methyl (3aS,4R,10cR)-1,3-dioxo-2-phenyl-4,5,6,10c-tetrahydro-3aH-pyrrolo[3,4-c]carbazole-4-carboxylate

C22H18N2O4 — CID 15632888

IUPACmethyl (3aS,4R,10cR)-1,3-dioxo-2-phenyl-4,5,6,10c-tetrahydro-3aH-pyrrolo[3,4-c]carbazole-4-carboxylate
SMILESCOC(=O)[C@@H]1Cc2[nH]c3ccccc3c2[C@@H]2C(=O)N(c3ccccc3)C(=O)[C@H]12
InChIInChI=1S/C22H18N2O4/c1-28-22(27)14-11-16-17(13-9-5-6-10-15(13)23-16)19-18(14)20(25)24(21(19)26)12-7-3-2-4-8-12/h2-10,14,18-19,23H,11H2,1H3/t14-,18-,19+/m1/s1
InChIKeyTXRAIYBYUKRKEC-ZMYBRWDISA-N
MW374.40 g/mol
LogP2.79
Rot. Bonds2

About methyl (3aS,4R,10cR)-1,3-dioxo-2-phenyl-4,5,6,10c-tetrahydro-3aH-pyrrolo[3,4-c]carbazole-4-carboxylate

methyl (3aS,4R,10cR)-1,3-dioxo-2-phenyl-4,5,6,10c-tetrahydro-3aH-pyrrolo[3,4-c]carbazole-4-carboxylate (PubChem CID 15632888) has the molecular formula C22H18N2O4 and a molecular weight of 374.40 g/mol. Its IUPAC name is methyl (3aS,4R,10cR)-1,3-dioxo-2-phenyl-4,5,6,10c-tetrahydro-3aH-pyrrolo[3,4-c]carbazole-4-carboxylate.

Molecular Properties

Compound Namemethyl (3aS,4R,10cR)-1,3-dioxo-2-phenyl-4,5,6,10c-tetrahydro-3aH-pyrrolo[3,4-c]carbazole-4-carboxylate
PubChem CID15632888
Molecular FormulaC22H18N2O4
Molecular Weight374.40 g/mol
Exact Mass374.13
IUPAC Namemethyl (3aS,4R,10cR)-1,3-dioxo-2-phenyl-4,5,6,10c-tetrahydro-3aH-pyrrolo[3,4-c]carbazole-4-carboxylate
SMILESCOC(=O)[C@@H]1Cc2[nH]c3ccccc3c2[C@@H]2C(=O)N(c3ccccc3)C(=O)[C@H]12
InChIInChI=1S/C22H18N2O4/c1-28-22(27)14-11-16-17(13-9-5-6-10-15(13)23-16)19-18(14)20(25)24(21(19)26)12-7-3-2-4-8-12/h2-10,14,18-19,23H,11H2,1H3/t14-,18-,19+/m1/s1
InChIKeyTXRAIYBYUKRKEC-ZMYBRWDISA-N
XLogP2.79
TPSA79.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.40
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (3aS,4R,10cR)-1,3-dioxo-2-phenyl-4,5,6,10c-tetrahydro-3aH-pyrrolo[3,4-c]carbazole-4-carboxylate?
The IUPAC name of methyl (3aS,4R,10cR)-1,3-dioxo-2-phenyl-4,5,6,10c-tetrahydro-3aH-pyrrolo[3,4-c]carbazole-4-carboxylate (CID 15632888) is methyl (3aS,4R,10cR)-1,3-dioxo-2-phenyl-4,5,6,10c-tetrahydro-3aH-pyrrolo[3,4-c]carbazole-4-carboxylate.
What is the SMILES notation for methyl (3aS,4R,10cR)-1,3-dioxo-2-phenyl-4,5,6,10c-tetrahydro-3aH-pyrrolo[3,4-c]carbazole-4-carboxylate?
The canonical SMILES for methyl (3aS,4R,10cR)-1,3-dioxo-2-phenyl-4,5,6,10c-tetrahydro-3aH-pyrrolo[3,4-c]carbazole-4-carboxylate is COC(=O)[C@@H]1Cc2[nH]c3ccccc3c2[C@@H]2C(=O)N(c3ccccc3)C(=O)[C@H]12.
What is the InChIKey of methyl (3aS,4R,10cR)-1,3-dioxo-2-phenyl-4,5,6,10c-tetrahydro-3aH-pyrrolo[3,4-c]carbazole-4-carboxylate?
The InChIKey is TXRAIYBYUKRKEC-ZMYBRWDISA-N. The full InChI is InChI=1S/C22H18N2O4/c1-28-22(27)14-11-16-17(13-9-5-6-10-15(13)23-16)19-18(14)20(25)24(21(19)26)12-7-3-2-4-8-12/h2-10,14,18-19,23H,11H2,1H3/t14-,18-,19+/m1/s1.
What are the key properties of methyl (3aS,4R,10cR)-1,3-dioxo-2-phenyl-4,5,6,10c-tetrahydro-3aH-pyrrolo[3,4-c]carbazole-4-carboxylate?
methyl (3aS,4R,10cR)-1,3-dioxo-2-phenyl-4,5,6,10c-tetrahydro-3aH-pyrrolo[3,4-c]carbazole-4-carboxylate has a molecular weight of 374.40 g/mol, XLogP of 2.79, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3aS,4R,10cR)-1,3-dioxo-2-phenyl-4,5,6,10c-tetrahydro-3aH-pyrrolo[3,4-c]carbazole-4-carboxylate is sourced from PubChem (CID 15632888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).