methyl 3-(5-tert-butyl-2-hydroxyphenyl)-3-(4-methoxyphenyl)-2-oxo-1H-indole-7-carboxylate

C27H27NO5 — CID 73354000

IUPACmethyl 3-(5-tert-butyl-2-hydroxyphenyl)-3-(4-methoxyphenyl)-2-oxo-1H-indole-7-carboxylate
SMILESCOC(=O)c1cccc2c1NC(=O)C2(c1ccc(OC)cc1)c1cc(C(C)(C)C)ccc1O
InChIInChI=1S/C27H27NO5/c1-26(2,3)17-11-14-22(29)21(15-17)27(16-9-12-18(32-4)13-10-16)20-8-6-7-19(24(30)33-5)23(20)28-25(27)31/h6-15,29H,1-5H3,(H,28,31)
InChIKeyFDKCNVRRTKFZQZ-UHFFFAOYSA-N
MW445.52 g/mol
LogP4.77
Rot. Bonds4

About methyl 3-(5-tert-butyl-2-hydroxyphenyl)-3-(4-methoxyphenyl)-2-oxo-1H-indole-7-carboxylate

methyl 3-(5-tert-butyl-2-hydroxyphenyl)-3-(4-methoxyphenyl)-2-oxo-1H-indole-7-carboxylate (PubChem CID 73354000) has the molecular formula C27H27NO5 and a molecular weight of 445.52 g/mol. Its IUPAC name is methyl 3-(5-tert-butyl-2-hydroxyphenyl)-3-(4-methoxyphenyl)-2-oxo-1H-indole-7-carboxylate.

Molecular Properties

Compound Namemethyl 3-(5-tert-butyl-2-hydroxyphenyl)-3-(4-methoxyphenyl)-2-oxo-1H-indole-7-carboxylate
PubChem CID73354000
Molecular FormulaC27H27NO5
Molecular Weight445.52 g/mol
Exact Mass445.19
IUPAC Namemethyl 3-(5-tert-butyl-2-hydroxyphenyl)-3-(4-methoxyphenyl)-2-oxo-1H-indole-7-carboxylate
SMILESCOC(=O)c1cccc2c1NC(=O)C2(c1ccc(OC)cc1)c1cc(C(C)(C)C)ccc1O
InChIInChI=1S/C27H27NO5/c1-26(2,3)17-11-14-22(29)21(15-17)27(16-9-12-18(32-4)13-10-16)20-8-6-7-19(24(30)33-5)23(20)28-25(27)31/h6-15,29H,1-5H3,(H,28,31)
InChIKeyFDKCNVRRTKFZQZ-UHFFFAOYSA-N
XLogP4.77
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.52
LogP ≤ 54.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze methyl 3-(5-tert-butyl-2-hydroxyphenyl)-3-(4-methoxyphenyl)-2-oxo-1H-indole-7-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 3-(5-tert-butyl-2-hydroxyphenyl)-3-(4-methoxyphenyl)-2-oxo-1H-indole-7-carboxylate?
The IUPAC name of methyl 3-(5-tert-butyl-2-hydroxyphenyl)-3-(4-methoxyphenyl)-2-oxo-1H-indole-7-carboxylate (CID 73354000) is methyl 3-(5-tert-butyl-2-hydroxyphenyl)-3-(4-methoxyphenyl)-2-oxo-1H-indole-7-carboxylate.
What is the SMILES notation for methyl 3-(5-tert-butyl-2-hydroxyphenyl)-3-(4-methoxyphenyl)-2-oxo-1H-indole-7-carboxylate?
The canonical SMILES for methyl 3-(5-tert-butyl-2-hydroxyphenyl)-3-(4-methoxyphenyl)-2-oxo-1H-indole-7-carboxylate is COC(=O)c1cccc2c1NC(=O)C2(c1ccc(OC)cc1)c1cc(C(C)(C)C)ccc1O.
What is the InChIKey of methyl 3-(5-tert-butyl-2-hydroxyphenyl)-3-(4-methoxyphenyl)-2-oxo-1H-indole-7-carboxylate?
The InChIKey is FDKCNVRRTKFZQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27NO5/c1-26(2,3)17-11-14-22(29)21(15-17)27(16-9-12-18(32-4)13-10-16)20-8-6-7-19(24(30)33-5)23(20)28-25(27)31/h6-15,29H,1-5H3,(H,28,31).
What are the key properties of methyl 3-(5-tert-butyl-2-hydroxyphenyl)-3-(4-methoxyphenyl)-2-oxo-1H-indole-7-carboxylate?
methyl 3-(5-tert-butyl-2-hydroxyphenyl)-3-(4-methoxyphenyl)-2-oxo-1H-indole-7-carboxylate has a molecular weight of 445.52 g/mol, XLogP of 4.77, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(5-tert-butyl-2-hydroxyphenyl)-3-(4-methoxyphenyl)-2-oxo-1H-indole-7-carboxylate is sourced from PubChem (CID 73354000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).