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

C28H33NO3 — CID 169209611

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

4-[(1R,2S,5S)-5-(cyclopropylmethoxy)-2-[(5,7-dimethyl-1H-indol-4-yl)methyl]cyclohexyl]benzoic acid (PubChem CID 169209611) has the molecular formula C28H33NO3 and a molecular weight of 431.58 g/mol. Its IUPAC name is 4-[(1R,2S,5S)-5-(cyclopropylmethoxy)-2-[(5,7-dimethyl-1H-indol-4-yl)methyl]cyclohexyl]benzoic acid.

Molecular Properties

• Compound Name: 4-[(1R,2S,5S)-5-(cyclopropylmethoxy)-2-[(5,7-dimethyl-1H-indol-4-yl)methyl]cyclohexyl]benzoic acid
• PubChem CID: 169209611
• Molecular Formula: C28H33NO3
• Molecular Weight: 431.58 g/mol
• Exact Mass: 431.25
• IUPAC Name: 4-[(1R,2S,5S)-5-(cyclopropylmethoxy)-2-[(5,7-dimethyl-1H-indol-4-yl)methyl]cyclohexyl]benzoic acid
• SMILES: Cc1cc(C)c2[nH]ccc2c1C[C@@H]1CC[C@H](OCC2CC2)C[C@H]1c1ccc(C(=O)O)cc1
• InChI: InChI=1S/C28H33NO3/c1-17-13-18(2)27-24(11-12-29-27)25(17)14-22-9-10-23(32-16-19-3-4-19)15-26(22)20-5-7-21(8-6-20)28(30)31/h5-8,11-13,19,22-23,26,29H,3-4,9-10,14-16H2,1-2H3,(H,30,31)/t22-,23-,26-/m0/s1
• InChIKey: NYCDBSNMCCZDNW-FXSPECFOSA-N
• XLogP: 6.40
• TPSA: 62.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	431.58
LogP ≤ 5	6.40
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of 4-[(1R,2S,5S)-5-(cyclopropylmethoxy)-2-[(5,7-dimethyl-1H-indol-4-yl)methyl]cyclohexyl]benzoic acid?

The IUPAC name of 4-[(1R,2S,5S)-5-(cyclopropylmethoxy)-2-[(5,7-dimethyl-1H-indol-4-yl)methyl]cyclohexyl]benzoic acid (CID 169209611) is 4-[(1R,2S,5S)-5-(cyclopropylmethoxy)-2-[(5,7-dimethyl-1H-indol-4-yl)methyl]cyclohexyl]benzoic acid.

What is the SMILES notation for 4-[(1R,2S,5S)-5-(cyclopropylmethoxy)-2-[(5,7-dimethyl-1H-indol-4-yl)methyl]cyclohexyl]benzoic acid?

The canonical SMILES for 4-[(1R,2S,5S)-5-(cyclopropylmethoxy)-2-[(5,7-dimethyl-1H-indol-4-yl)methyl]cyclohexyl]benzoic acid is Cc1cc(C)c2[nH]ccc2c1C[C@@H]1CC[C@H](OCC2CC2)C[C@H]1c1ccc(C(=O)O)cc1.

What is the InChIKey of 4-[(1R,2S,5S)-5-(cyclopropylmethoxy)-2-[(5,7-dimethyl-1H-indol-4-yl)methyl]cyclohexyl]benzoic acid?

The InChIKey is NYCDBSNMCCZDNW-FXSPECFOSA-N. The full InChI is InChI=1S/C28H33NO3/c1-17-13-18(2)27-24(11-12-29-27)25(17)14-22-9-10-23(32-16-19-3-4-19)15-26(22)20-5-7-21(8-6-20)28(30)31/h5-8,11-13,19,22-23,26,29H,3-4,9-10,14-16H2,1-2H3,(H,30,31)/t22-,23-,26-/m0/s1.

What are the key properties of 4-[(1R,2S,5S)-5-(cyclopropylmethoxy)-2-[(5,7-dimethyl-1H-indol-4-yl)methyl]cyclohexyl]benzoic acid?

4-[(1R,2S,5S)-5-(cyclopropylmethoxy)-2-[(5,7-dimethyl-1H-indol-4-yl)methyl]cyclohexyl]benzoic acid has a molecular weight of 431.58 g/mol, XLogP of 6.40, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(1R,2S,5S)-5-(cyclopropylmethoxy)-2-[(5,7-dimethyl-1H-indol-4-yl)methyl]cyclohexyl]benzoic acid is sourced from PubChem (CID 169209611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).