[(3aR,8bS)-3,4,8b-trimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-7-yl] N-methyl-N-phenylcarbamate

C21H25N3O2 — CID 13006041

IUPAC[(3aR,8bS)-3,4,8b-trimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-7-yl] N-methyl-N-phenylcarbamate
SMILESCN(C(=O)Oc1ccc2c(c1)[C@]1(C)CCN(C)[C@@H]1N2C)c1ccccc1
InChIInChI=1S/C21H25N3O2/c1-21-12-13-22(2)19(21)24(4)18-11-10-16(14-17(18)21)26-20(25)23(3)15-8-6-5-7-9-15/h5-11,14,19H,12-13H2,1-4H3/t19-,21+/m1/s1
InChIKeyJETPGMSWLKMQAI-CTNGQTDRSA-N
MW351.45 g/mol
LogP3.69
Rot. Bonds2

About [(3aR,8bS)-3,4,8b-trimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-7-yl] N-methyl-N-phenylcarbamate

[(3aR,8bS)-3,4,8b-trimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-7-yl] N-methyl-N-phenylcarbamate (PubChem CID 13006041) has the molecular formula C21H25N3O2 and a molecular weight of 351.45 g/mol. Its IUPAC name is [(3aR,8bS)-3,4,8b-trimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-7-yl] N-methyl-N-phenylcarbamate.

Molecular Properties

Compound Name[(3aR,8bS)-3,4,8b-trimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-7-yl] N-methyl-N-phenylcarbamate
PubChem CID13006041
Molecular FormulaC21H25N3O2
Molecular Weight351.45 g/mol
Exact Mass351.19
IUPAC Name[(3aR,8bS)-3,4,8b-trimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-7-yl] N-methyl-N-phenylcarbamate
SMILESCN(C(=O)Oc1ccc2c(c1)[C@]1(C)CCN(C)[C@@H]1N2C)c1ccccc1
InChIInChI=1S/C21H25N3O2/c1-21-12-13-22(2)19(21)24(4)18-11-10-16(14-17(18)21)26-20(25)23(3)15-8-6-5-7-9-15/h5-11,14,19H,12-13H2,1-4H3/t19-,21+/m1/s1
InChIKeyJETPGMSWLKMQAI-CTNGQTDRSA-N
XLogP3.69
TPSA36.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.45
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(3aR,8bS)-3,4,8b-trimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-7-yl] N-methyl-N-phenylcarbamate?
The IUPAC name of [(3aR,8bS)-3,4,8b-trimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-7-yl] N-methyl-N-phenylcarbamate (CID 13006041) is [(3aR,8bS)-3,4,8b-trimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-7-yl] N-methyl-N-phenylcarbamate.
What is the SMILES notation for [(3aR,8bS)-3,4,8b-trimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-7-yl] N-methyl-N-phenylcarbamate?
The canonical SMILES for [(3aR,8bS)-3,4,8b-trimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-7-yl] N-methyl-N-phenylcarbamate is CN(C(=O)Oc1ccc2c(c1)[C@]1(C)CCN(C)[C@@H]1N2C)c1ccccc1.
What is the InChIKey of [(3aR,8bS)-3,4,8b-trimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-7-yl] N-methyl-N-phenylcarbamate?
The InChIKey is JETPGMSWLKMQAI-CTNGQTDRSA-N. The full InChI is InChI=1S/C21H25N3O2/c1-21-12-13-22(2)19(21)24(4)18-11-10-16(14-17(18)21)26-20(25)23(3)15-8-6-5-7-9-15/h5-11,14,19H,12-13H2,1-4H3/t19-,21+/m1/s1.
What are the key properties of [(3aR,8bS)-3,4,8b-trimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-7-yl] N-methyl-N-phenylcarbamate?
[(3aR,8bS)-3,4,8b-trimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-7-yl] N-methyl-N-phenylcarbamate has a molecular weight of 351.45 g/mol, XLogP of 3.69, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,8bS)-3,4,8b-trimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-7-yl] N-methyl-N-phenylcarbamate is sourced from PubChem (CID 13006041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).