trans-(1S,3S)-3-[1-(4-fluoro-3-methylphenyl)-5-hydroxy-2-propan-2-ylindol-3-yl]cyclopentane-1-carboxylic acid

C24H26FNO3 — CID 156877133

IUPACtrans-(1S,3S)-3-[1-(4-fluoro-3-methylphenyl)-5-hydroxy-2-propan-2-ylindol-3-yl]cyclopentane-1-carboxylic acid
SMILESCc1cc(-n2c(C(C)C)c([C@H]3CC[C@H](C(=O)O)C3)c3cc(O)ccc32)ccc1F
InChIInChI=1S/C24H26FNO3/c1-13(2)23-22(15-4-5-16(11-15)24(28)29)19-12-18(27)7-9-21(19)26(23)17-6-8-20(25)14(3)10-17/h6-10,12-13,15-16,27H,4-5,11H2,1-3H3,(H,28,29)/t15-,16-/m0/s1
InChIKeyDLWNAJQFNKOYNK-HOTGVXAUSA-N
MW395.47 g/mol
LogP5.88
Rot. Bonds4

About trans-(1S,3S)-3-[1-(4-fluoro-3-methylphenyl)-5-hydroxy-2-propan-2-ylindol-3-yl]cyclopentane-1-carboxylic acid

trans-(1S,3S)-3-[1-(4-fluoro-3-methylphenyl)-5-hydroxy-2-propan-2-ylindol-3-yl]cyclopentane-1-carboxylic acid (PubChem CID 156877133) has the molecular formula C24H26FNO3 and a molecular weight of 395.47 g/mol. Its IUPAC name is trans-(1S,3S)-3-[1-(4-fluoro-3-methylphenyl)-5-hydroxy-2-propan-2-ylindol-3-yl]cyclopentane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1S,3S)-3-[1-(4-fluoro-3-methylphenyl)-5-hydroxy-2-propan-2-ylindol-3-yl]cyclopentane-1-carboxylic acid
PubChem CID156877133
Molecular FormulaC24H26FNO3
Molecular Weight395.47 g/mol
Exact Mass395.19
IUPAC Nametrans-(1S,3S)-3-[1-(4-fluoro-3-methylphenyl)-5-hydroxy-2-propan-2-ylindol-3-yl]cyclopentane-1-carboxylic acid
SMILESCc1cc(-n2c(C(C)C)c([C@H]3CC[C@H](C(=O)O)C3)c3cc(O)ccc32)ccc1F
InChIInChI=1S/C24H26FNO3/c1-13(2)23-22(15-4-5-16(11-15)24(28)29)19-12-18(27)7-9-21(19)26(23)17-6-8-20(25)14(3)10-17/h6-10,12-13,15-16,27H,4-5,11H2,1-3H3,(H,28,29)/t15-,16-/m0/s1
InChIKeyDLWNAJQFNKOYNK-HOTGVXAUSA-N
XLogP5.88
TPSA62.46 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.47
LogP ≤ 55.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of trans-(1S,3S)-3-[1-(4-fluoro-3-methylphenyl)-5-hydroxy-2-propan-2-ylindol-3-yl]cyclopentane-1-carboxylic acid?
The IUPAC name of trans-(1S,3S)-3-[1-(4-fluoro-3-methylphenyl)-5-hydroxy-2-propan-2-ylindol-3-yl]cyclopentane-1-carboxylic acid (CID 156877133) is trans-(1S,3S)-3-[1-(4-fluoro-3-methylphenyl)-5-hydroxy-2-propan-2-ylindol-3-yl]cyclopentane-1-carboxylic acid.
What is the SMILES notation for trans-(1S,3S)-3-[1-(4-fluoro-3-methylphenyl)-5-hydroxy-2-propan-2-ylindol-3-yl]cyclopentane-1-carboxylic acid?
The canonical SMILES for trans-(1S,3S)-3-[1-(4-fluoro-3-methylphenyl)-5-hydroxy-2-propan-2-ylindol-3-yl]cyclopentane-1-carboxylic acid is Cc1cc(-n2c(C(C)C)c([C@H]3CC[C@H](C(=O)O)C3)c3cc(O)ccc32)ccc1F.
What is the InChIKey of trans-(1S,3S)-3-[1-(4-fluoro-3-methylphenyl)-5-hydroxy-2-propan-2-ylindol-3-yl]cyclopentane-1-carboxylic acid?
The InChIKey is DLWNAJQFNKOYNK-HOTGVXAUSA-N. The full InChI is InChI=1S/C24H26FNO3/c1-13(2)23-22(15-4-5-16(11-15)24(28)29)19-12-18(27)7-9-21(19)26(23)17-6-8-20(25)14(3)10-17/h6-10,12-13,15-16,27H,4-5,11H2,1-3H3,(H,28,29)/t15-,16-/m0/s1.
What are the key properties of trans-(1S,3S)-3-[1-(4-fluoro-3-methylphenyl)-5-hydroxy-2-propan-2-ylindol-3-yl]cyclopentane-1-carboxylic acid?
trans-(1S,3S)-3-[1-(4-fluoro-3-methylphenyl)-5-hydroxy-2-propan-2-ylindol-3-yl]cyclopentane-1-carboxylic acid has a molecular weight of 395.47 g/mol, XLogP of 5.88, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,3S)-3-[1-(4-fluoro-3-methylphenyl)-5-hydroxy-2-propan-2-ylindol-3-yl]cyclopentane-1-carboxylic acid is sourced from PubChem (CID 156877133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).