(3aS,10cS)-2-methyl-4-phenyl-3,3a,4,5,6,10c-hexahydro-1H-pyrrolo[3,4-c]carbazole;(E)-but-2-enedioic acid

C25H26N2O4 — CID 70288741

IUPAC(3aS,10cS)-2-methyl-4-phenyl-3,3a,4,5,6,10c-hexahydro-1H-pyrrolo[3,4-c]carbazole;(E)-but-2-enedioic acid
SMILESCN1C[C@@H]2c3c([nH]c4ccccc34)CC(c3ccccc3)[C@@H]2C1.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C21H22N2.C4H4O4/c1-23-12-17-16(14-7-3-2-4-8-14)11-20-21(18(17)13-23)15-9-5-6-10-19(15)22-20;5-3(6)1-2-4(7)8/h2-10,16-18,22H,11-13H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1+/t16?,17-,18-;/m0./s1
InChIKeyKXEDJKYYHFFLCR-XEWUUMHOSA-N
MW418.49 g/mol
LogP3.86
Rot. Bonds3

About (3aS,10cS)-2-methyl-4-phenyl-3,3a,4,5,6,10c-hexahydro-1H-pyrrolo[3,4-c]carbazole;(E)-but-2-enedioic acid

(3aS,10cS)-2-methyl-4-phenyl-3,3a,4,5,6,10c-hexahydro-1H-pyrrolo[3,4-c]carbazole;(E)-but-2-enedioic acid (PubChem CID 70288741) has the molecular formula C25H26N2O4 and a molecular weight of 418.49 g/mol. Its IUPAC name is (3aS,10cS)-2-methyl-4-phenyl-3,3a,4,5,6,10c-hexahydro-1H-pyrrolo[3,4-c]carbazole;(E)-but-2-enedioic acid.

Molecular Properties

Compound Name(3aS,10cS)-2-methyl-4-phenyl-3,3a,4,5,6,10c-hexahydro-1H-pyrrolo[3,4-c]carbazole;(E)-but-2-enedioic acid
PubChem CID70288741
Molecular FormulaC25H26N2O4
Molecular Weight418.49 g/mol
Exact Mass418.19
IUPAC Name(3aS,10cS)-2-methyl-4-phenyl-3,3a,4,5,6,10c-hexahydro-1H-pyrrolo[3,4-c]carbazole;(E)-but-2-enedioic acid
SMILESCN1C[C@@H]2c3c([nH]c4ccccc34)CC(c3ccccc3)[C@@H]2C1.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C21H22N2.C4H4O4/c1-23-12-17-16(14-7-3-2-4-8-14)11-20-21(18(17)13-23)15-9-5-6-10-19(15)22-20;5-3(6)1-2-4(7)8/h2-10,16-18,22H,11-13H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1+/t16?,17-,18-;/m0./s1
InChIKeyKXEDJKYYHFFLCR-XEWUUMHOSA-N
XLogP3.86
TPSA93.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.49
LogP ≤ 53.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3aS,10cS)-2-methyl-4-phenyl-3,3a,4,5,6,10c-hexahydro-1H-pyrrolo[3,4-c]carbazole;(E)-but-2-enedioic acid?
The IUPAC name of (3aS,10cS)-2-methyl-4-phenyl-3,3a,4,5,6,10c-hexahydro-1H-pyrrolo[3,4-c]carbazole;(E)-but-2-enedioic acid (CID 70288741) is (3aS,10cS)-2-methyl-4-phenyl-3,3a,4,5,6,10c-hexahydro-1H-pyrrolo[3,4-c]carbazole;(E)-but-2-enedioic acid.
What is the SMILES notation for (3aS,10cS)-2-methyl-4-phenyl-3,3a,4,5,6,10c-hexahydro-1H-pyrrolo[3,4-c]carbazole;(E)-but-2-enedioic acid?
The canonical SMILES for (3aS,10cS)-2-methyl-4-phenyl-3,3a,4,5,6,10c-hexahydro-1H-pyrrolo[3,4-c]carbazole;(E)-but-2-enedioic acid is CN1C[C@@H]2c3c([nH]c4ccccc34)CC(c3ccccc3)[C@@H]2C1.O=C(O)/C=C/C(=O)O.
What is the InChIKey of (3aS,10cS)-2-methyl-4-phenyl-3,3a,4,5,6,10c-hexahydro-1H-pyrrolo[3,4-c]carbazole;(E)-but-2-enedioic acid?
The InChIKey is KXEDJKYYHFFLCR-XEWUUMHOSA-N. The full InChI is InChI=1S/C21H22N2.C4H4O4/c1-23-12-17-16(14-7-3-2-4-8-14)11-20-21(18(17)13-23)15-9-5-6-10-19(15)22-20;5-3(6)1-2-4(7)8/h2-10,16-18,22H,11-13H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1+/t16?,17-,18-;/m0./s1.
What are the key properties of (3aS,10cS)-2-methyl-4-phenyl-3,3a,4,5,6,10c-hexahydro-1H-pyrrolo[3,4-c]carbazole;(E)-but-2-enedioic acid?
(3aS,10cS)-2-methyl-4-phenyl-3,3a,4,5,6,10c-hexahydro-1H-pyrrolo[3,4-c]carbazole;(E)-but-2-enedioic acid has a molecular weight of 418.49 g/mol, XLogP of 3.86, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,10cS)-2-methyl-4-phenyl-3,3a,4,5,6,10c-hexahydro-1H-pyrrolo[3,4-c]carbazole;(E)-but-2-enedioic acid is sourced from PubChem (CID 70288741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).