ethyl 2-[benzoyl(3-methylpentan-2-yl)amino]-1,3-dihydroindene-2-carboxylate

C25H31NO3 — CID 91505677

IUPACethyl 2-[benzoyl(3-methylpentan-2-yl)amino]-1,3-dihydroindene-2-carboxylate
SMILESCCOC(=O)C1(N(C(=O)c2ccccc2)C(C)C(C)CC)Cc2ccccc2C1
InChIInChI=1S/C25H31NO3/c1-5-18(3)19(4)26(23(27)20-12-8-7-9-13-20)25(24(28)29-6-2)16-21-14-10-11-15-22(21)17-25/h7-15,18-19H,5-6,16-17H2,1-4H3
InChIKeySOOFFHWUFWWOOR-UHFFFAOYSA-N
MW393.53 g/mol
LogP4.66
Rot. Bonds7

About ethyl 2-[benzoyl(3-methylpentan-2-yl)amino]-1,3-dihydroindene-2-carboxylate

ethyl 2-[benzoyl(3-methylpentan-2-yl)amino]-1,3-dihydroindene-2-carboxylate (PubChem CID 91505677) has the molecular formula C25H31NO3 and a molecular weight of 393.53 g/mol. Its IUPAC name is ethyl 2-[benzoyl(3-methylpentan-2-yl)amino]-1,3-dihydroindene-2-carboxylate.

Molecular Properties

Compound Nameethyl 2-[benzoyl(3-methylpentan-2-yl)amino]-1,3-dihydroindene-2-carboxylate
PubChem CID91505677
Molecular FormulaC25H31NO3
Molecular Weight393.53 g/mol
Exact Mass393.23
IUPAC Nameethyl 2-[benzoyl(3-methylpentan-2-yl)amino]-1,3-dihydroindene-2-carboxylate
SMILESCCOC(=O)C1(N(C(=O)c2ccccc2)C(C)C(C)CC)Cc2ccccc2C1
InChIInChI=1S/C25H31NO3/c1-5-18(3)19(4)26(23(27)20-12-8-7-9-13-20)25(24(28)29-6-2)16-21-14-10-11-15-22(21)17-25/h7-15,18-19H,5-6,16-17H2,1-4H3
InChIKeySOOFFHWUFWWOOR-UHFFFAOYSA-N
XLogP4.66
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.53
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 2-phenyl-1,3-dihydroindene-2-carboxylate
CID 118559917
ethyl 2-[benzoyl-(1,5-dichlorocyclohexa-2,4-dien-1-yl)amino]propanoate
CID 70502903
2-[butan-2-yl(methyl)amino]-1,3-dihydroindene-2-carboxylic acid
CID 114989685
ethyl 3-[benzoyl(methyl)amino]-1-benzylpyrrolidine-3-carboxylate
CID 22359901
ethyl 2-(2-hydroxy-1,3-dihydroinden-2-yl)butanoate
CID 62393323
ethyl 3-phenyl-1,4-dihydroisochromene-3-carboxylate
CID 102046505
diethyl 2-(N-benzoyl-2-methylanilino)propanedioate
CID 13130439
ethyl (2R)-3-oxo-2-phenacyl-1H-indene-2-carboxylate
CID 135016562
2-[ethyl(methyl)amino]-1,3-dihydroindene-2-carboxylic acid
CID 82236410
2-fluoro-3-methyl-1-phenylpentan-1-one
CID 10965397
ethyl 2-(1,3-dihydroisoindol-2-yl)propanoate
CID 62206095
ethyl 2-(prop-2-ynylamino)-1,3-dihydroindene-2-carboxylate
CID 55063107

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[benzoyl(3-methylpentan-2-yl)amino]-1,3-dihydroindene-2-carboxylate?
The IUPAC name of ethyl 2-[benzoyl(3-methylpentan-2-yl)amino]-1,3-dihydroindene-2-carboxylate (CID 91505677) is ethyl 2-[benzoyl(3-methylpentan-2-yl)amino]-1,3-dihydroindene-2-carboxylate.
What is the SMILES notation for ethyl 2-[benzoyl(3-methylpentan-2-yl)amino]-1,3-dihydroindene-2-carboxylate?
The canonical SMILES for ethyl 2-[benzoyl(3-methylpentan-2-yl)amino]-1,3-dihydroindene-2-carboxylate is CCOC(=O)C1(N(C(=O)c2ccccc2)C(C)C(C)CC)Cc2ccccc2C1.
What is the InChIKey of ethyl 2-[benzoyl(3-methylpentan-2-yl)amino]-1,3-dihydroindene-2-carboxylate?
The InChIKey is SOOFFHWUFWWOOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31NO3/c1-5-18(3)19(4)26(23(27)20-12-8-7-9-13-20)25(24(28)29-6-2)16-21-14-10-11-15-22(21)17-25/h7-15,18-19H,5-6,16-17H2,1-4H3.
What are the key properties of ethyl 2-[benzoyl(3-methylpentan-2-yl)amino]-1,3-dihydroindene-2-carboxylate?
ethyl 2-[benzoyl(3-methylpentan-2-yl)amino]-1,3-dihydroindene-2-carboxylate has a molecular weight of 393.53 g/mol, XLogP of 4.66, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[benzoyl(3-methylpentan-2-yl)amino]-1,3-dihydroindene-2-carboxylate is sourced from PubChem (CID 91505677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).