trimethyl-3-oxido-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-3-ium-7-yl] N-methylcarbamate
PubChem CID15559176
Molecular FormulaC15H21N3O3
Molecular Weight291.35 g/mol
Exact Mass291.16
IUPAC Name[(3R,3aS,8bS)-3,4,8b-trimethyl-3-oxido-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-3-ium-7-yl] N-methylcarbamate
SMILESCNC(=O)Oc1ccc2c(c1)[C@]1(C)CC[N@@+](C)([O-])[C@@H]1N2C
InChIInChI=1S/C15H21N3O3/c1-15-7-8-18(4,20)13(15)17(3)12-6-5-10(9-11(12)15)21-14(19)16-2/h5-6,9,13H,7-8H2,1-4H3,(H,16,19)/t13-,15-,18+/m0/s1
InChIKeyCWTQKLHIHKZUQO-DHSIGJKJSA-N
XLogP1.79
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(3R,3aS,8bS)-3,4,8b-trimethyl-3-oxido-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-3-ium-7-yl] N-methylcarbamate?
The IUPAC name of [(3R,3aS,8bS)-3,4,8b-trimethyl-3-oxido-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-3-ium-7-yl] N-methylcarbamate (CID 15559176) is [(3R,3aS,8bS)-3,4,8b-trimethyl-3-oxido-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-3-ium-7-yl] N-methylcarbamate.
What is the SMILES notation for [(3R,3aS,8bS)-3,4,8b-trimethyl-3-oxido-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-3-ium-7-yl] N-methylcarbamate?
The canonical SMILES for [(3R,3aS,8bS)-3,4,8b-trimethyl-3-oxido-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-3-ium-7-yl] N-methylcarbamate is CNC(=O)Oc1ccc2c(c1)[C@]1(C)CC[N@@+](C)([O-])[C@@H]1N2C.
What is the InChIKey of [(3R,3aS,8bS)-3,4,8b-trimethyl-3-oxido-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-3-ium-7-yl] N-methylcarbamate?
The InChIKey is CWTQKLHIHKZUQO-DHSIGJKJSA-N. The full InChI is InChI=1S/C15H21N3O3/c1-15-7-8-18(4,20)13(15)17(3)12-6-5-10(9-11(12)15)21-14(19)16-2/h5-6,9,13H,7-8H2,1-4H3,(H,16,19)/t13-,15-,18+/m0/s1.
What are the key properties of [(3R,3aS,8bS)-3,4,8b-trimethyl-3-oxido-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-3-ium-7-yl] N-methylcarbamate?
[(3R,3aS,8bS)-3,4,8b-trimethyl-3-oxido-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-3-ium-7-yl] N-methylcarbamate has a molecular weight of 291.35 g/mol, XLogP of 1.79, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,3aS,8bS)-3,4,8b-trimethyl-3-oxido-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-3-ium-7-yl] N-methylcarbamate is sourced from PubChem (CID 15559176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).