5-[2-[(2S,3R)-1-[4-[(2S)-1-fluoropropan-2-yl]cyclohexanecarbonyl]-3-piperidin-1-ylpyrrolidin-2-yl]-2-oxoethyl]-1H-indole-2-carboxylic acid

C30H40FN3O4 — CID 159469382

About 5-[2-[(2S,3R)-1-[4-[(2S)-1-fluoropropan-2-yl]cyclohexanecarbonyl]-3-piperidin-1-ylpyrrolidin-2-yl]-2-oxoethyl]-1H-indole-2-carboxylic acid

5-[2-[(2S,3R)-1-[4-[(2S)-1-fluoropropan-2-yl]cyclohexanecarbonyl]-3-piperidin-1-ylpyrrolidin-2-yl]-2-oxoethyl]-1H-indole-2-carboxylic acid (PubChem CID 159469382) has the molecular formula C30H40FN3O4 and a molecular weight of 525.67 g/mol. Its IUPAC name is 5-[2-[(2S,3R)-1-[4-[(2S)-1-fluoropropan-2-yl]cyclohexanecarbonyl]-3-piperidin-1-ylpyrrolidin-2-yl]-2-oxoethyl]-1H-indole-2-carboxylic acid.

Molecular Properties

• Compound Name: 5-[2-[(2S,3R)-1-[4-[(2S)-1-fluoropropan-2-yl]cyclohexanecarbonyl]-3-piperidin-1-ylpyrrolidin-2-yl]-2-oxoethyl]-1H-indole-2-carboxylic acid
• PubChem CID: 159469382
• Molecular Formula: C30H40FN3O4
• Molecular Weight: 525.67 g/mol
• Exact Mass: 525.30
• IUPAC Name: 5-[2-[(2S,3R)-1-[4-[(2S)-1-fluoropropan-2-yl]cyclohexanecarbonyl]-3-piperidin-1-ylpyrrolidin-2-yl]-2-oxoethyl]-1H-indole-2-carboxylic acid
• SMILES: CC(CF)C1CCC(C(=O)N2CC[C@@H](N3CCCCC3)[C@H]2C(=O)Cc2ccc3[nH]c(C(=O)O)cc3c2)CC1
• InChI: InChI=1S/C30H40FN3O4/c1-19(18-31)21-6-8-22(9-7-21)29(36)34-14-11-26(33-12-3-2-4-13-33)28(34)27(35)16-20-5-10-24-23(15-20)17-25(32-24)30(37)38/h5,10,15,17,19,21-22,26,28,32H,2-4,6-9,11-14,16,18H2,1H3,(H,37,38)/t19?,21?,22?,26-,28+/m1/s1
• InChIKey: LVPLANRTRNYNTB-WHKMBQBASA-N
• XLogP: 4.85
• TPSA: 93.71 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.67
LogP ≤ 5	4.85
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 5-[2-[(2S,3R)-1-[4-[(2S)-1-fluoropropan-2-yl]cyclohexanecarbonyl]-3-piperidin-1-ylpyrrolidin-2-yl]-2-oxoethyl]-1H-indole-2-carboxylic acid?

The IUPAC name of 5-[2-[(2S,3R)-1-[4-[(2S)-1-fluoropropan-2-yl]cyclohexanecarbonyl]-3-piperidin-1-ylpyrrolidin-2-yl]-2-oxoethyl]-1H-indole-2-carboxylic acid (CID 159469382) is 5-[2-[(2S,3R)-1-[4-[(2S)-1-fluoropropan-2-yl]cyclohexanecarbonyl]-3-piperidin-1-ylpyrrolidin-2-yl]-2-oxoethyl]-1H-indole-2-carboxylic acid.

What is the SMILES notation for 5-[2-[(2S,3R)-1-[4-[(2S)-1-fluoropropan-2-yl]cyclohexanecarbonyl]-3-piperidin-1-ylpyrrolidin-2-yl]-2-oxoethyl]-1H-indole-2-carboxylic acid?

The canonical SMILES for 5-[2-[(2S,3R)-1-[4-[(2S)-1-fluoropropan-2-yl]cyclohexanecarbonyl]-3-piperidin-1-ylpyrrolidin-2-yl]-2-oxoethyl]-1H-indole-2-carboxylic acid is CC(CF)C1CCC(C(=O)N2CC[C@@H](N3CCCCC3)[C@H]2C(=O)Cc2ccc3[nH]c(C(=O)O)cc3c2)CC1.

What is the InChIKey of 5-[2-[(2S,3R)-1-[4-[(2S)-1-fluoropropan-2-yl]cyclohexanecarbonyl]-3-piperidin-1-ylpyrrolidin-2-yl]-2-oxoethyl]-1H-indole-2-carboxylic acid?

The InChIKey is LVPLANRTRNYNTB-WHKMBQBASA-N. The full InChI is InChI=1S/C30H40FN3O4/c1-19(18-31)21-6-8-22(9-7-21)29(36)34-14-11-26(33-12-3-2-4-13-33)28(34)27(35)16-20-5-10-24-23(15-20)17-25(32-24)30(37)38/h5,10,15,17,19,21-22,26,28,32H,2-4,6-9,11-14,16,18H2,1H3,(H,37,38)/t19?,21?,22?,26-,28+/m1/s1.

What are the key properties of 5-[2-[(2S,3R)-1-[4-[(2S)-1-fluoropropan-2-yl]cyclohexanecarbonyl]-3-piperidin-1-ylpyrrolidin-2-yl]-2-oxoethyl]-1H-indole-2-carboxylic acid?

5-[2-[(2S,3R)-1-[4-[(2S)-1-fluoropropan-2-yl]cyclohexanecarbonyl]-3-piperidin-1-ylpyrrolidin-2-yl]-2-oxoethyl]-1H-indole-2-carboxylic acid has a molecular weight of 525.67 g/mol, XLogP of 4.85, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-[(2S,3R)-1-[4-[(2S)-1-fluoropropan-2-yl]cyclohexanecarbonyl]-3-piperidin-1-ylpyrrolidin-2-yl]-2-oxoethyl]-1H-indole-2-carboxylic acid is sourced from PubChem (CID 159469382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).