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

C21H22N4O2 — CID 46880535

IUPAC[(3aR,8bS)-3,4,8b-trimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-7-yl] N-(3-cyanophenyl)carbamate
SMILESCN1CC[C@@]2(C)c3cc(OC(=O)Nc4cccc(C#N)c4)ccc3N(C)[C@@H]12
InChIInChI=1S/C21H22N4O2/c1-21-9-10-24(2)19(21)25(3)18-8-7-16(12-17(18)21)27-20(26)23-15-6-4-5-14(11-15)13-22/h4-8,11-12,19H,9-10H2,1-3H3,(H,23,26)/t19-,21+/m1/s1
InChIKeyAYTBHOFELXSNHQ-CTNGQTDRSA-N
MW362.43 g/mol
LogP3.54
Rot. Bonds2

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

[(3aR,8bS)-3,4,8b-trimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-7-yl] N-(3-cyanophenyl)carbamate (PubChem CID 46880535) has the molecular formula C21H22N4O2 and a molecular weight of 362.43 g/mol. Its IUPAC name is [(3aR,8bS)-3,4,8b-trimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-7-yl] N-(3-cyanophenyl)carbamate.

Molecular Properties

Compound Name[(3aR,8bS)-3,4,8b-trimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-7-yl] N-(3-cyanophenyl)carbamate
PubChem CID46880535
Molecular FormulaC21H22N4O2
Molecular Weight362.43 g/mol
Exact Mass362.17
IUPAC Name[(3aR,8bS)-3,4,8b-trimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-7-yl] N-(3-cyanophenyl)carbamate
SMILESCN1CC[C@@]2(C)c3cc(OC(=O)Nc4cccc(C#N)c4)ccc3N(C)[C@@H]12
InChIInChI=1S/C21H22N4O2/c1-21-9-10-24(2)19(21)25(3)18-8-7-16(12-17(18)21)27-20(26)23-15-6-4-5-14(11-15)13-22/h4-8,11-12,19H,9-10H2,1-3H3,(H,23,26)/t19-,21+/m1/s1
InChIKeyAYTBHOFELXSNHQ-CTNGQTDRSA-N
XLogP3.54
TPSA68.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.43
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[(3aR,8bS)-3,4,8b-trimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-7-yl] N-(2,6-dimethylphenyl)carbamate
CID 14349781
[(3aR,8bS)-3,4,8b-trimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-7-yl] N-(4-phenylmethoxyphenyl)carbamate
CID 10503416
[(8bR)-3-benzyl-4,8b-dimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-7-yl] N-phenylcarbamate
CID 10024747
bis([(3aR,8bS)-3,4,8b-trimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-7-yl] N-methylcarbamate);sulfate
CID 23616196
[(8bS)-3,4,8b-trimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-7-yl] (3-methylphenyl) carbonate
CID 67795464
(8bS)-7-methoxy-3,4,8b-trimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indole
CID 12518610
[(8bS)-3,8b-dimethyl-1,2,3a,4-tetrahydropyrrolo[2,3-b]indol-7-yl] N-phenylcarbamate
CID 10245631
(4,8b-dimethyl-1,2,3,3a-tetrahydropyrrolo[2,3-b]indol-7-yl) N-(4-propan-2-ylphenyl)carbamate
CID 609285
[(3aS,8bS)-3,4,8b-trimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-7-yl]carbamoyl N-cyclohexyl-N-methylcarbamate
CID 22841986
(3,4,8b-trimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-7-yl) N-benzyl-N-(benzylcarbamoyl)carbamate
CID 612651
[(8bS)-4,8b-dimethyl-1,2,3,3a-tetrahydropyrrolo[2,3-b]indol-7-yl] N-methylcarbamate
CID 3084319
[(3aS,8bR)-3-ethyl-8b-methyl-1,2,3a,4-tetrahydroindeno[2,1-b]pyrrol-7-yl] N-phenylcarbamate
CID 24839460

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-(3-cyanophenyl)carbamate?
The IUPAC name of [(3aR,8bS)-3,4,8b-trimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-7-yl] N-(3-cyanophenyl)carbamate (CID 46880535) is [(3aR,8bS)-3,4,8b-trimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-7-yl] N-(3-cyanophenyl)carbamate.
What is the SMILES notation for [(3aR,8bS)-3,4,8b-trimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-7-yl] N-(3-cyanophenyl)carbamate?
The canonical SMILES for [(3aR,8bS)-3,4,8b-trimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-7-yl] N-(3-cyanophenyl)carbamate is CN1CC[C@@]2(C)c3cc(OC(=O)Nc4cccc(C#N)c4)ccc3N(C)[C@@H]12.
What is the InChIKey of [(3aR,8bS)-3,4,8b-trimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-7-yl] N-(3-cyanophenyl)carbamate?
The InChIKey is AYTBHOFELXSNHQ-CTNGQTDRSA-N. The full InChI is InChI=1S/C21H22N4O2/c1-21-9-10-24(2)19(21)25(3)18-8-7-16(12-17(18)21)27-20(26)23-15-6-4-5-14(11-15)13-22/h4-8,11-12,19H,9-10H2,1-3H3,(H,23,26)/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-(3-cyanophenyl)carbamate?
[(3aR,8bS)-3,4,8b-trimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-7-yl] N-(3-cyanophenyl)carbamate has a molecular weight of 362.43 g/mol, XLogP of 3.54, 2 rotatable bonds, 1 hydrogen bond donors, and 5 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-(3-cyanophenyl)carbamate is sourced from PubChem (CID 46880535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).