[(8bS)-3,4,8b-trimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-7-yl] (3-methylphenyl) carbonate

C21H24N2O3 — CID 67795464

IUPAC[(8bS)-3,4,8b-trimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-7-yl] (3-methylphenyl) carbonate
SMILESCc1cccc(OC(=O)Oc2ccc3c(c2)[C@]2(C)CCN(C)C2N3C)c1
InChIInChI=1S/C21H24N2O3/c1-14-6-5-7-15(12-14)25-20(24)26-16-8-9-18-17(13-16)21(2)10-11-22(3)19(21)23(18)4/h5-9,12-13,19H,10-11H2,1-4H3/t19?,21-/m0/s1
InChIKeyNVJTUFNZUWEIIF-QWAKEFERSA-N
MW352.43 g/mol
LogP3.94
Rot. Bonds2

About [(8bS)-3,4,8b-trimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-7-yl] (3-methylphenyl) carbonate

[(8bS)-3,4,8b-trimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-7-yl] (3-methylphenyl) carbonate (PubChem CID 67795464) has the molecular formula C21H24N2O3 and a molecular weight of 352.43 g/mol. Its IUPAC name is [(8bS)-3,4,8b-trimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-7-yl] (3-methylphenyl) carbonate.

Molecular Properties

Compound Name[(8bS)-3,4,8b-trimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-7-yl] (3-methylphenyl) carbonate
PubChem CID67795464
Molecular FormulaC21H24N2O3
Molecular Weight352.43 g/mol
Exact Mass352.18
IUPAC Name[(8bS)-3,4,8b-trimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-7-yl] (3-methylphenyl) carbonate
SMILESCc1cccc(OC(=O)Oc2ccc3c(c2)[C@]2(C)CCN(C)C2N3C)c1
InChIInChI=1S/C21H24N2O3/c1-14-6-5-7-15(12-14)25-20(24)26-16-8-9-18-17(13-16)21(2)10-11-22(3)19(21)23(18)4/h5-9,12-13,19H,10-11H2,1-4H3/t19?,21-/m0/s1
InChIKeyNVJTUFNZUWEIIF-QWAKEFERSA-N
XLogP3.94
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.43
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

bis[(3aR,8bS)-3,4,8b-trimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-7-yl] carbonate
CID 67794082
(3,4,8b-trimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-7-yl) 2-(2-methylphenyl)acetate
CID 58575705
[(8bR)-3,4,8b-trimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-7-yl] N-methylcarbamate
CID 14107712
[(8bS)-3,4,8b-trimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-7-yl] N-ethylcarbamate
CID 11392125
(3,4,8b-trimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-7-yl) N-(2,4-dimethylphenyl)-N-methylcarbamate
CID 19600940
(3,4,8b-trimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-7-yl) N-methylcarbamate;dihydroxy(oxo)silane
CID 69274759
(8bS)-7-methoxy-3,4,8b-trimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indole
CID 12518610
bis([(3aR,8bS)-3,4,8b-trimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-7-yl] N-methylcarbamate);sulfate
CID 23616196
3,4,8b-trimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-7-ol
CID 1250
(8bS)-3,4,8b-trimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-7-ol;(E)-but-2-enedioic acid
CID 45105103
bis((3aR,8bS)-3,4,8b-trimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-7-ol);(E)-but-2-enedioic acid
CID 160561071
[(3aR,8bS)-3,4,8b-trimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-7-yl] N-(6-chloro-1,2,3,4-tetrahydroisoquinolin-1-yl)carbamate
CID 57216574

Frequently Asked Questions

What is the IUPAC name of [(8bS)-3,4,8b-trimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-7-yl] (3-methylphenyl) carbonate?
The IUPAC name of [(8bS)-3,4,8b-trimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-7-yl] (3-methylphenyl) carbonate (CID 67795464) is [(8bS)-3,4,8b-trimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-7-yl] (3-methylphenyl) carbonate.
What is the SMILES notation for [(8bS)-3,4,8b-trimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-7-yl] (3-methylphenyl) carbonate?
The canonical SMILES for [(8bS)-3,4,8b-trimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-7-yl] (3-methylphenyl) carbonate is Cc1cccc(OC(=O)Oc2ccc3c(c2)[C@]2(C)CCN(C)C2N3C)c1.
What is the InChIKey of [(8bS)-3,4,8b-trimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-7-yl] (3-methylphenyl) carbonate?
The InChIKey is NVJTUFNZUWEIIF-QWAKEFERSA-N. The full InChI is InChI=1S/C21H24N2O3/c1-14-6-5-7-15(12-14)25-20(24)26-16-8-9-18-17(13-16)21(2)10-11-22(3)19(21)23(18)4/h5-9,12-13,19H,10-11H2,1-4H3/t19?,21-/m0/s1.
What are the key properties of [(8bS)-3,4,8b-trimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-7-yl] (3-methylphenyl) carbonate?
[(8bS)-3,4,8b-trimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-7-yl] (3-methylphenyl) carbonate has a molecular weight of 352.43 g/mol, XLogP of 3.94, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(8bS)-3,4,8b-trimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-7-yl] (3-methylphenyl) carbonate is sourced from PubChem (CID 67795464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).