ethyl 7-formyl-9-[(4-methoxyphenyl)methyl]-5,5-dimethyl-8-oxo-6,7-dihydrocarbazole-3-carboxylate

C26H27NO5 — CID 89418807

IUPACethyl 7-formyl-9-[(4-methoxyphenyl)methyl]-5,5-dimethyl-8-oxo-6,7-dihydrocarbazole-3-carboxylate
SMILESCCOC(=O)c1ccc2c(c1)c1c(n2Cc2ccc(OC)cc2)C(=O)C(C=O)CC1(C)C
InChIInChI=1S/C26H27NO5/c1-5-32-25(30)17-8-11-21-20(12-17)22-23(24(29)18(15-28)13-26(22,2)3)27(21)14-16-6-9-19(31-4)10-7-16/h6-12,15,18H,5,13-14H2,1-4H3
InChIKeyBXACFGPQOPJKQC-UHFFFAOYSA-N
MW433.50 g/mol
LogP4.55
Rot. Bonds6

About ethyl 7-formyl-9-[(4-methoxyphenyl)methyl]-5,5-dimethyl-8-oxo-6,7-dihydrocarbazole-3-carboxylate

ethyl 7-formyl-9-[(4-methoxyphenyl)methyl]-5,5-dimethyl-8-oxo-6,7-dihydrocarbazole-3-carboxylate (PubChem CID 89418807) has the molecular formula C26H27NO5 and a molecular weight of 433.50 g/mol. Its IUPAC name is ethyl 7-formyl-9-[(4-methoxyphenyl)methyl]-5,5-dimethyl-8-oxo-6,7-dihydrocarbazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 7-formyl-9-[(4-methoxyphenyl)methyl]-5,5-dimethyl-8-oxo-6,7-dihydrocarbazole-3-carboxylate
PubChem CID89418807
Molecular FormulaC26H27NO5
Molecular Weight433.50 g/mol
Exact Mass433.19
IUPAC Nameethyl 7-formyl-9-[(4-methoxyphenyl)methyl]-5,5-dimethyl-8-oxo-6,7-dihydrocarbazole-3-carboxylate
SMILESCCOC(=O)c1ccc2c(c1)c1c(n2Cc2ccc(OC)cc2)C(=O)C(C=O)CC1(C)C
InChIInChI=1S/C26H27NO5/c1-5-32-25(30)17-8-11-21-20(12-17)22-23(24(29)18(15-28)13-26(22,2)3)27(21)14-16-6-9-19(31-4)10-7-16/h6-12,15,18H,5,13-14H2,1-4H3
InChIKeyBXACFGPQOPJKQC-UHFFFAOYSA-N
XLogP4.55
TPSA74.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.50
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 7-formyl-9-[(4-methoxyphenyl)methyl]-5,5-dimethyl-8-oxo-6,7-dihydrocarbazole-3-carboxylate?
The IUPAC name of ethyl 7-formyl-9-[(4-methoxyphenyl)methyl]-5,5-dimethyl-8-oxo-6,7-dihydrocarbazole-3-carboxylate (CID 89418807) is ethyl 7-formyl-9-[(4-methoxyphenyl)methyl]-5,5-dimethyl-8-oxo-6,7-dihydrocarbazole-3-carboxylate.
What is the SMILES notation for ethyl 7-formyl-9-[(4-methoxyphenyl)methyl]-5,5-dimethyl-8-oxo-6,7-dihydrocarbazole-3-carboxylate?
The canonical SMILES for ethyl 7-formyl-9-[(4-methoxyphenyl)methyl]-5,5-dimethyl-8-oxo-6,7-dihydrocarbazole-3-carboxylate is CCOC(=O)c1ccc2c(c1)c1c(n2Cc2ccc(OC)cc2)C(=O)C(C=O)CC1(C)C.
What is the InChIKey of ethyl 7-formyl-9-[(4-methoxyphenyl)methyl]-5,5-dimethyl-8-oxo-6,7-dihydrocarbazole-3-carboxylate?
The InChIKey is BXACFGPQOPJKQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27NO5/c1-5-32-25(30)17-8-11-21-20(12-17)22-23(24(29)18(15-28)13-26(22,2)3)27(21)14-16-6-9-19(31-4)10-7-16/h6-12,15,18H,5,13-14H2,1-4H3.
What are the key properties of ethyl 7-formyl-9-[(4-methoxyphenyl)methyl]-5,5-dimethyl-8-oxo-6,7-dihydrocarbazole-3-carboxylate?
ethyl 7-formyl-9-[(4-methoxyphenyl)methyl]-5,5-dimethyl-8-oxo-6,7-dihydrocarbazole-3-carboxylate has a molecular weight of 433.50 g/mol, XLogP of 4.55, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-formyl-9-[(4-methoxyphenyl)methyl]-5,5-dimethyl-8-oxo-6,7-dihydrocarbazole-3-carboxylate is sourced from PubChem (CID 89418807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).