[4-[(5,6-dimethoxy-2-oxo-1H-indol-3-ylidene)methyl]phenyl] adamantane-1-carboxylate

C28H29NO5 — CID 72628437

IUPAC[4-[(5,6-dimethoxy-2-oxo-1H-indol-3-ylidene)methyl]phenyl] adamantane-1-carboxylate
SMILESCOc1cc2c(cc1OC)C(=Cc1ccc(OC(=O)C34CC5CC(CC(C5)C3)C4)cc1)C(=O)N2
InChIInChI=1S/C28H29NO5/c1-32-24-11-21-22(26(30)29-23(21)12-25(24)33-2)10-16-3-5-20(6-4-16)34-27(31)28-13-17-7-18(14-28)9-19(8-17)15-28/h3-6,10-12,17-19H,7-9,13-15H2,1-2H3,(H,29,30)
InChIKeySZMDWPPUDMUKME-UHFFFAOYSA-N
MW459.54 g/mol
LogP5.32
Rot. Bonds5

About [4-[(5,6-dimethoxy-2-oxo-1H-indol-3-ylidene)methyl]phenyl] adamantane-1-carboxylate

[4-[(5,6-dimethoxy-2-oxo-1H-indol-3-ylidene)methyl]phenyl] adamantane-1-carboxylate (PubChem CID 72628437) has the molecular formula C28H29NO5 and a molecular weight of 459.54 g/mol. Its IUPAC name is [4-[(5,6-dimethoxy-2-oxo-1H-indol-3-ylidene)methyl]phenyl] adamantane-1-carboxylate.

Molecular Properties

Compound Name[4-[(5,6-dimethoxy-2-oxo-1H-indol-3-ylidene)methyl]phenyl] adamantane-1-carboxylate
PubChem CID72628437
Molecular FormulaC28H29NO5
Molecular Weight459.54 g/mol
Exact Mass459.20
IUPAC Name[4-[(5,6-dimethoxy-2-oxo-1H-indol-3-ylidene)methyl]phenyl] adamantane-1-carboxylate
SMILESCOc1cc2c(cc1OC)C(=Cc1ccc(OC(=O)C34CC5CC(CC(C5)C3)C4)cc1)C(=O)N2
InChIInChI=1S/C28H29NO5/c1-32-24-11-21-22(26(30)29-23(21)12-25(24)33-2)10-16-3-5-20(6-4-16)34-27(31)28-13-17-7-18(14-28)9-19(8-17)15-28/h3-6,10-12,17-19H,7-9,13-15H2,1-2H3,(H,29,30)
InChIKeySZMDWPPUDMUKME-UHFFFAOYSA-N
XLogP5.32
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.54
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

3-[(4-ethoxyphenyl)methylidene]-5,6-dimethoxy-1H-indol-2-one
CID 936230
[4-[(5,6-dimethoxy-2-oxo-1H-indol-3-ylidene)methyl]phenyl] 2-oxo-1H-pyridine-3-carboxylate
CID 91235927
(3E)-3-[[4-(2-aminocyclobutyl)phenyl]methylidene]-5,6-dimethoxy-1H-indol-2-one
CID 143079171
[4-[(E)-2-cyano-2-(3,4-dimethoxyphenyl)ethenyl]phenyl] adamantane-1-carboxylate
CID 39113804
3-[(3,5-dibromo-2-hydroxyphenyl)methylidene]-5,6-dimethoxy-1H-indol-2-one
CID 3379285
(3Z)-3-[(3-hydroxy-4-methoxyphenyl)methylidene]-6-methoxy-1H-indol-2-one
CID 67357920
[2-methoxy-4-[(E)-[3-(4-methoxyphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenyl] adamantane-1-carboxylate
CID 6241395
6-chloro-3-[(4-methoxyphenyl)methylidene]-1H-indol-2-one
CID 66632701
3-[(2-hydroxy-5-methylphenyl)methylidene]-5,6-dimethoxy-1H-indol-2-one
CID 3794321
(2,2,4-trimethyl-1H-quinolin-6-yl) adamantane-1-carboxylate
CID 3743194
[2-bromo-4-[(4,6-dioxo-1,3-diphenyl-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]-6-methoxyphenyl] adamantane-1-carboxylate
CID 50873715
(3E)-3-[(4-methoxyphenyl)methylidene]-1H-indol-2-one
CID 727515

Frequently Asked Questions

What is the IUPAC name of [4-[(5,6-dimethoxy-2-oxo-1H-indol-3-ylidene)methyl]phenyl] adamantane-1-carboxylate?
The IUPAC name of [4-[(5,6-dimethoxy-2-oxo-1H-indol-3-ylidene)methyl]phenyl] adamantane-1-carboxylate (CID 72628437) is [4-[(5,6-dimethoxy-2-oxo-1H-indol-3-ylidene)methyl]phenyl] adamantane-1-carboxylate.
What is the SMILES notation for [4-[(5,6-dimethoxy-2-oxo-1H-indol-3-ylidene)methyl]phenyl] adamantane-1-carboxylate?
The canonical SMILES for [4-[(5,6-dimethoxy-2-oxo-1H-indol-3-ylidene)methyl]phenyl] adamantane-1-carboxylate is COc1cc2c(cc1OC)C(=Cc1ccc(OC(=O)C34CC5CC(CC(C5)C3)C4)cc1)C(=O)N2.
What is the InChIKey of [4-[(5,6-dimethoxy-2-oxo-1H-indol-3-ylidene)methyl]phenyl] adamantane-1-carboxylate?
The InChIKey is SZMDWPPUDMUKME-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29NO5/c1-32-24-11-21-22(26(30)29-23(21)12-25(24)33-2)10-16-3-5-20(6-4-16)34-27(31)28-13-17-7-18(14-28)9-19(8-17)15-28/h3-6,10-12,17-19H,7-9,13-15H2,1-2H3,(H,29,30).
What are the key properties of [4-[(5,6-dimethoxy-2-oxo-1H-indol-3-ylidene)methyl]phenyl] adamantane-1-carboxylate?
[4-[(5,6-dimethoxy-2-oxo-1H-indol-3-ylidene)methyl]phenyl] adamantane-1-carboxylate has a molecular weight of 459.54 g/mol, XLogP of 5.32, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(5,6-dimethoxy-2-oxo-1H-indol-3-ylidene)methyl]phenyl] adamantane-1-carboxylate is sourced from PubChem (CID 72628437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).