methyl (3S)-3-[4-[[(1R)-7-fluoro-4-[5-[(3R)-oxolan-3-yl]oxy-2-pyridinyl]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]hex-4-ynoate

C31H30FNO5 — CID 135124755

About methyl (3S)-3-[4-[[(1R)-7-fluoro-4-[5-[(3R)-oxolan-3-yl]oxy-2-pyridinyl]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]hex-4-ynoate

methyl (3S)-3-[4-[[(1R)-7-fluoro-4-[5-[(3R)-oxolan-3-yl]oxy-2-pyridinyl]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]hex-4-ynoate (PubChem CID 135124755) has the molecular formula C31H30FNO5 and a molecular weight of 515.58 g/mol. Its IUPAC name is methyl (3S)-3-[4-[[(1R)-7-fluoro-4-[5-[(3R)-oxolan-3-yl]oxy-2-pyridinyl]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]hex-4-ynoate.

Molecular Properties

• Compound Name: methyl (3S)-3-[4-[[(1R)-7-fluoro-4-[5-[(3R)-oxolan-3-yl]oxy-2-pyridinyl]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]hex-4-ynoate
• PubChem CID: 135124755
• Molecular Formula: C31H30FNO5
• Molecular Weight: 515.58 g/mol
• Exact Mass: 515.21
• IUPAC Name: methyl (3S)-3-[4-[[(1R)-7-fluoro-4-[5-[(3R)-oxolan-3-yl]oxy-2-pyridinyl]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]hex-4-ynoate
• SMILES: CC#C[C@@H](CC(=O)OC)c1ccc(O[C@@H]2CCc3c(-c4ccc(O[C@@H]5CCOC5)cn4)ccc(F)c32)cc1
• InChI: InChI=1S/C31H30FNO5/c1-3-4-21(17-30(34)35-2)20-5-7-22(8-6-20)38-29-14-11-26-25(10-12-27(32)31(26)29)28-13-9-23(18-33-28)37-24-15-16-36-19-24/h5-10,12-13,18,21,24,29H,11,14-17,19H2,1-2H3/t21-,24+,29+/m0/s1
• InChIKey: CDQCTZXYNPCGNG-ZWWHJUMASA-N
• XLogP: 5.79
• TPSA: 66.88 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	515.58
LogP ≤ 5	5.79
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-3-[4-[[(1R)-7-fluoro-4-[5-[(3R)-oxolan-3-yl]oxy-2-pyridinyl]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]hex-4-ynoate?

The IUPAC name of methyl (3S)-3-[4-[[(1R)-7-fluoro-4-[5-[(3R)-oxolan-3-yl]oxy-2-pyridinyl]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]hex-4-ynoate (CID 135124755) is methyl (3S)-3-[4-[[(1R)-7-fluoro-4-[5-[(3R)-oxolan-3-yl]oxy-2-pyridinyl]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]hex-4-ynoate.

What is the SMILES notation for methyl (3S)-3-[4-[[(1R)-7-fluoro-4-[5-[(3R)-oxolan-3-yl]oxy-2-pyridinyl]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]hex-4-ynoate?

The canonical SMILES for methyl (3S)-3-[4-[[(1R)-7-fluoro-4-[5-[(3R)-oxolan-3-yl]oxy-2-pyridinyl]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]hex-4-ynoate is CC#C[C@@H](CC(=O)OC)c1ccc(O[C@@H]2CCc3c(-c4ccc(O[C@@H]5CCOC5)cn4)ccc(F)c32)cc1.

What is the InChIKey of methyl (3S)-3-[4-[[(1R)-7-fluoro-4-[5-[(3R)-oxolan-3-yl]oxy-2-pyridinyl]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]hex-4-ynoate?

The InChIKey is CDQCTZXYNPCGNG-ZWWHJUMASA-N. The full InChI is InChI=1S/C31H30FNO5/c1-3-4-21(17-30(34)35-2)20-5-7-22(8-6-20)38-29-14-11-26-25(10-12-27(32)31(26)29)28-13-9-23(18-33-28)37-24-15-16-36-19-24/h5-10,12-13,18,21,24,29H,11,14-17,19H2,1-2H3/t21-,24+,29+/m0/s1.

What are the key properties of methyl (3S)-3-[4-[[(1R)-7-fluoro-4-[5-[(3R)-oxolan-3-yl]oxy-2-pyridinyl]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]hex-4-ynoate?

methyl (3S)-3-[4-[[(1R)-7-fluoro-4-[5-[(3R)-oxolan-3-yl]oxy-2-pyridinyl]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]hex-4-ynoate has a molecular weight of 515.58 g/mol, XLogP of 5.79, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (3S)-3-[4-[[(1R)-7-fluoro-4-[5-[(3R)-oxolan-3-yl]oxy-2-pyridinyl]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]hex-4-ynoate is sourced from PubChem (CID 135124755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).