methyl (3aR,8bR)-3-acetyl-8b-indol-1-yl-2,3a-dihydro-1H-pyrrolo[2,3-b]indole-4-carboxylate

C22H21N3O3 — CID 132520796

IUPACmethyl (3aR,8bR)-3-acetyl-8b-indol-1-yl-2,3a-dihydro-1H-pyrrolo[2,3-b]indole-4-carboxylate
SMILESCOC(=O)N1c2ccccc2[C@]2(n3ccc4ccccc43)CCN(C(C)=O)[C@H]12
InChIInChI=1S/C22H21N3O3/c1-15(26)23-14-12-22(24-13-11-16-7-3-5-9-18(16)24)17-8-4-6-10-19(17)25(20(22)23)21(27)28-2/h3-11,13,20H,12,14H2,1-2H3/t20-,22-/m1/s1
InChIKeyXAFSOBMXMDOGBH-IFMALSPDSA-N
MW375.43 g/mol
LogP3.55
Rot. Bonds1

About methyl (3aR,8bR)-3-acetyl-8b-indol-1-yl-2,3a-dihydro-1H-pyrrolo[2,3-b]indole-4-carboxylate

methyl (3aR,8bR)-3-acetyl-8b-indol-1-yl-2,3a-dihydro-1H-pyrrolo[2,3-b]indole-4-carboxylate (PubChem CID 132520796) has the molecular formula C22H21N3O3 and a molecular weight of 375.43 g/mol. Its IUPAC name is methyl (3aR,8bR)-3-acetyl-8b-indol-1-yl-2,3a-dihydro-1H-pyrrolo[2,3-b]indole-4-carboxylate.

Molecular Properties

Compound Namemethyl (3aR,8bR)-3-acetyl-8b-indol-1-yl-2,3a-dihydro-1H-pyrrolo[2,3-b]indole-4-carboxylate
PubChem CID132520796
Molecular FormulaC22H21N3O3
Molecular Weight375.43 g/mol
Exact Mass375.16
IUPAC Namemethyl (3aR,8bR)-3-acetyl-8b-indol-1-yl-2,3a-dihydro-1H-pyrrolo[2,3-b]indole-4-carboxylate
SMILESCOC(=O)N1c2ccccc2[C@]2(n3ccc4ccccc43)CCN(C(C)=O)[C@H]12
InChIInChI=1S/C22H21N3O3/c1-15(26)23-14-12-22(24-13-11-16-7-3-5-9-18(16)24)17-8-4-6-10-19(17)25(20(22)23)21(27)28-2/h3-11,13,20H,12,14H2,1-2H3/t20-,22-/m1/s1
InChIKeyXAFSOBMXMDOGBH-IFMALSPDSA-N
XLogP3.55
TPSA54.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.43
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

dimethyl (3aS,8bR)-8b-methyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indole-3,4-dicarboxylate
CID 101206326
ditert-butyl (3aR,8bR)-8b-iodo-2,3a-dihydro-1H-pyrrolo[2,3-b]indole-3,4-dicarboxylate
CID 162412549
dimethyl 1-acetyl-2,3-dihydroquinoline-4,4-dicarboxylate
CID 177432237
[(2S,3aS,8bS)-2,3,4-tris(methoxycarbonyl)-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-8b-yl]sulfamic acid
CID 54762432
trimethyl (2S,3aS,8bR)-8b-(2-hydroxy-5-methylphenyl)-2,3a-dihydro-1H-pyrrolo[2,3-b]indole-2,3,4-tricarboxylate
CID 132965749
trimethyl (2S,3aR,8bR)-8b-phenylselanyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indole-2,3,4-tricarboxylate
CID 11799225
methyl (3aS,8bR)-8b-(1H-indol-3-yl)-4-methyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indole-3-carboxylate
CID 102233253
1-indol-1-ylethanone;hydrochloride
CID 21333501
methyl 1a,6b-dihydro-1H-cyclopropa[b]indole-2-carboxylate
CID 582671
3-O,4-O-ditert-butyl 2-O-methyl (2R,3aR,8bR)-8b-[3-[(2S)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]indol-1-yl]-2,3a-dihydro-1H-pyrrolo[2,3-b]indole-2,3,4-tricarboxylate
CID 102478930
dimethyl (1S,9S,11S)-8-acetyl-10-methylidene-8-azatetracyclo[7.5.0.01,11.02,7]tetradeca-2,4,6-triene-13,13-dicarboxylate
CID 155931018
methyl (3aS,8bS)-8b-(3-methylbut-2-enyl)-2-oxo-1,3a-dihydrofuro[2,3-b]indole-4-carboxylate
CID 10756699

Frequently Asked Questions

What is the IUPAC name of methyl (3aR,8bR)-3-acetyl-8b-indol-1-yl-2,3a-dihydro-1H-pyrrolo[2,3-b]indole-4-carboxylate?
The IUPAC name of methyl (3aR,8bR)-3-acetyl-8b-indol-1-yl-2,3a-dihydro-1H-pyrrolo[2,3-b]indole-4-carboxylate (CID 132520796) is methyl (3aR,8bR)-3-acetyl-8b-indol-1-yl-2,3a-dihydro-1H-pyrrolo[2,3-b]indole-4-carboxylate.
What is the SMILES notation for methyl (3aR,8bR)-3-acetyl-8b-indol-1-yl-2,3a-dihydro-1H-pyrrolo[2,3-b]indole-4-carboxylate?
The canonical SMILES for methyl (3aR,8bR)-3-acetyl-8b-indol-1-yl-2,3a-dihydro-1H-pyrrolo[2,3-b]indole-4-carboxylate is COC(=O)N1c2ccccc2[C@]2(n3ccc4ccccc43)CCN(C(C)=O)[C@H]12.
What is the InChIKey of methyl (3aR,8bR)-3-acetyl-8b-indol-1-yl-2,3a-dihydro-1H-pyrrolo[2,3-b]indole-4-carboxylate?
The InChIKey is XAFSOBMXMDOGBH-IFMALSPDSA-N. The full InChI is InChI=1S/C22H21N3O3/c1-15(26)23-14-12-22(24-13-11-16-7-3-5-9-18(16)24)17-8-4-6-10-19(17)25(20(22)23)21(27)28-2/h3-11,13,20H,12,14H2,1-2H3/t20-,22-/m1/s1.
What are the key properties of methyl (3aR,8bR)-3-acetyl-8b-indol-1-yl-2,3a-dihydro-1H-pyrrolo[2,3-b]indole-4-carboxylate?
methyl (3aR,8bR)-3-acetyl-8b-indol-1-yl-2,3a-dihydro-1H-pyrrolo[2,3-b]indole-4-carboxylate has a molecular weight of 375.43 g/mol, XLogP of 3.55, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3aR,8bR)-3-acetyl-8b-indol-1-yl-2,3a-dihydro-1H-pyrrolo[2,3-b]indole-4-carboxylate is sourced from PubChem (CID 132520796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).