methyl 1,3,3-trimethyl-2-[2-(4-methylphenyl)-2-oxoethylidene]indole-5-carboxylate

C22H23NO3 — CID 5105288

IUPACmethyl 1,3,3-trimethyl-2-[2-(4-methylphenyl)-2-oxoethylidene]indole-5-carboxylate
SMILESCOC(=O)c1ccc2c(c1)C(C)(C)C(=CC(=O)c1ccc(C)cc1)N2C
InChIInChI=1S/C22H23NO3/c1-14-6-8-15(9-7-14)19(24)13-20-22(2,3)17-12-16(21(25)26-5)10-11-18(17)23(20)4/h6-13H,1-5H3
InChIKeyRZFNTYPACQTYDN-UHFFFAOYSA-N
MW349.43 g/mol
LogP4.28
Rot. Bonds3

About methyl 1,3,3-trimethyl-2-[2-(4-methylphenyl)-2-oxoethylidene]indole-5-carboxylate

methyl 1,3,3-trimethyl-2-[2-(4-methylphenyl)-2-oxoethylidene]indole-5-carboxylate (PubChem CID 5105288) has the molecular formula C22H23NO3 and a molecular weight of 349.43 g/mol. Its IUPAC name is methyl 1,3,3-trimethyl-2-[2-(4-methylphenyl)-2-oxoethylidene]indole-5-carboxylate.

Molecular Properties

Compound Namemethyl 1,3,3-trimethyl-2-[2-(4-methylphenyl)-2-oxoethylidene]indole-5-carboxylate
PubChem CID5105288
Molecular FormulaC22H23NO3
Molecular Weight349.43 g/mol
Exact Mass349.17
IUPAC Namemethyl 1,3,3-trimethyl-2-[2-(4-methylphenyl)-2-oxoethylidene]indole-5-carboxylate
SMILESCOC(=O)c1ccc2c(c1)C(C)(C)C(=CC(=O)c1ccc(C)cc1)N2C
InChIInChI=1S/C22H23NO3/c1-14-6-8-15(9-7-14)19(24)13-20-22(2,3)17-12-16(21(25)26-5)10-11-18(17)23(20)4/h6-13H,1-5H3
InChIKeyRZFNTYPACQTYDN-UHFFFAOYSA-N
XLogP4.28
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.43
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 1,3,3-trimethyl-2-oxoindole-5-carboxylate
CID 52911264
methyl 1,3,3-trimethyl-2-[3-(1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]indole-5-carboxylate
CID 3399589
methyl (2Z)-1,3,3-trimethyl-2-[(2E)-2-(2-methylindol-3-ylidene)ethylidene]indole-5-carboxylate
CID 129348207
methyl (2Z)-1,3,3-trimethyl-2-[(2Z)-2-(2-methylindol-3-ylidene)ethylidene]indole-5-carboxylate
CID 129348206
methyl 1,3-dimethyl-3-nitrooxy-2-oxoindole-5-carboxylate
CID 12060505
(2E)-1-(4-ethylphenyl)-2-(1,3,3-trimethylindol-2-ylidene)ethanone
CID 2339263
methyl 3-(azidomethyl)-1,3-dimethyl-2-oxoindole-5-carboxylate
CID 139259072
methyl 4-methylbenzoate
CID 7455
methyl 4-methylbenzoate
CID 91113291
(2Z)-1-pyridin-3-yl-2-(1,3,3-trimethyl-5-nitroindol-2-ylidene)ethanone
CID 6175041
[2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 2,4-dimethylbenzoate
CID 3977055
methyl 2-(1,3,3-trimethyl-2-methylideneindol-5-yl)-1,3-benzoxazole-5-carboxylate
CID 21444082

Frequently Asked Questions

What is the IUPAC name of methyl 1,3,3-trimethyl-2-[2-(4-methylphenyl)-2-oxoethylidene]indole-5-carboxylate?
The IUPAC name of methyl 1,3,3-trimethyl-2-[2-(4-methylphenyl)-2-oxoethylidene]indole-5-carboxylate (CID 5105288) is methyl 1,3,3-trimethyl-2-[2-(4-methylphenyl)-2-oxoethylidene]indole-5-carboxylate.
What is the SMILES notation for methyl 1,3,3-trimethyl-2-[2-(4-methylphenyl)-2-oxoethylidene]indole-5-carboxylate?
The canonical SMILES for methyl 1,3,3-trimethyl-2-[2-(4-methylphenyl)-2-oxoethylidene]indole-5-carboxylate is COC(=O)c1ccc2c(c1)C(C)(C)C(=CC(=O)c1ccc(C)cc1)N2C.
What is the InChIKey of methyl 1,3,3-trimethyl-2-[2-(4-methylphenyl)-2-oxoethylidene]indole-5-carboxylate?
The InChIKey is RZFNTYPACQTYDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23NO3/c1-14-6-8-15(9-7-14)19(24)13-20-22(2,3)17-12-16(21(25)26-5)10-11-18(17)23(20)4/h6-13H,1-5H3.
What are the key properties of methyl 1,3,3-trimethyl-2-[2-(4-methylphenyl)-2-oxoethylidene]indole-5-carboxylate?
methyl 1,3,3-trimethyl-2-[2-(4-methylphenyl)-2-oxoethylidene]indole-5-carboxylate has a molecular weight of 349.43 g/mol, XLogP of 4.28, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1,3,3-trimethyl-2-[2-(4-methylphenyl)-2-oxoethylidene]indole-5-carboxylate is sourced from PubChem (CID 5105288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).