methyl 3-(1,4-dimethyl-2,3-dihydrobenzotriazol-5-yl)-2,2-dimethyl-3-(3-oxo-1,2-dihydroinden-5-yl)propanoate

C23H27N3O3 — CID 135136748

IUPACmethyl 3-(1,4-dimethyl-2,3-dihydrobenzotriazol-5-yl)-2,2-dimethyl-3-(3-oxo-1,2-dihydroinden-5-yl)propanoate
SMILESCOC(=O)C(C)(C)C(c1ccc2c(c1)C(=O)CC2)c1ccc2c(c1C)NNN2C
InChIInChI=1S/C23H27N3O3/c1-13-16(9-10-18-21(13)24-25-26(18)4)20(23(2,3)22(28)29-5)15-7-6-14-8-11-19(27)17(14)12-15/h6-7,9-10,12,20,24-25H,8,11H2,1-5H3
InChIKeyBZBMVHYJOCOXKY-UHFFFAOYSA-N
MW393.49 g/mol
LogP3.74
Rot. Bonds4

About methyl 3-(1,4-dimethyl-2,3-dihydrobenzotriazol-5-yl)-2,2-dimethyl-3-(3-oxo-1,2-dihydroinden-5-yl)propanoate

methyl 3-(1,4-dimethyl-2,3-dihydrobenzotriazol-5-yl)-2,2-dimethyl-3-(3-oxo-1,2-dihydroinden-5-yl)propanoate (PubChem CID 135136748) has the molecular formula C23H27N3O3 and a molecular weight of 393.49 g/mol. Its IUPAC name is methyl 3-(1,4-dimethyl-2,3-dihydrobenzotriazol-5-yl)-2,2-dimethyl-3-(3-oxo-1,2-dihydroinden-5-yl)propanoate.

Molecular Properties

Compound Namemethyl 3-(1,4-dimethyl-2,3-dihydrobenzotriazol-5-yl)-2,2-dimethyl-3-(3-oxo-1,2-dihydroinden-5-yl)propanoate
PubChem CID135136748
Molecular FormulaC23H27N3O3
Molecular Weight393.49 g/mol
Exact Mass393.21
IUPAC Namemethyl 3-(1,4-dimethyl-2,3-dihydrobenzotriazol-5-yl)-2,2-dimethyl-3-(3-oxo-1,2-dihydroinden-5-yl)propanoate
SMILESCOC(=O)C(C)(C)C(c1ccc2c(c1)C(=O)CC2)c1ccc2c(c1C)NNN2C
InChIInChI=1S/C23H27N3O3/c1-13-16(9-10-18-21(13)24-25-26(18)4)20(23(2,3)22(28)29-5)15-7-6-14-8-11-19(27)17(14)12-15/h6-7,9-10,12,20,24-25H,8,11H2,1-5H3
InChIKeyBZBMVHYJOCOXKY-UHFFFAOYSA-N
XLogP3.74
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.49
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze methyl 3-(1,4-dimethyl-2,3-dihydrobenzotriazol-5-yl)-2,2-dimethyl-3-(3-oxo-1,2-dihydroinden-5-yl)propanoate with MolForge

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Launch Full Analysis

Related Compounds

Methyl 3-[3-amino-2-methyl-4-(methylamino)phenyl]-2,2-dimethyl-3-(3-oxo-1,2-dihydroinden-5-yl)propanoate
CID 134601590
Methyl 3-[3-diazenyl-2-methyl-4-(methylamino)phenyl]-2,2-dimethyl-3-(3-oxo-1,2-dihydroinden-5-yl)propanoate
CID 135136749
methyl 3-(3-chloro-2,3-dihydro-1H-inden-5-yl)-3-(1,4-dimethyl-2,3-dihydrobenzotriazol-5-yl)-2,2-dimethylpropanoate
CID 135136804
methyl 3-(3-chloro-2,3-dihydro-1H-inden-5-yl)-3-[3-hydrazinyl-2-methyl-4-(methylamino)phenyl]-2,2-dimethylpropanoate
CID 135138771
(3R)-3-[3-amino-4-[amino(methyl)amino]-2-methylphenyl]-3-(2,3-dihydro-1H-inden-5-yl)-2,2-dimethylpropanoic acid
CID 135138866
Methyl 3-[3-amino-4-[amino(methyl)amino]-2-methylphenyl]-2,2-dimethyl-3-(3-oxo-1,2-dihydroinden-5-yl)propanoate
CID 135138941
Azane;methyl 3-[3-amino-2-methyl-4-(methylamino)phenyl]-2,2-dimethyl-3-(3-oxo-1,2-dihydroinden-5-yl)propanoate
CID 142376562
[3-[3-Methoxy-2,2-dimethyl-3-oxo-1-(3-oxo-1,2-dihydroinden-5-yl)propyl]-2-methyl-6-(methylamino)phenyl]iminoazanium
CID 142376619
Ethyl 3-[3-amino-4-[amino(methyl)amino]-2-methylphenyl]-3-(3-oxo-1,2-dihydroinden-5-yl)propanoate
CID 144867670
methyl 3-[3-(chloromethyl)-4-methylphenyl]-2,2-dimethyl-3-(1,2,4-trimethyl-3H-benzotriazol-5-yl)propanoate
CID 155179206
Ethyl 3-[3-amino-4-[amino(methyl)amino]-2-methylphenyl]-3-(3-formyl-4-methylphenyl)propanoate
CID 155364158
CID 163428552
CID 163428552

Frequently Asked Questions

What is the IUPAC name of methyl 3-(1,4-dimethyl-2,3-dihydrobenzotriazol-5-yl)-2,2-dimethyl-3-(3-oxo-1,2-dihydroinden-5-yl)propanoate?
The IUPAC name of methyl 3-(1,4-dimethyl-2,3-dihydrobenzotriazol-5-yl)-2,2-dimethyl-3-(3-oxo-1,2-dihydroinden-5-yl)propanoate (CID 135136748) is methyl 3-(1,4-dimethyl-2,3-dihydrobenzotriazol-5-yl)-2,2-dimethyl-3-(3-oxo-1,2-dihydroinden-5-yl)propanoate.
What is the SMILES notation for methyl 3-(1,4-dimethyl-2,3-dihydrobenzotriazol-5-yl)-2,2-dimethyl-3-(3-oxo-1,2-dihydroinden-5-yl)propanoate?
The canonical SMILES for methyl 3-(1,4-dimethyl-2,3-dihydrobenzotriazol-5-yl)-2,2-dimethyl-3-(3-oxo-1,2-dihydroinden-5-yl)propanoate is COC(=O)C(C)(C)C(c1ccc2c(c1)C(=O)CC2)c1ccc2c(c1C)NNN2C.
What is the InChIKey of methyl 3-(1,4-dimethyl-2,3-dihydrobenzotriazol-5-yl)-2,2-dimethyl-3-(3-oxo-1,2-dihydroinden-5-yl)propanoate?
The InChIKey is BZBMVHYJOCOXKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O3/c1-13-16(9-10-18-21(13)24-25-26(18)4)20(23(2,3)22(28)29-5)15-7-6-14-8-11-19(27)17(14)12-15/h6-7,9-10,12,20,24-25H,8,11H2,1-5H3.
What are the key properties of methyl 3-(1,4-dimethyl-2,3-dihydrobenzotriazol-5-yl)-2,2-dimethyl-3-(3-oxo-1,2-dihydroinden-5-yl)propanoate?
methyl 3-(1,4-dimethyl-2,3-dihydrobenzotriazol-5-yl)-2,2-dimethyl-3-(3-oxo-1,2-dihydroinden-5-yl)propanoate has a molecular weight of 393.49 g/mol, XLogP of 3.74, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(1,4-dimethyl-2,3-dihydrobenzotriazol-5-yl)-2,2-dimethyl-3-(3-oxo-1,2-dihydroinden-5-yl)propanoate is sourced from PubChem (CID 135136748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).