3-[1-carbamoyl-4-hydroxy-4-[2-[(3S,4S)-4-hydroxy-3-methylpiperidin-1-yl]ethyl]cyclohexyl]-4-[(6-methoxy-1-benzofuran-3-yl)methoxy]-1H-indole-2-carboxylic acid

C34H41N3O8 — CID 67360488

About 3-[1-carbamoyl-4-hydroxy-4-[2-[(3S,4S)-4-hydroxy-3-methylpiperidin-1-yl]ethyl]cyclohexyl]-4-[(6-methoxy-1-benzofuran-3-yl)methoxy]-1H-indole-2-carboxylic acid

3-[1-carbamoyl-4-hydroxy-4-[2-[(3S,4S)-4-hydroxy-3-methylpiperidin-1-yl]ethyl]cyclohexyl]-4-[(6-methoxy-1-benzofuran-3-yl)methoxy]-1H-indole-2-carboxylic acid (PubChem CID 67360488) has the molecular formula C34H41N3O8 and a molecular weight of 619.72 g/mol. Its IUPAC name is 3-[1-carbamoyl-4-hydroxy-4-[2-[(3S,4S)-4-hydroxy-3-methylpiperidin-1-yl]ethyl]cyclohexyl]-4-[(6-methoxy-1-benzofuran-3-yl)methoxy]-1H-indole-2-carboxylic acid.

Molecular Properties

• Compound Name: 3-[1-carbamoyl-4-hydroxy-4-[2-[(3S,4S)-4-hydroxy-3-methylpiperidin-1-yl]ethyl]cyclohexyl]-4-[(6-methoxy-1-benzofuran-3-yl)methoxy]-1H-indole-2-carboxylic acid
• PubChem CID: 67360488
• Molecular Formula: C34H41N3O8
• Molecular Weight: 619.72 g/mol
• Exact Mass: 619.29
• IUPAC Name: 3-[1-carbamoyl-4-hydroxy-4-[2-[(3S,4S)-4-hydroxy-3-methylpiperidin-1-yl]ethyl]cyclohexyl]-4-[(6-methoxy-1-benzofuran-3-yl)methoxy]-1H-indole-2-carboxylic acid
• SMILES: COc1ccc2c(COc3cccc4[nH]c(C(=O)O)c(C5(C(N)=O)CCC(O)(CCN6CC[C@H](O)[C@@H](C)C6)CC5)c34)coc2c1
• InChI: InChI=1S/C34H41N3O8/c1-20-17-37(14-8-25(20)38)15-13-33(42)9-11-34(12-10-33,32(35)41)29-28-24(36-30(29)31(39)40)4-3-5-26(28)44-18-21-19-45-27-16-22(43-2)6-7-23(21)27/h3-7,16,19-20,25,36,38,42H,8-15,17-18H2,1-2H3,(H2,35,41)(H,39,40)/t20-,25-,33?,34?/m0/s1
• InChIKey: NDENIOXNADWBJQ-JLPMWVOWSA-N
• XLogP: 4.32
• TPSA: 171.48 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	619.72
LogP ≤ 5	4.32
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-[1-carbamoyl-4-hydroxy-4-[2-[(3S,4S)-4-hydroxy-3-methylpiperidin-1-yl]ethyl]cyclohexyl]-4-[(6-methoxy-1-benzofuran-3-yl)methoxy]-1H-indole-2-carboxylic acid?

The IUPAC name of 3-[1-carbamoyl-4-hydroxy-4-[2-[(3S,4S)-4-hydroxy-3-methylpiperidin-1-yl]ethyl]cyclohexyl]-4-[(6-methoxy-1-benzofuran-3-yl)methoxy]-1H-indole-2-carboxylic acid (CID 67360488) is 3-[1-carbamoyl-4-hydroxy-4-[2-[(3S,4S)-4-hydroxy-3-methylpiperidin-1-yl]ethyl]cyclohexyl]-4-[(6-methoxy-1-benzofuran-3-yl)methoxy]-1H-indole-2-carboxylic acid.

What is the SMILES notation for 3-[1-carbamoyl-4-hydroxy-4-[2-[(3S,4S)-4-hydroxy-3-methylpiperidin-1-yl]ethyl]cyclohexyl]-4-[(6-methoxy-1-benzofuran-3-yl)methoxy]-1H-indole-2-carboxylic acid?

The canonical SMILES for 3-[1-carbamoyl-4-hydroxy-4-[2-[(3S,4S)-4-hydroxy-3-methylpiperidin-1-yl]ethyl]cyclohexyl]-4-[(6-methoxy-1-benzofuran-3-yl)methoxy]-1H-indole-2-carboxylic acid is COc1ccc2c(COc3cccc4[nH]c(C(=O)O)c(C5(C(N)=O)CCC(O)(CCN6CC[C@H](O)[C@@H](C)C6)CC5)c34)coc2c1.

What is the InChIKey of 3-[1-carbamoyl-4-hydroxy-4-[2-[(3S,4S)-4-hydroxy-3-methylpiperidin-1-yl]ethyl]cyclohexyl]-4-[(6-methoxy-1-benzofuran-3-yl)methoxy]-1H-indole-2-carboxylic acid?

The InChIKey is NDENIOXNADWBJQ-JLPMWVOWSA-N. The full InChI is InChI=1S/C34H41N3O8/c1-20-17-37(14-8-25(20)38)15-13-33(42)9-11-34(12-10-33,32(35)41)29-28-24(36-30(29)31(39)40)4-3-5-26(28)44-18-21-19-45-27-16-22(43-2)6-7-23(21)27/h3-7,16,19-20,25,36,38,42H,8-15,17-18H2,1-2H3,(H2,35,41)(H,39,40)/t20-,25-,33?,34?/m0/s1.

What are the key properties of 3-[1-carbamoyl-4-hydroxy-4-[2-[(3S,4S)-4-hydroxy-3-methylpiperidin-1-yl]ethyl]cyclohexyl]-4-[(6-methoxy-1-benzofuran-3-yl)methoxy]-1H-indole-2-carboxylic acid?

3-[1-carbamoyl-4-hydroxy-4-[2-[(3S,4S)-4-hydroxy-3-methylpiperidin-1-yl]ethyl]cyclohexyl]-4-[(6-methoxy-1-benzofuran-3-yl)methoxy]-1H-indole-2-carboxylic acid has a molecular weight of 619.72 g/mol, XLogP of 4.32, 10 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1-carbamoyl-4-hydroxy-4-[2-[(3S,4S)-4-hydroxy-3-methylpiperidin-1-yl]ethyl]cyclohexyl]-4-[(6-methoxy-1-benzofuran-3-yl)methoxy]-1H-indole-2-carboxylic acid is sourced from PubChem (CID 67360488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).