dimethyl (4aR,11cS)-7-methyl-2,3,4,4a,6,11c-hexahydro-1H-benzo[c]carbazole-5,5-dicarboxylate

C21H25NO4 — CID 11485043

IUPACdimethyl (4aR,11cS)-7-methyl-2,3,4,4a,6,11c-hexahydro-1H-benzo[c]carbazole-5,5-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)Cc2c(c3ccccc3n2C)[C@H]2CCCC[C@H]21
InChIInChI=1S/C21H25NO4/c1-22-16-11-7-5-9-14(16)18-13-8-4-6-10-15(13)21(12-17(18)22,19(23)25-2)20(24)26-3/h5,7,9,11,13,15H,4,6,8,10,12H2,1-3H3/t13-,15+/m0/s1
InChIKeyBKVITMLKDJMTLV-DZGCQCFKSA-N
MW355.43 g/mol
LogP3.34
Rot. Bonds2

About dimethyl (4aR,11cS)-7-methyl-2,3,4,4a,6,11c-hexahydro-1H-benzo[c]carbazole-5,5-dicarboxylate

dimethyl (4aR,11cS)-7-methyl-2,3,4,4a,6,11c-hexahydro-1H-benzo[c]carbazole-5,5-dicarboxylate (PubChem CID 11485043) has the molecular formula C21H25NO4 and a molecular weight of 355.43 g/mol. Its IUPAC name is dimethyl (4aR,11cS)-7-methyl-2,3,4,4a,6,11c-hexahydro-1H-benzo[c]carbazole-5,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl (4aR,11cS)-7-methyl-2,3,4,4a,6,11c-hexahydro-1H-benzo[c]carbazole-5,5-dicarboxylate
PubChem CID11485043
Molecular FormulaC21H25NO4
Molecular Weight355.43 g/mol
Exact Mass355.18
IUPAC Namedimethyl (4aR,11cS)-7-methyl-2,3,4,4a,6,11c-hexahydro-1H-benzo[c]carbazole-5,5-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)Cc2c(c3ccccc3n2C)[C@H]2CCCC[C@H]21
InChIInChI=1S/C21H25NO4/c1-22-16-11-7-5-9-14(16)18-13-8-4-6-10-15(13)21(12-17(18)22,19(23)25-2)20(24)26-3/h5,7,9,11,13,15H,4,6,8,10,12H2,1-3H3/t13-,15+/m0/s1
InChIKeyBKVITMLKDJMTLV-DZGCQCFKSA-N
XLogP3.34
TPSA57.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.43
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dimethyl (4aR,11cS)-7-methyl-2,3,4,4a,6,11c-hexahydro-1H-benzo[c]carbazole-5,5-dicarboxylate?
The IUPAC name of dimethyl (4aR,11cS)-7-methyl-2,3,4,4a,6,11c-hexahydro-1H-benzo[c]carbazole-5,5-dicarboxylate (CID 11485043) is dimethyl (4aR,11cS)-7-methyl-2,3,4,4a,6,11c-hexahydro-1H-benzo[c]carbazole-5,5-dicarboxylate.
What is the SMILES notation for dimethyl (4aR,11cS)-7-methyl-2,3,4,4a,6,11c-hexahydro-1H-benzo[c]carbazole-5,5-dicarboxylate?
The canonical SMILES for dimethyl (4aR,11cS)-7-methyl-2,3,4,4a,6,11c-hexahydro-1H-benzo[c]carbazole-5,5-dicarboxylate is COC(=O)C1(C(=O)OC)Cc2c(c3ccccc3n2C)[C@H]2CCCC[C@H]21.
What is the InChIKey of dimethyl (4aR,11cS)-7-methyl-2,3,4,4a,6,11c-hexahydro-1H-benzo[c]carbazole-5,5-dicarboxylate?
The InChIKey is BKVITMLKDJMTLV-DZGCQCFKSA-N. The full InChI is InChI=1S/C21H25NO4/c1-22-16-11-7-5-9-14(16)18-13-8-4-6-10-15(13)21(12-17(18)22,19(23)25-2)20(24)26-3/h5,7,9,11,13,15H,4,6,8,10,12H2,1-3H3/t13-,15+/m0/s1.
What are the key properties of dimethyl (4aR,11cS)-7-methyl-2,3,4,4a,6,11c-hexahydro-1H-benzo[c]carbazole-5,5-dicarboxylate?
dimethyl (4aR,11cS)-7-methyl-2,3,4,4a,6,11c-hexahydro-1H-benzo[c]carbazole-5,5-dicarboxylate has a molecular weight of 355.43 g/mol, XLogP of 3.34, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (4aR,11cS)-7-methyl-2,3,4,4a,6,11c-hexahydro-1H-benzo[c]carbazole-5,5-dicarboxylate is sourced from PubChem (CID 11485043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).