4-[(1S,2R,5S)-2-[(5,7-dimethyl-1H-indol-4-yl)oxy]-5-methoxycyclohexyl]benzoic acid

C24H27NO4 — CID 176958168

IUPAC4-[(1S,2R,5S)-2-[(5,7-dimethyl-1H-indol-4-yl)oxy]-5-methoxycyclohexyl]benzoic acid
SMILESCO[C@H]1CC[C@@H](Oc2c(C)cc(C)c3[nH]ccc23)[C@H](c2ccc(C(=O)O)cc2)C1
InChIInChI=1S/C24H27NO4/c1-14-12-15(2)23(19-10-11-25-22(14)19)29-21-9-8-18(28-3)13-20(21)16-4-6-17(7-5-16)24(26)27/h4-7,10-12,18,20-21,25H,8-9,13H2,1-3H3,(H,26,27)/t18-,20-,21+/m0/s1
InChIKeyJBUYLOQMEBPRRM-SESVDKBCSA-N
MW393.48 g/mol
LogP5.21
Rot. Bonds5

About 4-[(1S,2R,5S)-2-[(5,7-dimethyl-1H-indol-4-yl)oxy]-5-methoxycyclohexyl]benzoic acid

4-[(1S,2R,5S)-2-[(5,7-dimethyl-1H-indol-4-yl)oxy]-5-methoxycyclohexyl]benzoic acid (PubChem CID 176958168) has the molecular formula C24H27NO4 and a molecular weight of 393.48 g/mol. Its IUPAC name is 4-[(1S,2R,5S)-2-[(5,7-dimethyl-1H-indol-4-yl)oxy]-5-methoxycyclohexyl]benzoic acid.

Molecular Properties

Compound Name4-[(1S,2R,5S)-2-[(5,7-dimethyl-1H-indol-4-yl)oxy]-5-methoxycyclohexyl]benzoic acid
PubChem CID176958168
Molecular FormulaC24H27NO4
Molecular Weight393.48 g/mol
Exact Mass393.19
IUPAC Name4-[(1S,2R,5S)-2-[(5,7-dimethyl-1H-indol-4-yl)oxy]-5-methoxycyclohexyl]benzoic acid
SMILESCO[C@H]1CC[C@@H](Oc2c(C)cc(C)c3[nH]ccc23)[C@H](c2ccc(C(=O)O)cc2)C1
InChIInChI=1S/C24H27NO4/c1-14-12-15(2)23(19-10-11-25-22(14)19)29-21-9-8-18(28-3)13-20(21)16-4-6-17(7-5-16)24(26)27/h4-7,10-12,18,20-21,25H,8-9,13H2,1-3H3,(H,26,27)/t18-,20-,21+/m0/s1
InChIKeyJBUYLOQMEBPRRM-SESVDKBCSA-N
XLogP5.21
TPSA71.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.48
LogP ≤ 55.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 4-[(1S,2R,5S)-2-[(5,7-dimethyl-1H-indol-4-yl)oxy]-5-methoxycyclohexyl]benzoic acid with MolForge

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Related Compounds

4-[(1R,2S,5S)-5-ethoxy-2-[(5-methoxy-7-methyl-1H-indol-4-yl)oxy]cyclohexyl]benzoic acid
CID 171842442
4-[(2S,4S)-1-[(5,7-dimethyl-1H-indol-4-yl)methyl]-4-methoxypiperidin-2-yl]benzoic acid
CID 90467757
4-[(1R,2S,5S)-5-(cyclopropylmethoxy)-2-[(5,7-dimethyl-1H-indol-4-yl)methyl]cyclohexyl]benzoic acid
CID 169209611
4-[(3S,4S)-4-[(5-methoxy-7-methyl-1H-indol-4-yl)oxy]-1-(2,2,2-trifluoroethyl)piperidin-3-yl]benzoic acid
CID 171842446
4-[(3R,4R)-4-[(5-methoxy-7-methyl-1H-indol-4-yl)oxy]-1-(3,3,3-trifluoropropyl)piperidin-3-yl]benzoic acid
CID 171842470
2-[(1R,2R,5S)-5-ethoxy-2-[(5-methoxy-7-methyl-1H-indol-4-yl)oxy]cyclohexyl]benzoic acid
CID 178067283
4-[1-[(5,7-dimethyl-1H-indol-4-yl)methyl]-4-methoxypiperidin-2-yl]benzenecarbothioic S-acid
CID 134382409
4-[(2R,4R)-4-cyclobutyloxy-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperidin-2-yl]benzoic acid
CID 166158269
4-[(2S)-4-ethoxy-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperidin-2-yl]benzoic acid;hydrochloride
CID 174060312
4-[(2S,4S)-4-cyclobutyl-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperidin-2-yl]benzoic acid
CID 166158652
4-[(2R,4R)-4-cyclobutyl-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperidin-2-yl]benzoic acid
CID 166158458
4-[(2R,4R)-4-cyclopropyl-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperidin-2-yl]benzoic acid
CID 166158625

Frequently Asked Questions

What is the IUPAC name of 4-[(1S,2R,5S)-2-[(5,7-dimethyl-1H-indol-4-yl)oxy]-5-methoxycyclohexyl]benzoic acid?
The IUPAC name of 4-[(1S,2R,5S)-2-[(5,7-dimethyl-1H-indol-4-yl)oxy]-5-methoxycyclohexyl]benzoic acid (CID 176958168) is 4-[(1S,2R,5S)-2-[(5,7-dimethyl-1H-indol-4-yl)oxy]-5-methoxycyclohexyl]benzoic acid.
What is the SMILES notation for 4-[(1S,2R,5S)-2-[(5,7-dimethyl-1H-indol-4-yl)oxy]-5-methoxycyclohexyl]benzoic acid?
The canonical SMILES for 4-[(1S,2R,5S)-2-[(5,7-dimethyl-1H-indol-4-yl)oxy]-5-methoxycyclohexyl]benzoic acid is CO[C@H]1CC[C@@H](Oc2c(C)cc(C)c3[nH]ccc23)[C@H](c2ccc(C(=O)O)cc2)C1.
What is the InChIKey of 4-[(1S,2R,5S)-2-[(5,7-dimethyl-1H-indol-4-yl)oxy]-5-methoxycyclohexyl]benzoic acid?
The InChIKey is JBUYLOQMEBPRRM-SESVDKBCSA-N. The full InChI is InChI=1S/C24H27NO4/c1-14-12-15(2)23(19-10-11-25-22(14)19)29-21-9-8-18(28-3)13-20(21)16-4-6-17(7-5-16)24(26)27/h4-7,10-12,18,20-21,25H,8-9,13H2,1-3H3,(H,26,27)/t18-,20-,21+/m0/s1.
What are the key properties of 4-[(1S,2R,5S)-2-[(5,7-dimethyl-1H-indol-4-yl)oxy]-5-methoxycyclohexyl]benzoic acid?
4-[(1S,2R,5S)-2-[(5,7-dimethyl-1H-indol-4-yl)oxy]-5-methoxycyclohexyl]benzoic acid has a molecular weight of 393.48 g/mol, XLogP of 5.21, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S,2R,5S)-2-[(5,7-dimethyl-1H-indol-4-yl)oxy]-5-methoxycyclohexyl]benzoic acid is sourced from PubChem (CID 176958168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).