methyl (3aS,5R,11bR)-3-benzyl-5-(2-methoxyphenyl)-1,2,3a,4,5,7-hexahydropyrrolo[2,3-d]carbazole-6-carboxylate

C30H30N2O3 — CID 10600294

IUPACmethyl (3aS,5R,11bR)-3-benzyl-5-(2-methoxyphenyl)-1,2,3a,4,5,7-hexahydropyrrolo[2,3-d]carbazole-6-carboxylate
SMILESCOC(=O)C1=C2Nc3ccccc3[C@@]23CCN(Cc2ccccc2)[C@H]3C[C@@H]1c1ccccc1OC
InChIInChI=1S/C30H30N2O3/c1-34-25-15-9-6-12-21(25)22-18-26-30(16-17-32(26)19-20-10-4-3-5-11-20)23-13-7-8-14-24(23)31-28(30)27(22)29(33)35-2/h3-15,22,26,31H,16-19H2,1-2H3/t22-,26+,30-/m1/s1
InChIKeyUXJZWDIWONHRPT-WHOFMZINSA-N
MW466.58 g/mol
LogP5.25
Rot. Bonds5

About methyl (3aS,5R,11bR)-3-benzyl-5-(2-methoxyphenyl)-1,2,3a,4,5,7-hexahydropyrrolo[2,3-d]carbazole-6-carboxylate

methyl (3aS,5R,11bR)-3-benzyl-5-(2-methoxyphenyl)-1,2,3a,4,5,7-hexahydropyrrolo[2,3-d]carbazole-6-carboxylate (PubChem CID 10600294) has the molecular formula C30H30N2O3 and a molecular weight of 466.58 g/mol. Its IUPAC name is methyl (3aS,5R,11bR)-3-benzyl-5-(2-methoxyphenyl)-1,2,3a,4,5,7-hexahydropyrrolo[2,3-d]carbazole-6-carboxylate.

Molecular Properties

Compound Namemethyl (3aS,5R,11bR)-3-benzyl-5-(2-methoxyphenyl)-1,2,3a,4,5,7-hexahydropyrrolo[2,3-d]carbazole-6-carboxylate
PubChem CID10600294
Molecular FormulaC30H30N2O3
Molecular Weight466.58 g/mol
Exact Mass466.23
IUPAC Namemethyl (3aS,5R,11bR)-3-benzyl-5-(2-methoxyphenyl)-1,2,3a,4,5,7-hexahydropyrrolo[2,3-d]carbazole-6-carboxylate
SMILESCOC(=O)C1=C2Nc3ccccc3[C@@]23CCN(Cc2ccccc2)[C@H]3C[C@@H]1c1ccccc1OC
InChIInChI=1S/C30H30N2O3/c1-34-25-15-9-6-12-21(25)22-18-26-30(16-17-32(26)19-20-10-4-3-5-11-20)23-13-7-8-14-24(23)31-28(30)27(22)29(33)35-2/h3-15,22,26,31H,16-19H2,1-2H3/t22-,26+,30-/m1/s1
InChIKeyUXJZWDIWONHRPT-WHOFMZINSA-N
XLogP5.25
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.58
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl (5S,11bR)-3-benzyl-5-(furan-3-yl)-1,2,3a,4,5,7-hexahydropyrrolo[2,3-d]carbazole-6-carboxylate
CID 5467555
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 (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 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 (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
methyl (3aS,4R,11bS)-4-acetyl-3-benzyl-4-(3-methoxy-3-oxopropyl)-2,3a,5,7-tetrahydro-1H-pyrrolo[2,3-d]carbazole-6-carboxylate
CID 10553023
methyl (2S,3aS,5R,11bR)-3-benzyl-2-carbamoyl-5-methyl-1,2,3a,4,5,7-hexahydropyrrolo[2,3-d]carbazole-6-carboxylate
CID 10788122
methyl (3aS,4S,11bS)-3-benzyl-4-[(2S)-3-bromo-2-hydroxy-2-(2-methyl-1,3-dioxolan-2-yl)propyl]-1,2,3a,4,5,7-hexahydropyrrolo[2,3-d]carbazole-6-carboxylate
CID 25034167
methyl (3aR,11bS)-3-benzyl-4-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]-1,2,3a,4,5,7-hexahydropyrrolo[2,3-d]carbazole-6-carboxylate
CID 11114543
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 (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

Frequently Asked Questions

What is the IUPAC name of methyl (3aS,5R,11bR)-3-benzyl-5-(2-methoxyphenyl)-1,2,3a,4,5,7-hexahydropyrrolo[2,3-d]carbazole-6-carboxylate?
The IUPAC name of methyl (3aS,5R,11bR)-3-benzyl-5-(2-methoxyphenyl)-1,2,3a,4,5,7-hexahydropyrrolo[2,3-d]carbazole-6-carboxylate (CID 10600294) is methyl (3aS,5R,11bR)-3-benzyl-5-(2-methoxyphenyl)-1,2,3a,4,5,7-hexahydropyrrolo[2,3-d]carbazole-6-carboxylate.
What is the SMILES notation for methyl (3aS,5R,11bR)-3-benzyl-5-(2-methoxyphenyl)-1,2,3a,4,5,7-hexahydropyrrolo[2,3-d]carbazole-6-carboxylate?
The canonical SMILES for methyl (3aS,5R,11bR)-3-benzyl-5-(2-methoxyphenyl)-1,2,3a,4,5,7-hexahydropyrrolo[2,3-d]carbazole-6-carboxylate is COC(=O)C1=C2Nc3ccccc3[C@@]23CCN(Cc2ccccc2)[C@H]3C[C@@H]1c1ccccc1OC.
What is the InChIKey of methyl (3aS,5R,11bR)-3-benzyl-5-(2-methoxyphenyl)-1,2,3a,4,5,7-hexahydropyrrolo[2,3-d]carbazole-6-carboxylate?
The InChIKey is UXJZWDIWONHRPT-WHOFMZINSA-N. The full InChI is InChI=1S/C30H30N2O3/c1-34-25-15-9-6-12-21(25)22-18-26-30(16-17-32(26)19-20-10-4-3-5-11-20)23-13-7-8-14-24(23)31-28(30)27(22)29(33)35-2/h3-15,22,26,31H,16-19H2,1-2H3/t22-,26+,30-/m1/s1.
What are the key properties of methyl (3aS,5R,11bR)-3-benzyl-5-(2-methoxyphenyl)-1,2,3a,4,5,7-hexahydropyrrolo[2,3-d]carbazole-6-carboxylate?
methyl (3aS,5R,11bR)-3-benzyl-5-(2-methoxyphenyl)-1,2,3a,4,5,7-hexahydropyrrolo[2,3-d]carbazole-6-carboxylate has a molecular weight of 466.58 g/mol, XLogP of 5.25, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3aS,5R,11bR)-3-benzyl-5-(2-methoxyphenyl)-1,2,3a,4,5,7-hexahydropyrrolo[2,3-d]carbazole-6-carboxylate is sourced from PubChem (CID 10600294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).