[(8bS)-4,8b-dimethyl-3-(2-phenylethyl)-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-7-yl] N-(2,3-dihydro-1,4-benzodioxin-6-yl)carbamate

C29H31N3O4 — CID 46235824

IUPAC[(8bS)-4,8b-dimethyl-3-(2-phenylethyl)-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-7-yl] N-(2,3-dihydro-1,4-benzodioxin-6-yl)carbamate
SMILESCN1c2ccc(OC(=O)Nc3ccc4c(c3)OCCO4)cc2[C@]2(C)CCN(CCc3ccccc3)C12
InChIInChI=1S/C29H31N3O4/c1-29-13-15-32(14-12-20-6-4-3-5-7-20)27(29)31(2)24-10-9-22(19-23(24)29)36-28(33)30-21-8-11-25-26(18-21)35-17-16-34-25/h3-11,18-19,27H,12-17H2,1-2H3,(H,30,33)/t27?,29-/m0/s1
InChIKeyXYKAUMDTXBJHBJ-ACEFPKFPSA-N
MW485.58 g/mol
LogP5.05
Rot. Bonds5

About [(8bS)-4,8b-dimethyl-3-(2-phenylethyl)-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-7-yl] N-(2,3-dihydro-1,4-benzodioxin-6-yl)carbamate

[(8bS)-4,8b-dimethyl-3-(2-phenylethyl)-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-7-yl] N-(2,3-dihydro-1,4-benzodioxin-6-yl)carbamate (PubChem CID 46235824) has the molecular formula C29H31N3O4 and a molecular weight of 485.58 g/mol. Its IUPAC name is [(8bS)-4,8b-dimethyl-3-(2-phenylethyl)-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-7-yl] N-(2,3-dihydro-1,4-benzodioxin-6-yl)carbamate.

Molecular Properties

Compound Name[(8bS)-4,8b-dimethyl-3-(2-phenylethyl)-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-7-yl] N-(2,3-dihydro-1,4-benzodioxin-6-yl)carbamate
PubChem CID46235824
Molecular FormulaC29H31N3O4
Molecular Weight485.58 g/mol
Exact Mass485.23
IUPAC Name[(8bS)-4,8b-dimethyl-3-(2-phenylethyl)-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-7-yl] N-(2,3-dihydro-1,4-benzodioxin-6-yl)carbamate
SMILESCN1c2ccc(OC(=O)Nc3ccc4c(c3)OCCO4)cc2[C@]2(C)CCN(CCc3ccccc3)C12
InChIInChI=1S/C29H31N3O4/c1-29-13-15-32(14-12-20-6-4-3-5-7-20)27(29)31(2)24-10-9-22(19-23(24)29)36-28(33)30-21-8-11-25-26(18-21)35-17-16-34-25/h3-11,18-19,27H,12-17H2,1-2H3,(H,30,33)/t27?,29-/m0/s1
InChIKeyXYKAUMDTXBJHBJ-ACEFPKFPSA-N
XLogP5.05
TPSA63.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.58
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [(8bS)-4,8b-dimethyl-3-(2-phenylethyl)-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-7-yl] N-(2,3-dihydro-1,4-benzodioxin-6-yl)carbamate with MolForge

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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
[(8bS)-3,4,8b-trimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-7-yl] N-ethylcarbamate
CID 11392125
3-benzyl-7-ethoxy-4,8b-dimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indole
CID 77387551
(3,4,8b-trimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-7-yl) N-benzyl-N-(benzylcarbamoyl)carbamate
CID 612651
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
tert-butyl 3-benzyl-7-[(4-but-3-en-2-ylphenyl)carbamoyloxy]-8b-methyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indole-4-carboxylate
CID 123307839
[(3aR,8bS)-3,4,8b-trimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-6-yl] N-(3-chlorophenyl)carbamate
CID 67752995
bis([(3aR,8bS)-3,4,8b-trimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-7-yl] N-methylcarbamate);sulfate
CID 23616196
oxalic acid;propyl N-[(3aS,8bR)-3,4,8b-trimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-7-yl]carbamate
CID 18642591
[(3aS,8bR)-3-ethyl-8b-methyl-1,2,3a,4-tetrahydroindeno[2,1-b]pyrrol-7-yl] N-phenylcarbamate
CID 24839460
[(8bS)-3-benzyl-8b-methyl-1,2,3a,4-tetrahydropyrrolo[2,3-b]indol-7-yl] N-(4-propan-2-ylphenyl)carbamate
CID 11953524

Frequently Asked Questions

What is the IUPAC name of [(8bS)-4,8b-dimethyl-3-(2-phenylethyl)-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-7-yl] N-(2,3-dihydro-1,4-benzodioxin-6-yl)carbamate?
The IUPAC name of [(8bS)-4,8b-dimethyl-3-(2-phenylethyl)-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-7-yl] N-(2,3-dihydro-1,4-benzodioxin-6-yl)carbamate (CID 46235824) is [(8bS)-4,8b-dimethyl-3-(2-phenylethyl)-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-7-yl] N-(2,3-dihydro-1,4-benzodioxin-6-yl)carbamate.
What is the SMILES notation for [(8bS)-4,8b-dimethyl-3-(2-phenylethyl)-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-7-yl] N-(2,3-dihydro-1,4-benzodioxin-6-yl)carbamate?
The canonical SMILES for [(8bS)-4,8b-dimethyl-3-(2-phenylethyl)-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-7-yl] N-(2,3-dihydro-1,4-benzodioxin-6-yl)carbamate is CN1c2ccc(OC(=O)Nc3ccc4c(c3)OCCO4)cc2[C@]2(C)CCN(CCc3ccccc3)C12.
What is the InChIKey of [(8bS)-4,8b-dimethyl-3-(2-phenylethyl)-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-7-yl] N-(2,3-dihydro-1,4-benzodioxin-6-yl)carbamate?
The InChIKey is XYKAUMDTXBJHBJ-ACEFPKFPSA-N. The full InChI is InChI=1S/C29H31N3O4/c1-29-13-15-32(14-12-20-6-4-3-5-7-20)27(29)31(2)24-10-9-22(19-23(24)29)36-28(33)30-21-8-11-25-26(18-21)35-17-16-34-25/h3-11,18-19,27H,12-17H2,1-2H3,(H,30,33)/t27?,29-/m0/s1.
What are the key properties of [(8bS)-4,8b-dimethyl-3-(2-phenylethyl)-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-7-yl] N-(2,3-dihydro-1,4-benzodioxin-6-yl)carbamate?
[(8bS)-4,8b-dimethyl-3-(2-phenylethyl)-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-7-yl] N-(2,3-dihydro-1,4-benzodioxin-6-yl)carbamate has a molecular weight of 485.58 g/mol, XLogP of 5.05, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(8bS)-4,8b-dimethyl-3-(2-phenylethyl)-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-7-yl] N-(2,3-dihydro-1,4-benzodioxin-6-yl)carbamate is sourced from PubChem (CID 46235824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).