5-[2-[(2S,3S)-1-[4-(1-fluoropropan-2-yl)cyclohexanecarbonyl]-3-(4-methoxycyclohexyl)pyrrolidin-2-yl]-2-oxoethyl]-1-methylindole-2-carboxylic acid

C33H45FN2O5 — CID 159267643

About 5-[2-[(2S,3S)-1-[4-(1-fluoropropan-2-yl)cyclohexanecarbonyl]-3-(4-methoxycyclohexyl)pyrrolidin-2-yl]-2-oxoethyl]-1-methylindole-2-carboxylic acid

5-[2-[(2S,3S)-1-[4-(1-fluoropropan-2-yl)cyclohexanecarbonyl]-3-(4-methoxycyclohexyl)pyrrolidin-2-yl]-2-oxoethyl]-1-methylindole-2-carboxylic acid (PubChem CID 159267643) has the molecular formula C33H45FN2O5 and a molecular weight of 568.73 g/mol. Its IUPAC name is 5-[2-[(2S,3S)-1-[4-(1-fluoropropan-2-yl)cyclohexanecarbonyl]-3-(4-methoxycyclohexyl)pyrrolidin-2-yl]-2-oxoethyl]-1-methylindole-2-carboxylic acid.

Molecular Properties

• Compound Name: 5-[2-[(2S,3S)-1-[4-(1-fluoropropan-2-yl)cyclohexanecarbonyl]-3-(4-methoxycyclohexyl)pyrrolidin-2-yl]-2-oxoethyl]-1-methylindole-2-carboxylic acid
• PubChem CID: 159267643
• Molecular Formula: C33H45FN2O5
• Molecular Weight: 568.73 g/mol
• Exact Mass: 568.33
• IUPAC Name: 5-[2-[(2S,3S)-1-[4-(1-fluoropropan-2-yl)cyclohexanecarbonyl]-3-(4-methoxycyclohexyl)pyrrolidin-2-yl]-2-oxoethyl]-1-methylindole-2-carboxylic acid
• SMILES: COC1CCC([C@@H]2CCN(C(=O)C3CCC(C(C)CF)CC3)[C@@H]2C(=O)Cc2ccc3c(c2)cc(C(=O)O)n3C)CC1
• InChI: InChI=1S/C33H45FN2O5/c1-20(19-34)22-5-7-24(8-6-22)32(38)36-15-14-27(23-9-11-26(41-3)12-10-23)31(36)30(37)17-21-4-13-28-25(16-21)18-29(33(39)40)35(28)2/h4,13,16,18,20,22-24,26-27,31H,5-12,14-15,17,19H2,1-3H3,(H,39,40)/t20?,22?,23?,24?,26?,27-,31-/m0/s1
• InChIKey: KXHPVGMIQJTRFI-MPPJIBAJSA-N
• XLogP: 5.82
• TPSA: 88.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	568.73
LogP ≤ 5	5.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 5-[2-[(2S,3S)-1-[4-(1-fluoropropan-2-yl)cyclohexanecarbonyl]-3-(4-methoxycyclohexyl)pyrrolidin-2-yl]-2-oxoethyl]-1-methylindole-2-carboxylic acid?

The IUPAC name of 5-[2-[(2S,3S)-1-[4-(1-fluoropropan-2-yl)cyclohexanecarbonyl]-3-(4-methoxycyclohexyl)pyrrolidin-2-yl]-2-oxoethyl]-1-methylindole-2-carboxylic acid (CID 159267643) is 5-[2-[(2S,3S)-1-[4-(1-fluoropropan-2-yl)cyclohexanecarbonyl]-3-(4-methoxycyclohexyl)pyrrolidin-2-yl]-2-oxoethyl]-1-methylindole-2-carboxylic acid.

What is the SMILES notation for 5-[2-[(2S,3S)-1-[4-(1-fluoropropan-2-yl)cyclohexanecarbonyl]-3-(4-methoxycyclohexyl)pyrrolidin-2-yl]-2-oxoethyl]-1-methylindole-2-carboxylic acid?

The canonical SMILES for 5-[2-[(2S,3S)-1-[4-(1-fluoropropan-2-yl)cyclohexanecarbonyl]-3-(4-methoxycyclohexyl)pyrrolidin-2-yl]-2-oxoethyl]-1-methylindole-2-carboxylic acid is COC1CCC([C@@H]2CCN(C(=O)C3CCC(C(C)CF)CC3)[C@@H]2C(=O)Cc2ccc3c(c2)cc(C(=O)O)n3C)CC1.

What is the InChIKey of 5-[2-[(2S,3S)-1-[4-(1-fluoropropan-2-yl)cyclohexanecarbonyl]-3-(4-methoxycyclohexyl)pyrrolidin-2-yl]-2-oxoethyl]-1-methylindole-2-carboxylic acid?

The InChIKey is KXHPVGMIQJTRFI-MPPJIBAJSA-N. The full InChI is InChI=1S/C33H45FN2O5/c1-20(19-34)22-5-7-24(8-6-22)32(38)36-15-14-27(23-9-11-26(41-3)12-10-23)31(36)30(37)17-21-4-13-28-25(16-21)18-29(33(39)40)35(28)2/h4,13,16,18,20,22-24,26-27,31H,5-12,14-15,17,19H2,1-3H3,(H,39,40)/t20?,22?,23?,24?,26?,27-,31-/m0/s1.

What are the key properties of 5-[2-[(2S,3S)-1-[4-(1-fluoropropan-2-yl)cyclohexanecarbonyl]-3-(4-methoxycyclohexyl)pyrrolidin-2-yl]-2-oxoethyl]-1-methylindole-2-carboxylic acid?

5-[2-[(2S,3S)-1-[4-(1-fluoropropan-2-yl)cyclohexanecarbonyl]-3-(4-methoxycyclohexyl)pyrrolidin-2-yl]-2-oxoethyl]-1-methylindole-2-carboxylic acid has a molecular weight of 568.73 g/mol, XLogP of 5.82, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-[(2S,3S)-1-[4-(1-fluoropropan-2-yl)cyclohexanecarbonyl]-3-(4-methoxycyclohexyl)pyrrolidin-2-yl]-2-oxoethyl]-1-methylindole-2-carboxylic acid is sourced from PubChem (CID 159267643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).