methyl 5-[4-(dimethylamino)benzoyl]-2,3-dihydro-1H-indene-2-carboxylate

C20H21NO3 — CID 23459715

IUPACmethyl 5-[4-(dimethylamino)benzoyl]-2,3-dihydro-1H-indene-2-carboxylate
SMILESCOC(=O)C1Cc2ccc(C(=O)c3ccc(N(C)C)cc3)cc2C1
InChIInChI=1S/C20H21NO3/c1-21(2)18-8-6-13(7-9-18)19(22)15-5-4-14-10-17(20(23)24-3)12-16(14)11-15/h4-9,11,17H,10,12H2,1-3H3
InChIKeyKFUAGWZOTUVYQI-UHFFFAOYSA-N
MW323.39 g/mol
LogP2.87
Rot. Bonds4

About methyl 5-[4-(dimethylamino)benzoyl]-2,3-dihydro-1H-indene-2-carboxylate

methyl 5-[4-(dimethylamino)benzoyl]-2,3-dihydro-1H-indene-2-carboxylate (PubChem CID 23459715) has the molecular formula C20H21NO3 and a molecular weight of 323.39 g/mol. Its IUPAC name is methyl 5-[4-(dimethylamino)benzoyl]-2,3-dihydro-1H-indene-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[4-(dimethylamino)benzoyl]-2,3-dihydro-1H-indene-2-carboxylate
PubChem CID23459715
Molecular FormulaC20H21NO3
Molecular Weight323.39 g/mol
Exact Mass323.15
IUPAC Namemethyl 5-[4-(dimethylamino)benzoyl]-2,3-dihydro-1H-indene-2-carboxylate
SMILESCOC(=O)C1Cc2ccc(C(=O)c3ccc(N(C)C)cc3)cc2C1
InChIInChI=1S/C20H21NO3/c1-21(2)18-8-6-13(7-9-18)19(22)15-5-4-14-10-17(20(23)24-3)12-16(14)11-15/h4-9,11,17H,10,12H2,1-3H3
InChIKeyKFUAGWZOTUVYQI-UHFFFAOYSA-N
XLogP2.87
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.39
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[4-(dimethylamino)benzoyl]-2,3-dihydro-1H-indene-2-carboxylate?
The IUPAC name of methyl 5-[4-(dimethylamino)benzoyl]-2,3-dihydro-1H-indene-2-carboxylate (CID 23459715) is methyl 5-[4-(dimethylamino)benzoyl]-2,3-dihydro-1H-indene-2-carboxylate.
What is the SMILES notation for methyl 5-[4-(dimethylamino)benzoyl]-2,3-dihydro-1H-indene-2-carboxylate?
The canonical SMILES for methyl 5-[4-(dimethylamino)benzoyl]-2,3-dihydro-1H-indene-2-carboxylate is COC(=O)C1Cc2ccc(C(=O)c3ccc(N(C)C)cc3)cc2C1.
What is the InChIKey of methyl 5-[4-(dimethylamino)benzoyl]-2,3-dihydro-1H-indene-2-carboxylate?
The InChIKey is KFUAGWZOTUVYQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO3/c1-21(2)18-8-6-13(7-9-18)19(22)15-5-4-14-10-17(20(23)24-3)12-16(14)11-15/h4-9,11,17H,10,12H2,1-3H3.
What are the key properties of methyl 5-[4-(dimethylamino)benzoyl]-2,3-dihydro-1H-indene-2-carboxylate?
methyl 5-[4-(dimethylamino)benzoyl]-2,3-dihydro-1H-indene-2-carboxylate has a molecular weight of 323.39 g/mol, XLogP of 2.87, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[4-(dimethylamino)benzoyl]-2,3-dihydro-1H-indene-2-carboxylate is sourced from PubChem (CID 23459715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).