trans-ethyl (1S,2S)-2-[4-[[(1R)-7-fluoro-4-(1-methylindazol-6-yl)oxy-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]cyclopropane-1-carboxylate

C29H27FN2O4 — CID 118099601

IUPACtrans-ethyl (1S,2S)-2-[4-[[(1R)-7-fluoro-4-(1-methylindazol-6-yl)oxy-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]cyclopropane-1-carboxylate
SMILESCCOC(=O)[C@H]1C[C@@H]1c1ccc(O[C@@H]2CCc3c(Oc4ccc5cnn(C)c5c4)ccc(F)c32)cc1
InChIInChI=1S/C29H27FN2O4/c1-3-34-29(33)23-15-22(23)17-4-7-19(8-5-17)35-27-12-10-21-26(13-11-24(30)28(21)27)36-20-9-6-18-16-31-32(2)25(18)14-20/h4-9,11,13-14,16,22-23,27H,3,10,12,15H2,1-2H3/t22-,23+,27-/m1/s1
InChIKeyJVLJVDOAPZORCA-QSEAXJEQSA-N
MW486.54 g/mol
LogP6.24
Rot. Bonds7

About trans-ethyl (1S,2S)-2-[4-[[(1R)-7-fluoro-4-(1-methylindazol-6-yl)oxy-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]cyclopropane-1-carboxylate

trans-ethyl (1S,2S)-2-[4-[[(1R)-7-fluoro-4-(1-methylindazol-6-yl)oxy-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]cyclopropane-1-carboxylate (PubChem CID 118099601) has the molecular formula C29H27FN2O4 and a molecular weight of 486.54 g/mol. Its IUPAC name is trans-ethyl (1S,2S)-2-[4-[[(1R)-7-fluoro-4-(1-methylindazol-6-yl)oxy-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]cyclopropane-1-carboxylate.

Molecular Properties

Compound Nametrans-ethyl (1S,2S)-2-[4-[[(1R)-7-fluoro-4-(1-methylindazol-6-yl)oxy-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]cyclopropane-1-carboxylate
PubChem CID118099601
Molecular FormulaC29H27FN2O4
Molecular Weight486.54 g/mol
Exact Mass486.20
IUPAC Nametrans-ethyl (1S,2S)-2-[4-[[(1R)-7-fluoro-4-(1-methylindazol-6-yl)oxy-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]cyclopropane-1-carboxylate
SMILESCCOC(=O)[C@H]1C[C@@H]1c1ccc(O[C@@H]2CCc3c(Oc4ccc5cnn(C)c5c4)ccc(F)c32)cc1
InChIInChI=1S/C29H27FN2O4/c1-3-34-29(33)23-15-22(23)17-4-7-19(8-5-17)35-27-12-10-21-26(13-11-24(30)28(21)27)36-20-9-6-18-16-31-32(2)25(18)14-20/h4-9,11,13-14,16,22-23,27H,3,10,12,15H2,1-2H3/t22-,23+,27-/m1/s1
InChIKeyJVLJVDOAPZORCA-QSEAXJEQSA-N
XLogP6.24
TPSA62.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.54
LogP ≤ 56.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze trans-ethyl (1S,2S)-2-[4-[[(1R)-7-fluoro-4-(1-methylindazol-6-yl)oxy-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]cyclopropane-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of trans-ethyl (1S,2S)-2-[4-[[(1R)-7-fluoro-4-(1-methylindazol-6-yl)oxy-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]cyclopropane-1-carboxylate?
The IUPAC name of trans-ethyl (1S,2S)-2-[4-[[(1R)-7-fluoro-4-(1-methylindazol-6-yl)oxy-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]cyclopropane-1-carboxylate (CID 118099601) is trans-ethyl (1S,2S)-2-[4-[[(1R)-7-fluoro-4-(1-methylindazol-6-yl)oxy-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]cyclopropane-1-carboxylate.
What is the SMILES notation for trans-ethyl (1S,2S)-2-[4-[[(1R)-7-fluoro-4-(1-methylindazol-6-yl)oxy-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]cyclopropane-1-carboxylate?
The canonical SMILES for trans-ethyl (1S,2S)-2-[4-[[(1R)-7-fluoro-4-(1-methylindazol-6-yl)oxy-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]cyclopropane-1-carboxylate is CCOC(=O)[C@H]1C[C@@H]1c1ccc(O[C@@H]2CCc3c(Oc4ccc5cnn(C)c5c4)ccc(F)c32)cc1.
What is the InChIKey of trans-ethyl (1S,2S)-2-[4-[[(1R)-7-fluoro-4-(1-methylindazol-6-yl)oxy-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]cyclopropane-1-carboxylate?
The InChIKey is JVLJVDOAPZORCA-QSEAXJEQSA-N. The full InChI is InChI=1S/C29H27FN2O4/c1-3-34-29(33)23-15-22(23)17-4-7-19(8-5-17)35-27-12-10-21-26(13-11-24(30)28(21)27)36-20-9-6-18-16-31-32(2)25(18)14-20/h4-9,11,13-14,16,22-23,27H,3,10,12,15H2,1-2H3/t22-,23+,27-/m1/s1.
What are the key properties of trans-ethyl (1S,2S)-2-[4-[[(1R)-7-fluoro-4-(1-methylindazol-6-yl)oxy-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]cyclopropane-1-carboxylate?
trans-ethyl (1S,2S)-2-[4-[[(1R)-7-fluoro-4-(1-methylindazol-6-yl)oxy-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]cyclopropane-1-carboxylate has a molecular weight of 486.54 g/mol, XLogP of 6.24, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for trans-ethyl (1S,2S)-2-[4-[[(1R)-7-fluoro-4-(1-methylindazol-6-yl)oxy-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]cyclopropane-1-carboxylate is sourced from PubChem (CID 118099601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).