methyl (3aS,5R,11bR)-5-propanoyl-2,3,3a,4,5,7-hexahydro-1H-pyrrolo[2,3-d]carbazole-6-carboxylate

C19H22N2O3 — CID 10829989

IUPACmethyl (3aS,5R,11bR)-5-propanoyl-2,3,3a,4,5,7-hexahydro-1H-pyrrolo[2,3-d]carbazole-6-carboxylate
SMILESCCC(=O)[C@@H]1C[C@@H]2NCC[C@]23C(=C1C(=O)OC)Nc1ccccc13
InChIInChI=1S/C19H22N2O3/c1-3-14(22)11-10-15-19(8-9-20-15)12-6-4-5-7-13(12)21-17(19)16(11)18(23)24-2/h4-7,11,15,20-21H,3,8-10H2,1-2H3/t11-,15-,19+/m0/s1
InChIKeyCRBDSBIWQPQFBA-SGJUXQJHSA-N
MW326.40 g/mol
LogP2.14
Rot. Bonds3

About methyl (3aS,5R,11bR)-5-propanoyl-2,3,3a,4,5,7-hexahydro-1H-pyrrolo[2,3-d]carbazole-6-carboxylate

methyl (3aS,5R,11bR)-5-propanoyl-2,3,3a,4,5,7-hexahydro-1H-pyrrolo[2,3-d]carbazole-6-carboxylate (PubChem CID 10829989) has the molecular formula C19H22N2O3 and a molecular weight of 326.40 g/mol. Its IUPAC name is methyl (3aS,5R,11bR)-5-propanoyl-2,3,3a,4,5,7-hexahydro-1H-pyrrolo[2,3-d]carbazole-6-carboxylate.

Molecular Properties

Compound Namemethyl (3aS,5R,11bR)-5-propanoyl-2,3,3a,4,5,7-hexahydro-1H-pyrrolo[2,3-d]carbazole-6-carboxylate
PubChem CID10829989
Molecular FormulaC19H22N2O3
Molecular Weight326.40 g/mol
Exact Mass326.16
IUPAC Namemethyl (3aS,5R,11bR)-5-propanoyl-2,3,3a,4,5,7-hexahydro-1H-pyrrolo[2,3-d]carbazole-6-carboxylate
SMILESCCC(=O)[C@@H]1C[C@@H]2NCC[C@]23C(=C1C(=O)OC)Nc1ccccc13
InChIInChI=1S/C19H22N2O3/c1-3-14(22)11-10-15-19(8-9-20-15)12-6-4-5-7-13(12)21-17(19)16(11)18(23)24-2/h4-7,11,15,20-21H,3,8-10H2,1-2H3/t11-,15-,19+/m0/s1
InChIKeyCRBDSBIWQPQFBA-SGJUXQJHSA-N
XLogP2.14
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.40
LogP ≤ 52.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze methyl (3aS,5R,11bR)-5-propanoyl-2,3,3a,4,5,7-hexahydro-1H-pyrrolo[2,3-d]carbazole-6-carboxylate with MolForge

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Related Compounds

methyl (1R,11R,12S,17S)-12-ethyl-12-hydroxy-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6,9-tetraene-10-carboxylate
CID 10860758
5-O-ethyl 6-O-methyl (3aS,5S,11bR)-3-benzyl-1,2,3a,4,5,7-hexahydropyrrolo[2,3-d]carbazole-5,6-dicarboxylate
CID 11796983
methyl spiro[8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6,9-tetraene-12,1'-cyclopropane]-10-carboxylate
CID 162866045
methyl (1R,11R,17R)-spiro[8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6,9-tetraene-12,1'-cyclopropane]-10-carboxylate
CID 162866047
methyl (2S,3aS,5S,11bR)-3-benzyl-5-but-1-en-2-yl-2-carbamoyl-1,2,3a,4,5,7-hexahydropyrrolo[2,3-d]carbazole-6-carboxylate
CID 10837560
methyl (1R,5S,6R,8R,9S,10S)-8-ethyl-8-hydroxy-4,13-diazahexacyclo[10.7.0.01,5.04,9.06,10.014,19]nonadeca-11,14,16,18-tetraene-11-carboxylate
CID 98507674
methyl (1R,11S,12E,17S)-12-ethylidene-14-methyl-8-aza-14-azoniapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6,9-tetraene-10-carboxylate
CID 167996038
methyl (1R,11S,12E,17S)-12-ethylidene-8-aza-14-azoniapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6,9-tetraene-10-carboxylate
CID 135398013
methyl (1R,11S,12S,17S)-12-(2-hydroxyethyl)-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6,9-tetraene-10-carboxylate
CID 163022249
methyl 12-acetyl-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6,9-tetraene-10-carboxylate
CID 75249768
methyl (1S,11R,17R)-12-ethylidene-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6,9-tetraene-10-carboxylate
CID 162899060
methyl (12S)-12-ethyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,9-tetraene-10-carboxylate
CID 139291855

Frequently Asked Questions

What is the IUPAC name of methyl (3aS,5R,11bR)-5-propanoyl-2,3,3a,4,5,7-hexahydro-1H-pyrrolo[2,3-d]carbazole-6-carboxylate?
The IUPAC name of methyl (3aS,5R,11bR)-5-propanoyl-2,3,3a,4,5,7-hexahydro-1H-pyrrolo[2,3-d]carbazole-6-carboxylate (CID 10829989) is methyl (3aS,5R,11bR)-5-propanoyl-2,3,3a,4,5,7-hexahydro-1H-pyrrolo[2,3-d]carbazole-6-carboxylate.
What is the SMILES notation for methyl (3aS,5R,11bR)-5-propanoyl-2,3,3a,4,5,7-hexahydro-1H-pyrrolo[2,3-d]carbazole-6-carboxylate?
The canonical SMILES for methyl (3aS,5R,11bR)-5-propanoyl-2,3,3a,4,5,7-hexahydro-1H-pyrrolo[2,3-d]carbazole-6-carboxylate is CCC(=O)[C@@H]1C[C@@H]2NCC[C@]23C(=C1C(=O)OC)Nc1ccccc13.
What is the InChIKey of methyl (3aS,5R,11bR)-5-propanoyl-2,3,3a,4,5,7-hexahydro-1H-pyrrolo[2,3-d]carbazole-6-carboxylate?
The InChIKey is CRBDSBIWQPQFBA-SGJUXQJHSA-N. The full InChI is InChI=1S/C19H22N2O3/c1-3-14(22)11-10-15-19(8-9-20-15)12-6-4-5-7-13(12)21-17(19)16(11)18(23)24-2/h4-7,11,15,20-21H,3,8-10H2,1-2H3/t11-,15-,19+/m0/s1.
What are the key properties of methyl (3aS,5R,11bR)-5-propanoyl-2,3,3a,4,5,7-hexahydro-1H-pyrrolo[2,3-d]carbazole-6-carboxylate?
methyl (3aS,5R,11bR)-5-propanoyl-2,3,3a,4,5,7-hexahydro-1H-pyrrolo[2,3-d]carbazole-6-carboxylate has a molecular weight of 326.40 g/mol, XLogP of 2.14, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3aS,5R,11bR)-5-propanoyl-2,3,3a,4,5,7-hexahydro-1H-pyrrolo[2,3-d]carbazole-6-carboxylate is sourced from PubChem (CID 10829989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).