ethyl (6aR,11bS)-3-acetyl-5-hydroxy-1,2,3a,4,6a,7-hexahydropyrrolo[2,3-d]carbazole-6-carboxylate

C19H22N2O4 — CID 101116718

IUPACethyl (6aR,11bS)-3-acetyl-5-hydroxy-1,2,3a,4,6a,7-hexahydropyrrolo[2,3-d]carbazole-6-carboxylate
SMILESCCOC(=O)C1=C(O)CC2N(C(C)=O)CC[C@@]23c2ccccc2N[C@@H]13
InChIInChI=1S/C19H22N2O4/c1-3-25-18(24)16-14(23)10-15-19(8-9-21(15)11(2)22)12-6-4-5-7-13(12)20-17(16)19/h4-7,15,17,20,23H,3,8-10H2,1-2H3/t15?,17-,19+/m0/s1
InChIKeyQFWBASVMFOIMTR-IYSUZNMVSA-N
MW342.40 g/mol
LogP2.12
Rot. Bonds2

About ethyl (6aR,11bS)-3-acetyl-5-hydroxy-1,2,3a,4,6a,7-hexahydropyrrolo[2,3-d]carbazole-6-carboxylate

ethyl (6aR,11bS)-3-acetyl-5-hydroxy-1,2,3a,4,6a,7-hexahydropyrrolo[2,3-d]carbazole-6-carboxylate (PubChem CID 101116718) has the molecular formula C19H22N2O4 and a molecular weight of 342.40 g/mol. Its IUPAC name is ethyl (6aR,11bS)-3-acetyl-5-hydroxy-1,2,3a,4,6a,7-hexahydropyrrolo[2,3-d]carbazole-6-carboxylate.

Molecular Properties

Compound Nameethyl (6aR,11bS)-3-acetyl-5-hydroxy-1,2,3a,4,6a,7-hexahydropyrrolo[2,3-d]carbazole-6-carboxylate
PubChem CID101116718
Molecular FormulaC19H22N2O4
Molecular Weight342.40 g/mol
Exact Mass342.16
IUPAC Nameethyl (6aR,11bS)-3-acetyl-5-hydroxy-1,2,3a,4,6a,7-hexahydropyrrolo[2,3-d]carbazole-6-carboxylate
SMILESCCOC(=O)C1=C(O)CC2N(C(C)=O)CC[C@@]23c2ccccc2N[C@@H]13
InChIInChI=1S/C19H22N2O4/c1-3-25-18(24)16-14(23)10-15-19(8-9-21(15)11(2)22)12-6-4-5-7-13(12)20-17(16)19/h4-7,15,17,20,23H,3,8-10H2,1-2H3/t15?,17-,19+/m0/s1
InChIKeyQFWBASVMFOIMTR-IYSUZNMVSA-N
XLogP2.12
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.40
LogP ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze ethyl (6aR,11bS)-3-acetyl-5-hydroxy-1,2,3a,4,6a,7-hexahydropyrrolo[2,3-d]carbazole-6-carboxylate with MolForge

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Related Compounds

(1S,9S,11S,17S)-12-ethyl-10-methylidene-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6-triene
CID 22213551
methyl (1R,9S,12R,19R)-11-hydroxy-17-oxo-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,10-tetraene-10-carboxylate
CID 54685127
methyl (1S,9R,12S,19S)-12-ethyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,10-tetraene-10-carboxylate
CID 15885170
ethyl 4-methyl-2-oxo-6-phenyl-3,4-dihydro-1H-pyridine-5-carboxylate
CID 15011883
ethyl N-[[1-(2-oxospiro[1H-indole-3,4'-cyclohexane]-1'-yl)piperidin-4-yl]methyl]carbamate
CID 134431901
ethyl 1-[(1S,9R)-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-10-carbonyl]piperidine-3-carboxylate
CID 58123916
ethyl 2,4-diphenyl-1,4-dihydroquinoline-3-carboxylate
CID 25136014
ethyl 16-azatetracyclo[7.6.1.02,7.010,15]hexadeca-2,4,6,10,12,14-hexaene-1-carboxylate
CID 14271439
ethyl (3aS,7aS)-7-oxo-5-phenyl-3,3a,6,7a-tetrahydro-2H-furo[2,3-c]pyridine-4-carboxylate
CID 1234141
ethyl 4-hydroxy-2-methyl-1,4-dihydroquinoline-3-carboxylate
CID 140989258
diethyl 2,6-dimethyl-4-(2-phenylethyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 3457513
methyl (6aR,11bS)-3-[(Z)-4-[tert-butyl(dimethyl)silyl]oxy-2-iodobut-2-enyl]-1,2,3a,4,6a,7-hexahydropyrrolo[2,3-d]carbazole-6-carboxylate
CID 134834931

Frequently Asked Questions

What is the IUPAC name of ethyl (6aR,11bS)-3-acetyl-5-hydroxy-1,2,3a,4,6a,7-hexahydropyrrolo[2,3-d]carbazole-6-carboxylate?
The IUPAC name of ethyl (6aR,11bS)-3-acetyl-5-hydroxy-1,2,3a,4,6a,7-hexahydropyrrolo[2,3-d]carbazole-6-carboxylate (CID 101116718) is ethyl (6aR,11bS)-3-acetyl-5-hydroxy-1,2,3a,4,6a,7-hexahydropyrrolo[2,3-d]carbazole-6-carboxylate.
What is the SMILES notation for ethyl (6aR,11bS)-3-acetyl-5-hydroxy-1,2,3a,4,6a,7-hexahydropyrrolo[2,3-d]carbazole-6-carboxylate?
The canonical SMILES for ethyl (6aR,11bS)-3-acetyl-5-hydroxy-1,2,3a,4,6a,7-hexahydropyrrolo[2,3-d]carbazole-6-carboxylate is CCOC(=O)C1=C(O)CC2N(C(C)=O)CC[C@@]23c2ccccc2N[C@@H]13.
What is the InChIKey of ethyl (6aR,11bS)-3-acetyl-5-hydroxy-1,2,3a,4,6a,7-hexahydropyrrolo[2,3-d]carbazole-6-carboxylate?
The InChIKey is QFWBASVMFOIMTR-IYSUZNMVSA-N. The full InChI is InChI=1S/C19H22N2O4/c1-3-25-18(24)16-14(23)10-15-19(8-9-21(15)11(2)22)12-6-4-5-7-13(12)20-17(16)19/h4-7,15,17,20,23H,3,8-10H2,1-2H3/t15?,17-,19+/m0/s1.
What are the key properties of ethyl (6aR,11bS)-3-acetyl-5-hydroxy-1,2,3a,4,6a,7-hexahydropyrrolo[2,3-d]carbazole-6-carboxylate?
ethyl (6aR,11bS)-3-acetyl-5-hydroxy-1,2,3a,4,6a,7-hexahydropyrrolo[2,3-d]carbazole-6-carboxylate has a molecular weight of 342.40 g/mol, XLogP of 2.12, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (6aR,11bS)-3-acetyl-5-hydroxy-1,2,3a,4,6a,7-hexahydropyrrolo[2,3-d]carbazole-6-carboxylate is sourced from PubChem (CID 101116718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).