2-[3-[[4-[[(2S)-5-chloro-1-ethyl-2,3-dihydroindol-2-yl]methoxy]-2,5-dimethylbenzoyl]amino]-5-fluorophenyl]acetic acid

C28H28ClFN2O4 — CID 66781924

About 2-[3-[[4-[[(2S)-5-chloro-1-ethyl-2,3-dihydroindol-2-yl]methoxy]-2,5-dimethylbenzoyl]amino]-5-fluorophenyl]acetic acid

2-[3-[[4-[[(2S)-5-chloro-1-ethyl-2,3-dihydroindol-2-yl]methoxy]-2,5-dimethylbenzoyl]amino]-5-fluorophenyl]acetic acid (PubChem CID 66781924) has the molecular formula C28H28ClFN2O4 and a molecular weight of 510.99 g/mol. Its IUPAC name is 2-[3-[[4-[[(2S)-5-chloro-1-ethyl-2,3-dihydroindol-2-yl]methoxy]-2,5-dimethylbenzoyl]amino]-5-fluorophenyl]acetic acid.

Molecular Properties

• Compound Name: 2-[3-[[4-[[(2S)-5-chloro-1-ethyl-2,3-dihydroindol-2-yl]methoxy]-2,5-dimethylbenzoyl]amino]-5-fluorophenyl]acetic acid
• PubChem CID: 66781924
• Molecular Formula: C28H28ClFN2O4
• Molecular Weight: 510.99 g/mol
• Exact Mass: 510.17
• IUPAC Name: 2-[3-[[4-[[(2S)-5-chloro-1-ethyl-2,3-dihydroindol-2-yl]methoxy]-2,5-dimethylbenzoyl]amino]-5-fluorophenyl]acetic acid
• SMILES: CCN1c2ccc(Cl)cc2C[C@H]1COc1cc(C)c(C(=O)Nc2cc(F)cc(CC(=O)O)c2)cc1C
• InChI: InChI=1S/C28H28ClFN2O4/c1-4-32-23(13-19-12-20(29)5-6-25(19)32)15-36-26-8-16(2)24(7-17(26)3)28(35)31-22-10-18(11-27(33)34)9-21(30)14-22/h5-10,12,14,23H,4,11,13,15H2,1-3H3,(H,31,35)(H,33,34)/t23-/m0/s1
• InChIKey: XNVKSWATVMSYTF-QHCPKHFHSA-N
• XLogP: 5.81
• TPSA: 78.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	510.99
LogP ≤ 5	5.81
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[4-[[(2S)-5-chloro-1-ethyl-2,3-dihydroindol-2-yl]methoxy]-2,5-dimethylbenzoyl]amino]-5-fluorophenyl]acetic acid?

The IUPAC name of 2-[3-[[4-[[(2S)-5-chloro-1-ethyl-2,3-dihydroindol-2-yl]methoxy]-2,5-dimethylbenzoyl]amino]-5-fluorophenyl]acetic acid (CID 66781924) is 2-[3-[[4-[[(2S)-5-chloro-1-ethyl-2,3-dihydroindol-2-yl]methoxy]-2,5-dimethylbenzoyl]amino]-5-fluorophenyl]acetic acid.

What is the SMILES notation for 2-[3-[[4-[[(2S)-5-chloro-1-ethyl-2,3-dihydroindol-2-yl]methoxy]-2,5-dimethylbenzoyl]amino]-5-fluorophenyl]acetic acid?

The canonical SMILES for 2-[3-[[4-[[(2S)-5-chloro-1-ethyl-2,3-dihydroindol-2-yl]methoxy]-2,5-dimethylbenzoyl]amino]-5-fluorophenyl]acetic acid is CCN1c2ccc(Cl)cc2C[C@H]1COc1cc(C)c(C(=O)Nc2cc(F)cc(CC(=O)O)c2)cc1C.

What is the InChIKey of 2-[3-[[4-[[(2S)-5-chloro-1-ethyl-2,3-dihydroindol-2-yl]methoxy]-2,5-dimethylbenzoyl]amino]-5-fluorophenyl]acetic acid?

The InChIKey is XNVKSWATVMSYTF-QHCPKHFHSA-N. The full InChI is InChI=1S/C28H28ClFN2O4/c1-4-32-23(13-19-12-20(29)5-6-25(19)32)15-36-26-8-16(2)24(7-17(26)3)28(35)31-22-10-18(11-27(33)34)9-21(30)14-22/h5-10,12,14,23H,4,11,13,15H2,1-3H3,(H,31,35)(H,33,34)/t23-/m0/s1.

What are the key properties of 2-[3-[[4-[[(2S)-5-chloro-1-ethyl-2,3-dihydroindol-2-yl]methoxy]-2,5-dimethylbenzoyl]amino]-5-fluorophenyl]acetic acid?

2-[3-[[4-[[(2S)-5-chloro-1-ethyl-2,3-dihydroindol-2-yl]methoxy]-2,5-dimethylbenzoyl]amino]-5-fluorophenyl]acetic acid has a molecular weight of 510.99 g/mol, XLogP of 5.81, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[[4-[[(2S)-5-chloro-1-ethyl-2,3-dihydroindol-2-yl]methoxy]-2,5-dimethylbenzoyl]amino]-5-fluorophenyl]acetic acid is sourced from PubChem (CID 66781924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).