[(3aR,8bS)-3,4,8b-trimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-6-yl] N-(3-chlorophenyl)carbamate

C20H22ClN3O2 — CID 67752995

IUPAC[(3aR,8bS)-3,4,8b-trimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-6-yl] N-(3-chlorophenyl)carbamate
SMILESCN1CC[C@@]2(C)c3ccc(OC(=O)Nc4cccc(Cl)c4)cc3N(C)[C@@H]12
InChIInChI=1S/C20H22ClN3O2/c1-20-9-10-23(2)18(20)24(3)17-12-15(7-8-16(17)20)26-19(25)22-14-6-4-5-13(21)11-14/h4-8,11-12,18H,9-10H2,1-3H3,(H,22,25)/t18-,20+/m1/s1
InChIKeyTUMAIPSTPDAVHS-QUCCMNQESA-N
MW371.87 g/mol
LogP4.32
Rot. Bonds2

About [(3aR,8bS)-3,4,8b-trimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-6-yl] N-(3-chlorophenyl)carbamate

[(3aR,8bS)-3,4,8b-trimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-6-yl] N-(3-chlorophenyl)carbamate (PubChem CID 67752995) has the molecular formula C20H22ClN3O2 and a molecular weight of 371.87 g/mol. Its IUPAC name is [(3aR,8bS)-3,4,8b-trimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-6-yl] N-(3-chlorophenyl)carbamate.

Molecular Properties

Compound Name[(3aR,8bS)-3,4,8b-trimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-6-yl] N-(3-chlorophenyl)carbamate
PubChem CID67752995
Molecular FormulaC20H22ClN3O2
Molecular Weight371.87 g/mol
Exact Mass371.14
IUPAC Name[(3aR,8bS)-3,4,8b-trimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-6-yl] N-(3-chlorophenyl)carbamate
SMILESCN1CC[C@@]2(C)c3ccc(OC(=O)Nc4cccc(Cl)c4)cc3N(C)[C@@H]12
InChIInChI=1S/C20H22ClN3O2/c1-20-9-10-23(2)18(20)24(3)17-12-15(7-8-16(17)20)26-19(25)22-14-6-4-5-13(21)11-14/h4-8,11-12,18H,9-10H2,1-3H3,(H,22,25)/t18-,20+/m1/s1
InChIKeyTUMAIPSTPDAVHS-QUCCMNQESA-N
XLogP4.32
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.87
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[(3aR,8bS)-3,4,8b-trimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-7-yl] N-(3-cyanophenyl)carbamate
CID 46880535
[(3aR,8bS)-3,4,8b-trimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-7-yl] N-(2,6-dimethylphenyl)carbamate
CID 14349781
[(8bR)-3,4,8b-trimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-7-yl] N-methylcarbamate
CID 14107712
[(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
(3,4,8b-trimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-7-yl) N-methylcarbamate;dihydroxy(oxo)silane
CID 69274759
bis[(3aR,8bS)-3,4,8b-trimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-7-yl] carbonate
CID 67794082
[(8bS)-3,8b-dimethyl-1,2,3a,4-tetrahydropyrrolo[2,3-b]indol-7-yl] N-phenylcarbamate
CID 10245631
[(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
bis([(3aR,8bS)-3,4,8b-trimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-7-yl] N-methylcarbamate);sulfate
CID 23616196
morpholin-4-yl N-[(8bS)-3,4,8b-trimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-7-yl]carbamate
CID 70359937
[(8bS)-3,4,8b-trimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-7-yl] (3-methylphenyl) carbonate
CID 67795464

Frequently Asked Questions

What is the IUPAC name of [(3aR,8bS)-3,4,8b-trimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-6-yl] N-(3-chlorophenyl)carbamate?
The IUPAC name of [(3aR,8bS)-3,4,8b-trimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-6-yl] N-(3-chlorophenyl)carbamate (CID 67752995) is [(3aR,8bS)-3,4,8b-trimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-6-yl] N-(3-chlorophenyl)carbamate.
What is the SMILES notation for [(3aR,8bS)-3,4,8b-trimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-6-yl] N-(3-chlorophenyl)carbamate?
The canonical SMILES for [(3aR,8bS)-3,4,8b-trimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-6-yl] N-(3-chlorophenyl)carbamate is CN1CC[C@@]2(C)c3ccc(OC(=O)Nc4cccc(Cl)c4)cc3N(C)[C@@H]12.
What is the InChIKey of [(3aR,8bS)-3,4,8b-trimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-6-yl] N-(3-chlorophenyl)carbamate?
The InChIKey is TUMAIPSTPDAVHS-QUCCMNQESA-N. The full InChI is InChI=1S/C20H22ClN3O2/c1-20-9-10-23(2)18(20)24(3)17-12-15(7-8-16(17)20)26-19(25)22-14-6-4-5-13(21)11-14/h4-8,11-12,18H,9-10H2,1-3H3,(H,22,25)/t18-,20+/m1/s1.
What are the key properties of [(3aR,8bS)-3,4,8b-trimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-6-yl] N-(3-chlorophenyl)carbamate?
[(3aR,8bS)-3,4,8b-trimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-6-yl] N-(3-chlorophenyl)carbamate has a molecular weight of 371.87 g/mol, XLogP of 4.32, 2 rotatable bonds, 1 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-6-yl] N-(3-chlorophenyl)carbamate is sourced from PubChem (CID 67752995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).