methyl 2-(1,3,3-trimethyl-2-methylideneindol-5-yl)-1,3-benzoxazole-5-carboxylate

C21H20N2O3 — CID 21444082

IUPACmethyl 2-(1,3,3-trimethyl-2-methylideneindol-5-yl)-1,3-benzoxazole-5-carboxylate
SMILESC=C1N(C)c2ccc(-c3nc4cc(C(=O)OC)ccc4o3)cc2C1(C)C
InChIInChI=1S/C21H20N2O3/c1-12-21(2,3)15-10-13(6-8-17(15)23(12)4)19-22-16-11-14(20(24)25-5)7-9-18(16)26-19/h6-11H,1H2,2-5H3
InChIKeyCNCKVUYVPLPAIW-UHFFFAOYSA-N
MW348.40 g/mol
LogP4.52
Rot. Bonds2

About methyl 2-(1,3,3-trimethyl-2-methylideneindol-5-yl)-1,3-benzoxazole-5-carboxylate

methyl 2-(1,3,3-trimethyl-2-methylideneindol-5-yl)-1,3-benzoxazole-5-carboxylate (PubChem CID 21444082) has the molecular formula C21H20N2O3 and a molecular weight of 348.40 g/mol. Its IUPAC name is methyl 2-(1,3,3-trimethyl-2-methylideneindol-5-yl)-1,3-benzoxazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-(1,3,3-trimethyl-2-methylideneindol-5-yl)-1,3-benzoxazole-5-carboxylate
PubChem CID21444082
Molecular FormulaC21H20N2O3
Molecular Weight348.40 g/mol
Exact Mass348.15
IUPAC Namemethyl 2-(1,3,3-trimethyl-2-methylideneindol-5-yl)-1,3-benzoxazole-5-carboxylate
SMILESC=C1N(C)c2ccc(-c3nc4cc(C(=O)OC)ccc4o3)cc2C1(C)C
InChIInChI=1S/C21H20N2O3/c1-12-21(2,3)15-10-13(6-8-17(15)23(12)4)19-22-16-11-14(20(24)25-5)7-9-18(16)26-19/h6-11H,1H2,2-5H3
InChIKeyCNCKVUYVPLPAIW-UHFFFAOYSA-N
XLogP4.52
TPSA55.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.40
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-(3-bromophenyl)-1,3-benzoxazole-5-carboxylate
CID 91682443
methyl 2-[4-(bromomethyl)phenyl]-1,3-benzoxazole-5-carboxylate
CID 23459189
methyl 2-(3-iodophenyl)-1,3-benzoxazole-5-carboxylate
CID 91681322
methyl 2-(2,6-dimethylphenyl)-1,3-benzoxazole-5-carboxylate
CID 142739912
methyl 2-(1-methylpyrrol-3-yl)-1,3-benzoxazole-6-carboxylate
CID 138543419
methyl 2-(5-oxo-3-phenyl-2H-furan-4-yl)-1,3-benzoxazole-5-carboxylate
CID 19733610
2-(3,4-dimethoxyphenyl)-1,3-benzoxazole-5-carboxylic acid
CID 11688023
methyl 2-(3-methylcyclohexa-1,5-dien-1-yl)-1,3-benzoxazole-5-carboxylate
CID 129309501
methyl 2-methylperoxy-1,3-benzoxazole-5-carboxylate
CID 59027145
methyl 4-([1,3]oxazolo[4,5-c]pyridin-2-yl)benzoate
CID 66864810
methyl 2-(ethylaminomethyl)-1,3-benzoxazole-5-carboxylate
CID 83949095
methyl 1,3,3-trimethyl-2-[2-(4-methylphenyl)-2-oxoethylidene]indole-5-carboxylate
CID 5105288

Frequently Asked Questions

What is the IUPAC name of methyl 2-(1,3,3-trimethyl-2-methylideneindol-5-yl)-1,3-benzoxazole-5-carboxylate?
The IUPAC name of methyl 2-(1,3,3-trimethyl-2-methylideneindol-5-yl)-1,3-benzoxazole-5-carboxylate (CID 21444082) is methyl 2-(1,3,3-trimethyl-2-methylideneindol-5-yl)-1,3-benzoxazole-5-carboxylate.
What is the SMILES notation for methyl 2-(1,3,3-trimethyl-2-methylideneindol-5-yl)-1,3-benzoxazole-5-carboxylate?
The canonical SMILES for methyl 2-(1,3,3-trimethyl-2-methylideneindol-5-yl)-1,3-benzoxazole-5-carboxylate is C=C1N(C)c2ccc(-c3nc4cc(C(=O)OC)ccc4o3)cc2C1(C)C.
What is the InChIKey of methyl 2-(1,3,3-trimethyl-2-methylideneindol-5-yl)-1,3-benzoxazole-5-carboxylate?
The InChIKey is CNCKVUYVPLPAIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O3/c1-12-21(2,3)15-10-13(6-8-17(15)23(12)4)19-22-16-11-14(20(24)25-5)7-9-18(16)26-19/h6-11H,1H2,2-5H3.
What are the key properties of methyl 2-(1,3,3-trimethyl-2-methylideneindol-5-yl)-1,3-benzoxazole-5-carboxylate?
methyl 2-(1,3,3-trimethyl-2-methylideneindol-5-yl)-1,3-benzoxazole-5-carboxylate has a molecular weight of 348.40 g/mol, XLogP of 4.52, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(1,3,3-trimethyl-2-methylideneindol-5-yl)-1,3-benzoxazole-5-carboxylate is sourced from PubChem (CID 21444082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).