1-(2-carboxyphenyl)-2,5-dimethylpyrrole-3-carboxylic acid;10,11-dimethoxy-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

C37H39N3O8 — CID 54604370

IUPAC1-(2-carboxyphenyl)-2,5-dimethylpyrrole-3-carboxylic acid;10,11-dimethoxy-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
SMILESCOc1cc2c(cc1OC)C13CCN4CC5=CCOC6CC(=O)N2C1C6C5CC43.Cc1cc(C(=O)O)c(C)n1-c1ccccc1C(=O)O
InChIInChI=1S/C23H26N2O4.C14H13NO4/c1-27-16-8-14-15(9-17(16)28-2)25-20(26)10-18-21-13-7-19-23(14,22(21)25)4-5-24(19)11-12(13)3-6-29-18;1-8-7-11(14(18)19)9(2)15(8)12-6-4-3-5-10(12)13(16)17/h3,8-9,13,18-19,21-22H,4-7,10-11H2,1-2H3;3-7H,1-2H3,(H,16,17)(H,18,19)
InChIKeyUCLLNERTYODIEF-UHFFFAOYSA-N
MW653.73 g/mol
LogP4.60
Rot. Bonds5

About 1-(2-carboxyphenyl)-2,5-dimethylpyrrole-3-carboxylic acid;10,11-dimethoxy-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-(2-carboxyphenyl)-2,5-dimethylpyrrole-3-carboxylic acid;10,11-dimethoxy-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 (PubChem CID 54604370) has the molecular formula C37H39N3O8 and a molecular weight of 653.73 g/mol. Its IUPAC name is 1-(2-carboxyphenyl)-2,5-dimethylpyrrole-3-carboxylic acid;10,11-dimethoxy-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.

Molecular Properties

Compound Name1-(2-carboxyphenyl)-2,5-dimethylpyrrole-3-carboxylic acid;10,11-dimethoxy-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
PubChem CID54604370
Molecular FormulaC37H39N3O8
Molecular Weight653.73 g/mol
Exact Mass653.27
IUPAC Name1-(2-carboxyphenyl)-2,5-dimethylpyrrole-3-carboxylic acid;10,11-dimethoxy-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
SMILESCOc1cc2c(cc1OC)C13CCN4CC5=CCOC6CC(=O)N2C1C6C5CC43.Cc1cc(C(=O)O)c(C)n1-c1ccccc1C(=O)O
InChIInChI=1S/C23H26N2O4.C14H13NO4/c1-27-16-8-14-15(9-17(16)28-2)25-20(26)10-18-21-13-7-19-23(14,22(21)25)4-5-24(19)11-12(13)3-6-29-18;1-8-7-11(14(18)19)9(2)15(8)12-6-4-3-5-10(12)13(16)17/h3,8-9,13,18-19,21-22H,4-7,10-11H2,1-2H3;3-7H,1-2H3,(H,16,17)(H,18,19)
InChIKeyUCLLNERTYODIEF-UHFFFAOYSA-N
XLogP4.60
TPSA130.77 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500653.73
LogP ≤ 54.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 1-(2-carboxyphenyl)-2,5-dimethylpyrrole-3-carboxylic acid;10,11-dimethoxy-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-(2-carboxyphenyl)-2,5-dimethylpyrrole-3-carboxylic acid;10,11-dimethoxy-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?
The IUPAC name of 1-(2-carboxyphenyl)-2,5-dimethylpyrrole-3-carboxylic acid;10,11-dimethoxy-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 (CID 54604370) is 1-(2-carboxyphenyl)-2,5-dimethylpyrrole-3-carboxylic acid;10,11-dimethoxy-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.
What is the SMILES notation for 1-(2-carboxyphenyl)-2,5-dimethylpyrrole-3-carboxylic acid;10,11-dimethoxy-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?
The canonical SMILES for 1-(2-carboxyphenyl)-2,5-dimethylpyrrole-3-carboxylic acid;10,11-dimethoxy-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 is COc1cc2c(cc1OC)C13CCN4CC5=CCOC6CC(=O)N2C1C6C5CC43.Cc1cc(C(=O)O)c(C)n1-c1ccccc1C(=O)O.
What is the InChIKey of 1-(2-carboxyphenyl)-2,5-dimethylpyrrole-3-carboxylic acid;10,11-dimethoxy-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?
The InChIKey is UCLLNERTYODIEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N2O4.C14H13NO4/c1-27-16-8-14-15(9-17(16)28-2)25-20(26)10-18-21-13-7-19-23(14,22(21)25)4-5-24(19)11-12(13)3-6-29-18;1-8-7-11(14(18)19)9(2)15(8)12-6-4-3-5-10(12)13(16)17/h3,8-9,13,18-19,21-22H,4-7,10-11H2,1-2H3;3-7H,1-2H3,(H,16,17)(H,18,19).
What are the key properties of 1-(2-carboxyphenyl)-2,5-dimethylpyrrole-3-carboxylic acid;10,11-dimethoxy-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-(2-carboxyphenyl)-2,5-dimethylpyrrole-3-carboxylic acid;10,11-dimethoxy-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 has a molecular weight of 653.73 g/mol, XLogP of 4.60, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-carboxyphenyl)-2,5-dimethylpyrrole-3-carboxylic acid;10,11-dimethoxy-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 is sourced from PubChem (CID 54604370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).