4a,5,5a,7,8,13a,15,15a,15b,16-decahydro-2H-4,6-methanoindolo[3,2,1-ij]oxepino[2,3,4-de]pyrrolo[2,3-h]quinolin-14-one;1-(3-carboxyphenyl)-2,5-dimethylpyrrole-3-carboxylic acid

C35H35N3O6 — CID 5458343

IUPAC4a,5,5a,7,8,13a,15,15a,15b,16-decahydro-2H-4,6-methanoindolo[3,2,1-ij]oxepino[2,3,4-de]pyrrolo[2,3-h]quinolin-14-one;1-(3-carboxyphenyl)-2,5-dimethylpyrrole-3-carboxylic acid
SMILESCc1cc(C(=O)O)c(C)n1-c1cccc(C(=O)O)c1.O=C1CC2OCC=C3CN4CCC56c7ccccc7N1C5C2C3CC46
InChIInChI=1S/C21H22N2O2.C14H13NO4/c24-18-10-16-19-13-9-17-21(6-7-22(17)11-12(13)5-8-25-16)14-3-1-2-4-15(14)23(18)20(19)21;1-8-6-12(14(18)19)9(2)15(8)11-5-3-4-10(7-11)13(16)17/h1-5,13,16-17,19-20H,6-11H2;3-7H,1-2H3,(H,16,17)(H,18,19)
InChIKeyKTZBSILKJZMURY-UHFFFAOYSA-N
MW593.68 g/mol
LogP4.58
Rot. Bonds3

About 4a,5,5a,7,8,13a,15,15a,15b,16-decahydro-2H-4,6-methanoindolo[3,2,1-ij]oxepino[2,3,4-de]pyrrolo[2,3-h]quinolin-14-one;1-(3-carboxyphenyl)-2,5-dimethylpyrrole-3-carboxylic acid

4a,5,5a,7,8,13a,15,15a,15b,16-decahydro-2H-4,6-methanoindolo[3,2,1-ij]oxepino[2,3,4-de]pyrrolo[2,3-h]quinolin-14-one;1-(3-carboxyphenyl)-2,5-dimethylpyrrole-3-carboxylic acid (PubChem CID 5458343) has the molecular formula C35H35N3O6 and a molecular weight of 593.68 g/mol. Its IUPAC name is 4a,5,5a,7,8,13a,15,15a,15b,16-decahydro-2H-4,6-methanoindolo[3,2,1-ij]oxepino[2,3,4-de]pyrrolo[2,3-h]quinolin-14-one;1-(3-carboxyphenyl)-2,5-dimethylpyrrole-3-carboxylic acid.

Molecular Properties

Compound Name4a,5,5a,7,8,13a,15,15a,15b,16-decahydro-2H-4,6-methanoindolo[3,2,1-ij]oxepino[2,3,4-de]pyrrolo[2,3-h]quinolin-14-one;1-(3-carboxyphenyl)-2,5-dimethylpyrrole-3-carboxylic acid
PubChem CID5458343
Molecular FormulaC35H35N3O6
Molecular Weight593.68 g/mol
Exact Mass593.25
IUPAC Name4a,5,5a,7,8,13a,15,15a,15b,16-decahydro-2H-4,6-methanoindolo[3,2,1-ij]oxepino[2,3,4-de]pyrrolo[2,3-h]quinolin-14-one;1-(3-carboxyphenyl)-2,5-dimethylpyrrole-3-carboxylic acid
SMILESCc1cc(C(=O)O)c(C)n1-c1cccc(C(=O)O)c1.O=C1CC2OCC=C3CN4CCC56c7ccccc7N1C5C2C3CC46
InChIInChI=1S/C21H22N2O2.C14H13NO4/c24-18-10-16-19-13-9-17-21(6-7-22(17)11-12(13)5-8-25-16)14-3-1-2-4-15(14)23(18)20(19)21;1-8-6-12(14(18)19)9(2)15(8)11-5-3-4-10(7-11)13(16)17/h1-5,13,16-17,19-20H,6-11H2;3-7H,1-2H3,(H,16,17)(H,18,19)
InChIKeyKTZBSILKJZMURY-UHFFFAOYSA-N
XLogP4.58
TPSA112.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500593.68
LogP ≤ 54.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 4a,5,5a,7,8,13a,15,15a,15b,16-decahydro-2H-4,6-methanoindolo[3,2,1-ij]oxepino[2,3,4-de]pyrrolo[2,3-h]quinolin-14-one;1-(3-carboxyphenyl)-2,5-dimethylpyrrole-3-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4a,5,5a,7,8,13a,15,15a,15b,16-decahydro-2H-4,6-methanoindolo[3,2,1-ij]oxepino[2,3,4-de]pyrrolo[2,3-h]quinolin-14-one;1-(3-carboxyphenyl)-2,5-dimethylpyrrole-3-carboxylic acid?
The IUPAC name of 4a,5,5a,7,8,13a,15,15a,15b,16-decahydro-2H-4,6-methanoindolo[3,2,1-ij]oxepino[2,3,4-de]pyrrolo[2,3-h]quinolin-14-one;1-(3-carboxyphenyl)-2,5-dimethylpyrrole-3-carboxylic acid (CID 5458343) is 4a,5,5a,7,8,13a,15,15a,15b,16-decahydro-2H-4,6-methanoindolo[3,2,1-ij]oxepino[2,3,4-de]pyrrolo[2,3-h]quinolin-14-one;1-(3-carboxyphenyl)-2,5-dimethylpyrrole-3-carboxylic acid.
What is the SMILES notation for 4a,5,5a,7,8,13a,15,15a,15b,16-decahydro-2H-4,6-methanoindolo[3,2,1-ij]oxepino[2,3,4-de]pyrrolo[2,3-h]quinolin-14-one;1-(3-carboxyphenyl)-2,5-dimethylpyrrole-3-carboxylic acid?
The canonical SMILES for 4a,5,5a,7,8,13a,15,15a,15b,16-decahydro-2H-4,6-methanoindolo[3,2,1-ij]oxepino[2,3,4-de]pyrrolo[2,3-h]quinolin-14-one;1-(3-carboxyphenyl)-2,5-dimethylpyrrole-3-carboxylic acid is Cc1cc(C(=O)O)c(C)n1-c1cccc(C(=O)O)c1.O=C1CC2OCC=C3CN4CCC56c7ccccc7N1C5C2C3CC46.
What is the InChIKey of 4a,5,5a,7,8,13a,15,15a,15b,16-decahydro-2H-4,6-methanoindolo[3,2,1-ij]oxepino[2,3,4-de]pyrrolo[2,3-h]quinolin-14-one;1-(3-carboxyphenyl)-2,5-dimethylpyrrole-3-carboxylic acid?
The InChIKey is KTZBSILKJZMURY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O2.C14H13NO4/c24-18-10-16-19-13-9-17-21(6-7-22(17)11-12(13)5-8-25-16)14-3-1-2-4-15(14)23(18)20(19)21;1-8-6-12(14(18)19)9(2)15(8)11-5-3-4-10(7-11)13(16)17/h1-5,13,16-17,19-20H,6-11H2;3-7H,1-2H3,(H,16,17)(H,18,19).
What are the key properties of 4a,5,5a,7,8,13a,15,15a,15b,16-decahydro-2H-4,6-methanoindolo[3,2,1-ij]oxepino[2,3,4-de]pyrrolo[2,3-h]quinolin-14-one;1-(3-carboxyphenyl)-2,5-dimethylpyrrole-3-carboxylic acid?
4a,5,5a,7,8,13a,15,15a,15b,16-decahydro-2H-4,6-methanoindolo[3,2,1-ij]oxepino[2,3,4-de]pyrrolo[2,3-h]quinolin-14-one;1-(3-carboxyphenyl)-2,5-dimethylpyrrole-3-carboxylic acid has a molecular weight of 593.68 g/mol, XLogP of 4.58, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4a,5,5a,7,8,13a,15,15a,15b,16-decahydro-2H-4,6-methanoindolo[3,2,1-ij]oxepino[2,3,4-de]pyrrolo[2,3-h]quinolin-14-one;1-(3-carboxyphenyl)-2,5-dimethylpyrrole-3-carboxylic acid is sourced from PubChem (CID 5458343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).