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

C27H23FN2O3 — CID 72700206

IUPACtrans-(1S,2S)-2-[4-[[(1R)-7-fluoro-4-(1-methylindazol-7-yl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]cyclopropane-1-carboxylic acid
SMILESCn1ncc2cccc(-c3ccc(F)c4c3CC[C@H]4Oc3ccc([C@H]4C[C@@H]4C(=O)O)cc3)c21
InChIInChI=1S/C27H23FN2O3/c1-30-26-16(14-29-30)3-2-4-20(26)18-9-11-23(28)25-19(18)10-12-24(25)33-17-7-5-15(6-8-17)21-13-22(21)27(31)32/h2-9,11,14,21-22,24H,10,12-13H2,1H3,(H,31,32)/t21-,22+,24-/m1/s1
InChIKeyMVHFIMVFLCOUTR-AOHZBQACSA-N
MW442.49 g/mol
LogP5.63
Rot. Bonds5

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

trans-(1S,2S)-2-[4-[[(1R)-7-fluoro-4-(1-methylindazol-7-yl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]cyclopropane-1-carboxylic acid (PubChem CID 72700206) has the molecular formula C27H23FN2O3 and a molecular weight of 442.49 g/mol. Its IUPAC name is trans-(1S,2S)-2-[4-[[(1R)-7-fluoro-4-(1-methylindazol-7-yl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1S,2S)-2-[4-[[(1R)-7-fluoro-4-(1-methylindazol-7-yl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]cyclopropane-1-carboxylic acid
PubChem CID72700206
Molecular FormulaC27H23FN2O3
Molecular Weight442.49 g/mol
Exact Mass442.17
IUPAC Nametrans-(1S,2S)-2-[4-[[(1R)-7-fluoro-4-(1-methylindazol-7-yl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]cyclopropane-1-carboxylic acid
SMILESCn1ncc2cccc(-c3ccc(F)c4c3CC[C@H]4Oc3ccc([C@H]4C[C@@H]4C(=O)O)cc3)c21
InChIInChI=1S/C27H23FN2O3/c1-30-26-16(14-29-30)3-2-4-20(26)18-9-11-23(28)25-19(18)10-12-24(25)33-17-7-5-15(6-8-17)21-13-22(21)27(31)32/h2-9,11,14,21-22,24H,10,12-13H2,1H3,(H,31,32)/t21-,22+,24-/m1/s1
InChIKeyMVHFIMVFLCOUTR-AOHZBQACSA-N
XLogP5.63
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.49
LogP ≤ 55.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of trans-(1S,2S)-2-[4-[[(1R)-7-fluoro-4-(1-methylindazol-7-yl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]cyclopropane-1-carboxylic acid?
The IUPAC name of trans-(1S,2S)-2-[4-[[(1R)-7-fluoro-4-(1-methylindazol-7-yl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]cyclopropane-1-carboxylic acid (CID 72700206) is trans-(1S,2S)-2-[4-[[(1R)-7-fluoro-4-(1-methylindazol-7-yl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for trans-(1S,2S)-2-[4-[[(1R)-7-fluoro-4-(1-methylindazol-7-yl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for trans-(1S,2S)-2-[4-[[(1R)-7-fluoro-4-(1-methylindazol-7-yl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]cyclopropane-1-carboxylic acid is Cn1ncc2cccc(-c3ccc(F)c4c3CC[C@H]4Oc3ccc([C@H]4C[C@@H]4C(=O)O)cc3)c21.
What is the InChIKey of trans-(1S,2S)-2-[4-[[(1R)-7-fluoro-4-(1-methylindazol-7-yl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]cyclopropane-1-carboxylic acid?
The InChIKey is MVHFIMVFLCOUTR-AOHZBQACSA-N. The full InChI is InChI=1S/C27H23FN2O3/c1-30-26-16(14-29-30)3-2-4-20(26)18-9-11-23(28)25-19(18)10-12-24(25)33-17-7-5-15(6-8-17)21-13-22(21)27(31)32/h2-9,11,14,21-22,24H,10,12-13H2,1H3,(H,31,32)/t21-,22+,24-/m1/s1.
What are the key properties of trans-(1S,2S)-2-[4-[[(1R)-7-fluoro-4-(1-methylindazol-7-yl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]cyclopropane-1-carboxylic acid?
trans-(1S,2S)-2-[4-[[(1R)-7-fluoro-4-(1-methylindazol-7-yl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]cyclopropane-1-carboxylic acid has a molecular weight of 442.49 g/mol, XLogP of 5.63, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,2S)-2-[4-[[(1R)-7-fluoro-4-(1-methylindazol-7-yl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 72700206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).