methyl (2S)-2-[5-[4-(2,3-dihydro-1H-inden-5-ylcarbamoylamino)-3-fluorophenyl]-3-oxo-1H-isoindol-2-yl]-3-methylbutanoate

C30H30FN3O4 — CID 53302654

About methyl (2S)-2-[5-[4-(2,3-dihydro-1H-inden-5-ylcarbamoylamino)-3-fluorophenyl]-3-oxo-1H-isoindol-2-yl]-3-methylbutanoate

methyl (2S)-2-[5-[4-(2,3-dihydro-1H-inden-5-ylcarbamoylamino)-3-fluorophenyl]-3-oxo-1H-isoindol-2-yl]-3-methylbutanoate (PubChem CID 53302654) has the molecular formula C30H30FN3O4 and a molecular weight of 515.59 g/mol. Its IUPAC name is methyl (2S)-2-[5-[4-(2,3-dihydro-1H-inden-5-ylcarbamoylamino)-3-fluorophenyl]-3-oxo-1H-isoindol-2-yl]-3-methylbutanoate.

Molecular Properties

• Compound Name: methyl (2S)-2-[5-[4-(2,3-dihydro-1H-inden-5-ylcarbamoylamino)-3-fluorophenyl]-3-oxo-1H-isoindol-2-yl]-3-methylbutanoate
• PubChem CID: 53302654
• Molecular Formula: C30H30FN3O4
• Molecular Weight: 515.59 g/mol
• Exact Mass: 515.22
• IUPAC Name: methyl (2S)-2-[5-[4-(2,3-dihydro-1H-inden-5-ylcarbamoylamino)-3-fluorophenyl]-3-oxo-1H-isoindol-2-yl]-3-methylbutanoate
• SMILES: COC(=O)[C@H](C(C)C)N1Cc2ccc(-c3ccc(NC(=O)Nc4ccc5c(c4)CCC5)c(F)c3)cc2C1=O
• InChI: InChI=1S/C30H30FN3O4/c1-17(2)27(29(36)38-3)34-16-22-8-7-20(14-24(22)28(34)35)21-10-12-26(25(31)15-21)33-30(37)32-23-11-9-18-5-4-6-19(18)13-23/h7-15,17,27H,4-6,16H2,1-3H3,(H2,32,33,37)/t27-/m0/s1
• InChIKey: LKYDBKYLENZTOA-MHZLTWQESA-N
• XLogP: 5.78
• TPSA: 87.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	515.59
LogP ≤ 5	5.78
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[5-[4-(2,3-dihydro-1H-inden-5-ylcarbamoylamino)-3-fluorophenyl]-3-oxo-1H-isoindol-2-yl]-3-methylbutanoate?

The IUPAC name of methyl (2S)-2-[5-[4-(2,3-dihydro-1H-inden-5-ylcarbamoylamino)-3-fluorophenyl]-3-oxo-1H-isoindol-2-yl]-3-methylbutanoate (CID 53302654) is methyl (2S)-2-[5-[4-(2,3-dihydro-1H-inden-5-ylcarbamoylamino)-3-fluorophenyl]-3-oxo-1H-isoindol-2-yl]-3-methylbutanoate.

What is the SMILES notation for methyl (2S)-2-[5-[4-(2,3-dihydro-1H-inden-5-ylcarbamoylamino)-3-fluorophenyl]-3-oxo-1H-isoindol-2-yl]-3-methylbutanoate?

The canonical SMILES for methyl (2S)-2-[5-[4-(2,3-dihydro-1H-inden-5-ylcarbamoylamino)-3-fluorophenyl]-3-oxo-1H-isoindol-2-yl]-3-methylbutanoate is COC(=O)[C@H](C(C)C)N1Cc2ccc(-c3ccc(NC(=O)Nc4ccc5c(c4)CCC5)c(F)c3)cc2C1=O.

What is the InChIKey of methyl (2S)-2-[5-[4-(2,3-dihydro-1H-inden-5-ylcarbamoylamino)-3-fluorophenyl]-3-oxo-1H-isoindol-2-yl]-3-methylbutanoate?

The InChIKey is LKYDBKYLENZTOA-MHZLTWQESA-N. The full InChI is InChI=1S/C30H30FN3O4/c1-17(2)27(29(36)38-3)34-16-22-8-7-20(14-24(22)28(34)35)21-10-12-26(25(31)15-21)33-30(37)32-23-11-9-18-5-4-6-19(18)13-23/h7-15,17,27H,4-6,16H2,1-3H3,(H2,32,33,37)/t27-/m0/s1.

What are the key properties of methyl (2S)-2-[5-[4-(2,3-dihydro-1H-inden-5-ylcarbamoylamino)-3-fluorophenyl]-3-oxo-1H-isoindol-2-yl]-3-methylbutanoate?

methyl (2S)-2-[5-[4-(2,3-dihydro-1H-inden-5-ylcarbamoylamino)-3-fluorophenyl]-3-oxo-1H-isoindol-2-yl]-3-methylbutanoate has a molecular weight of 515.59 g/mol, XLogP of 5.78, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S)-2-[5-[4-(2,3-dihydro-1H-inden-5-ylcarbamoylamino)-3-fluorophenyl]-3-oxo-1H-isoindol-2-yl]-3-methylbutanoate is sourced from PubChem (CID 53302654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).