benzyl (3aR,6aS,11bS)-7-benzyl-5-methylidene-1,2,3a,4,6,6a-hexahydropyrrolo[2,3-d]carbazole-3-carboxylate

C30H30N2O2 — CID 42604404

IUPACbenzyl (3aR,6aS,11bS)-7-benzyl-5-methylidene-1,2,3a,4,6,6a-hexahydropyrrolo[2,3-d]carbazole-3-carboxylate
SMILESC=C1C[C@@H]2N(Cc3ccccc3)c3ccccc3[C@@]23CCN(C(=O)OCc2ccccc2)[C@@H]3C1
InChIInChI=1S/C30H30N2O2/c1-22-18-27-30(16-17-31(27)29(33)34-21-24-12-6-3-7-13-24)25-14-8-9-15-26(25)32(28(30)19-22)20-23-10-4-2-5-11-23/h2-15,27-28H,1,16-21H2/t27-,28+,30-/m1/s1
InChIKeyJUWKOJYCLSXIOS-OYKXOOMRSA-N
MW450.58 g/mol
LogP6.07
Rot. Bonds4

About benzyl (3aR,6aS,11bS)-7-benzyl-5-methylidene-1,2,3a,4,6,6a-hexahydropyrrolo[2,3-d]carbazole-3-carboxylate

benzyl (3aR,6aS,11bS)-7-benzyl-5-methylidene-1,2,3a,4,6,6a-hexahydropyrrolo[2,3-d]carbazole-3-carboxylate (PubChem CID 42604404) has the molecular formula C30H30N2O2 and a molecular weight of 450.58 g/mol. Its IUPAC name is benzyl (3aR,6aS,11bS)-7-benzyl-5-methylidene-1,2,3a,4,6,6a-hexahydropyrrolo[2,3-d]carbazole-3-carboxylate.

Molecular Properties

Compound Namebenzyl (3aR,6aS,11bS)-7-benzyl-5-methylidene-1,2,3a,4,6,6a-hexahydropyrrolo[2,3-d]carbazole-3-carboxylate
PubChem CID42604404
Molecular FormulaC30H30N2O2
Molecular Weight450.58 g/mol
Exact Mass450.23
IUPAC Namebenzyl (3aR,6aS,11bS)-7-benzyl-5-methylidene-1,2,3a,4,6,6a-hexahydropyrrolo[2,3-d]carbazole-3-carboxylate
SMILESC=C1C[C@@H]2N(Cc3ccccc3)c3ccccc3[C@@]23CCN(C(=O)OCc2ccccc2)[C@@H]3C1
InChIInChI=1S/C30H30N2O2/c1-22-18-27-30(16-17-31(27)29(33)34-21-24-12-6-3-7-13-24)25-14-8-9-15-26(25)32(28(30)19-22)20-23-10-4-2-5-11-23/h2-15,27-28H,1,16-21H2/t27-,28+,30-/m1/s1
InChIKeyJUWKOJYCLSXIOS-OYKXOOMRSA-N
XLogP6.07
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.58
LogP ≤ 56.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of benzyl (3aR,6aS,11bS)-7-benzyl-5-methylidene-1,2,3a,4,6,6a-hexahydropyrrolo[2,3-d]carbazole-3-carboxylate?
The IUPAC name of benzyl (3aR,6aS,11bS)-7-benzyl-5-methylidene-1,2,3a,4,6,6a-hexahydropyrrolo[2,3-d]carbazole-3-carboxylate (CID 42604404) is benzyl (3aR,6aS,11bS)-7-benzyl-5-methylidene-1,2,3a,4,6,6a-hexahydropyrrolo[2,3-d]carbazole-3-carboxylate.
What is the SMILES notation for benzyl (3aR,6aS,11bS)-7-benzyl-5-methylidene-1,2,3a,4,6,6a-hexahydropyrrolo[2,3-d]carbazole-3-carboxylate?
The canonical SMILES for benzyl (3aR,6aS,11bS)-7-benzyl-5-methylidene-1,2,3a,4,6,6a-hexahydropyrrolo[2,3-d]carbazole-3-carboxylate is C=C1C[C@@H]2N(Cc3ccccc3)c3ccccc3[C@@]23CCN(C(=O)OCc2ccccc2)[C@@H]3C1.
What is the InChIKey of benzyl (3aR,6aS,11bS)-7-benzyl-5-methylidene-1,2,3a,4,6,6a-hexahydropyrrolo[2,3-d]carbazole-3-carboxylate?
The InChIKey is JUWKOJYCLSXIOS-OYKXOOMRSA-N. The full InChI is InChI=1S/C30H30N2O2/c1-22-18-27-30(16-17-31(27)29(33)34-21-24-12-6-3-7-13-24)25-14-8-9-15-26(25)32(28(30)19-22)20-23-10-4-2-5-11-23/h2-15,27-28H,1,16-21H2/t27-,28+,30-/m1/s1.
What are the key properties of benzyl (3aR,6aS,11bS)-7-benzyl-5-methylidene-1,2,3a,4,6,6a-hexahydropyrrolo[2,3-d]carbazole-3-carboxylate?
benzyl (3aR,6aS,11bS)-7-benzyl-5-methylidene-1,2,3a,4,6,6a-hexahydropyrrolo[2,3-d]carbazole-3-carboxylate has a molecular weight of 450.58 g/mol, XLogP of 6.07, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (3aR,6aS,11bS)-7-benzyl-5-methylidene-1,2,3a,4,6,6a-hexahydropyrrolo[2,3-d]carbazole-3-carboxylate is sourced from PubChem (CID 42604404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).