2-[(1R,2R,5S)-5-ethoxy-2-[(5-methoxy-7-methyl-1H-indol-4-yl)oxy]cyclohexyl]benzoic acid

C25H29NO5 — CID 178067283

IUPAC2-[(1R,2R,5S)-5-ethoxy-2-[(5-methoxy-7-methyl-1H-indol-4-yl)oxy]cyclohexyl]benzoic acid
SMILESCCO[C@H]1CC[C@@H](Oc2c(OC)cc(C)c3[nH]ccc23)[C@@H](c2ccccc2C(=O)O)C1
InChIInChI=1S/C25H29NO5/c1-4-30-16-9-10-21(20(14-16)17-7-5-6-8-18(17)25(27)28)31-24-19-11-12-26-23(19)15(2)13-22(24)29-3/h5-8,11-13,16,20-21,26H,4,9-10,14H2,1-3H3,(H,27,28)/t16-,20+,21+/m0/s1
InChIKeySMQSSBOWIJTIEW-ZLGUVYLKSA-N
MW423.51 g/mol
LogP5.30
Rot. Bonds7

About 2-[(1R,2R,5S)-5-ethoxy-2-[(5-methoxy-7-methyl-1H-indol-4-yl)oxy]cyclohexyl]benzoic acid

2-[(1R,2R,5S)-5-ethoxy-2-[(5-methoxy-7-methyl-1H-indol-4-yl)oxy]cyclohexyl]benzoic acid (PubChem CID 178067283) has the molecular formula C25H29NO5 and a molecular weight of 423.51 g/mol. Its IUPAC name is 2-[(1R,2R,5S)-5-ethoxy-2-[(5-methoxy-7-methyl-1H-indol-4-yl)oxy]cyclohexyl]benzoic acid.

Molecular Properties

Compound Name2-[(1R,2R,5S)-5-ethoxy-2-[(5-methoxy-7-methyl-1H-indol-4-yl)oxy]cyclohexyl]benzoic acid
PubChem CID178067283
Molecular FormulaC25H29NO5
Molecular Weight423.51 g/mol
Exact Mass423.20
IUPAC Name2-[(1R,2R,5S)-5-ethoxy-2-[(5-methoxy-7-methyl-1H-indol-4-yl)oxy]cyclohexyl]benzoic acid
SMILESCCO[C@H]1CC[C@@H](Oc2c(OC)cc(C)c3[nH]ccc23)[C@@H](c2ccccc2C(=O)O)C1
InChIInChI=1S/C25H29NO5/c1-4-30-16-9-10-21(20(14-16)17-7-5-6-8-18(17)25(27)28)31-24-19-11-12-26-23(19)15(2)13-22(24)29-3/h5-8,11-13,16,20-21,26H,4,9-10,14H2,1-3H3,(H,27,28)/t16-,20+,21+/m0/s1
InChIKeySMQSSBOWIJTIEW-ZLGUVYLKSA-N
XLogP5.30
TPSA80.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.51
LogP ≤ 55.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(1R,2R,5S)-5-ethoxy-2-[(5-methoxy-7-methyl-1H-indol-4-yl)oxy]cyclohexyl]benzoic acid?
The IUPAC name of 2-[(1R,2R,5S)-5-ethoxy-2-[(5-methoxy-7-methyl-1H-indol-4-yl)oxy]cyclohexyl]benzoic acid (CID 178067283) is 2-[(1R,2R,5S)-5-ethoxy-2-[(5-methoxy-7-methyl-1H-indol-4-yl)oxy]cyclohexyl]benzoic acid.
What is the SMILES notation for 2-[(1R,2R,5S)-5-ethoxy-2-[(5-methoxy-7-methyl-1H-indol-4-yl)oxy]cyclohexyl]benzoic acid?
The canonical SMILES for 2-[(1R,2R,5S)-5-ethoxy-2-[(5-methoxy-7-methyl-1H-indol-4-yl)oxy]cyclohexyl]benzoic acid is CCO[C@H]1CC[C@@H](Oc2c(OC)cc(C)c3[nH]ccc23)[C@@H](c2ccccc2C(=O)O)C1.
What is the InChIKey of 2-[(1R,2R,5S)-5-ethoxy-2-[(5-methoxy-7-methyl-1H-indol-4-yl)oxy]cyclohexyl]benzoic acid?
The InChIKey is SMQSSBOWIJTIEW-ZLGUVYLKSA-N. The full InChI is InChI=1S/C25H29NO5/c1-4-30-16-9-10-21(20(14-16)17-7-5-6-8-18(17)25(27)28)31-24-19-11-12-26-23(19)15(2)13-22(24)29-3/h5-8,11-13,16,20-21,26H,4,9-10,14H2,1-3H3,(H,27,28)/t16-,20+,21+/m0/s1.
What are the key properties of 2-[(1R,2R,5S)-5-ethoxy-2-[(5-methoxy-7-methyl-1H-indol-4-yl)oxy]cyclohexyl]benzoic acid?
2-[(1R,2R,5S)-5-ethoxy-2-[(5-methoxy-7-methyl-1H-indol-4-yl)oxy]cyclohexyl]benzoic acid has a molecular weight of 423.51 g/mol, XLogP of 5.30, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,2R,5S)-5-ethoxy-2-[(5-methoxy-7-methyl-1H-indol-4-yl)oxy]cyclohexyl]benzoic acid is sourced from PubChem (CID 178067283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).