methyl (2S)-5-fluoro-2-[[3-methyl-2-(2-methylpropyl)benzoyl]amino]-1,3-dihydroindene-2-carboxylate

C23H26FNO3 — CID 59314342

IUPACmethyl (2S)-5-fluoro-2-[[3-methyl-2-(2-methylpropyl)benzoyl]amino]-1,3-dihydroindene-2-carboxylate
SMILESCOC(=O)[C@]1(NC(=O)c2cccc(C)c2CC(C)C)Cc2ccc(F)cc2C1
InChIInChI=1S/C23H26FNO3/c1-14(2)10-20-15(3)6-5-7-19(20)21(26)25-23(22(27)28-4)12-16-8-9-18(24)11-17(16)13-23/h5-9,11,14H,10,12-13H2,1-4H3,(H,25,26)/t23-/m0/s1
InChIKeyPBUZYOKTCCWMOO-QHCPKHFHSA-N
MW383.46 g/mol
LogP3.77
Rot. Bonds5

About methyl (2S)-5-fluoro-2-[[3-methyl-2-(2-methylpropyl)benzoyl]amino]-1,3-dihydroindene-2-carboxylate

methyl (2S)-5-fluoro-2-[[3-methyl-2-(2-methylpropyl)benzoyl]amino]-1,3-dihydroindene-2-carboxylate (PubChem CID 59314342) has the molecular formula C23H26FNO3 and a molecular weight of 383.46 g/mol. Its IUPAC name is methyl (2S)-5-fluoro-2-[[3-methyl-2-(2-methylpropyl)benzoyl]amino]-1,3-dihydroindene-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S)-5-fluoro-2-[[3-methyl-2-(2-methylpropyl)benzoyl]amino]-1,3-dihydroindene-2-carboxylate
PubChem CID59314342
Molecular FormulaC23H26FNO3
Molecular Weight383.46 g/mol
Exact Mass383.19
IUPAC Namemethyl (2S)-5-fluoro-2-[[3-methyl-2-(2-methylpropyl)benzoyl]amino]-1,3-dihydroindene-2-carboxylate
SMILESCOC(=O)[C@]1(NC(=O)c2cccc(C)c2CC(C)C)Cc2ccc(F)cc2C1
InChIInChI=1S/C23H26FNO3/c1-14(2)10-20-15(3)6-5-7-19(20)21(26)25-23(22(27)28-4)12-16-8-9-18(24)11-17(16)13-23/h5-9,11,14H,10,12-13H2,1-4H3,(H,25,26)/t23-/m0/s1
InChIKeyPBUZYOKTCCWMOO-QHCPKHFHSA-N
XLogP3.77
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.46
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-5-fluoro-2-[[3-methyl-2-(2-methylpropyl)benzoyl]amino]-1,3-dihydroindene-2-carboxylic acid
CID 71044102
ethyl 2-[[2-(cyclopenten-1-yl)-3-methylbenzoyl]amino]-5-fluoro-1,3-dihydroindene-2-carboxylate
CID 59314386
5-fluoro-2-[[3-methyl-2-(2-methylprop-1-enyl)benzoyl]amino]-1,3-dihydroindene-2-carboxylic acid
CID 25160799
2-[(2-cyclobutyloxy-3-methylbenzoyl)amino]-5-fluoro-1,3-dihydroindene-2-carboxylic acid
CID 25160667
[5-fluoro-2-(5,6,7,8-tetrahydronaphthalene-1-carbonylamino)-1,3-dihydroindene-2-carbonyl] 2-(5,6,7,8-tetrahydronaphthalene-1-carbonylamino)-5-(trifluoromethyl)-1,3-dihydroindene-2-carboxylate
CID 87548662
methyl 2-[(3-methyl-2-prop-2-enoxybenzoyl)amino]-1,3-dihydrophenalene-2-carboxylate
CID 59314222
2-[[3-methyl-2-(2-methylpropanoyl)benzoyl]amino]-1,3-dihydroindene-2-carboxylic acid
CID 25160922
5-cyano-2-[(3-methyl-2-propan-2-yloxybenzoyl)amino]-1,3-dihydroindene-2-carboxylic acid
CID 59314103
ethyl 2-[(3,5-dichloro-2-cyclobutyloxybenzoyl)amino]-5-fluoro-1,3-dihydroindene-2-carboxylate
CID 59314158
2-[(2-hex-2-enyl-3-methylbenzoyl)amino]-1,3-dihydroindene-2-carboxylic acid
CID 68720571
methyl 2-[[3-[(4-fluorobenzoyl)amino]-4-methoxybenzoyl]amino]-1,3-dihydroindene-2-carboxylate
CID 142764640
ethyl 2-[[4-(difluoromethoxy)-2-methylbenzoyl]amino]-1,3-dihydroindene-2-carboxylate
CID 59314384

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-5-fluoro-2-[[3-methyl-2-(2-methylpropyl)benzoyl]amino]-1,3-dihydroindene-2-carboxylate?
The IUPAC name of methyl (2S)-5-fluoro-2-[[3-methyl-2-(2-methylpropyl)benzoyl]amino]-1,3-dihydroindene-2-carboxylate (CID 59314342) is methyl (2S)-5-fluoro-2-[[3-methyl-2-(2-methylpropyl)benzoyl]amino]-1,3-dihydroindene-2-carboxylate.
What is the SMILES notation for methyl (2S)-5-fluoro-2-[[3-methyl-2-(2-methylpropyl)benzoyl]amino]-1,3-dihydroindene-2-carboxylate?
The canonical SMILES for methyl (2S)-5-fluoro-2-[[3-methyl-2-(2-methylpropyl)benzoyl]amino]-1,3-dihydroindene-2-carboxylate is COC(=O)[C@]1(NC(=O)c2cccc(C)c2CC(C)C)Cc2ccc(F)cc2C1.
What is the InChIKey of methyl (2S)-5-fluoro-2-[[3-methyl-2-(2-methylpropyl)benzoyl]amino]-1,3-dihydroindene-2-carboxylate?
The InChIKey is PBUZYOKTCCWMOO-QHCPKHFHSA-N. The full InChI is InChI=1S/C23H26FNO3/c1-14(2)10-20-15(3)6-5-7-19(20)21(26)25-23(22(27)28-4)12-16-8-9-18(24)11-17(16)13-23/h5-9,11,14H,10,12-13H2,1-4H3,(H,25,26)/t23-/m0/s1.
What are the key properties of methyl (2S)-5-fluoro-2-[[3-methyl-2-(2-methylpropyl)benzoyl]amino]-1,3-dihydroindene-2-carboxylate?
methyl (2S)-5-fluoro-2-[[3-methyl-2-(2-methylpropyl)benzoyl]amino]-1,3-dihydroindene-2-carboxylate has a molecular weight of 383.46 g/mol, XLogP of 3.77, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-5-fluoro-2-[[3-methyl-2-(2-methylpropyl)benzoyl]amino]-1,3-dihydroindene-2-carboxylate is sourced from PubChem (CID 59314342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).