2-[2-[6-[[4-aminobutyl(methyl)sulfinamoyl]carbamoyl]-3-cyclohexyl-1-methylindol-2-yl]phenoxy]acetic acid

C29H38N4O5S — CID 143940399

About 2-[2-[6-[[4-aminobutyl(methyl)sulfinamoyl]carbamoyl]-3-cyclohexyl-1-methylindol-2-yl]phenoxy]acetic acid

2-[2-[6-[[4-aminobutyl(methyl)sulfinamoyl]carbamoyl]-3-cyclohexyl-1-methylindol-2-yl]phenoxy]acetic acid (PubChem CID 143940399) has the molecular formula C29H38N4O5S and a molecular weight of 554.71 g/mol. Its IUPAC name is 2-[2-[6-[[4-aminobutyl(methyl)sulfinamoyl]carbamoyl]-3-cyclohexyl-1-methylindol-2-yl]phenoxy]acetic acid.

Molecular Properties

• Compound Name: 2-[2-[6-[[4-aminobutyl(methyl)sulfinamoyl]carbamoyl]-3-cyclohexyl-1-methylindol-2-yl]phenoxy]acetic acid
• PubChem CID: 143940399
• Molecular Formula: C29H38N4O5S
• Molecular Weight: 554.71 g/mol
• Exact Mass: 554.26
• IUPAC Name: 2-[2-[6-[[4-aminobutyl(methyl)sulfinamoyl]carbamoyl]-3-cyclohexyl-1-methylindol-2-yl]phenoxy]acetic acid
• SMILES: CN(CCCCN)S(=O)NC(=O)c1ccc2c(C3CCCCC3)c(-c3ccccc3OCC(=O)O)n(C)c2c1
• InChI: InChI=1S/C29H38N4O5S/c1-32(17-9-8-16-30)39(37)31-29(36)21-14-15-22-24(18-21)33(2)28(27(22)20-10-4-3-5-11-20)23-12-6-7-13-25(23)38-19-26(34)35/h6-7,12-15,18,20H,3-5,8-11,16-17,19,30H2,1-2H3,(H,31,36)(H,34,35)
• InChIKey: RKONTECHLQZGTJ-UHFFFAOYSA-N
• XLogP: 4.34
• TPSA: 126.89 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	554.71
LogP ≤ 5	4.34
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-[6-[[4-aminobutyl(methyl)sulfinamoyl]carbamoyl]-3-cyclohexyl-1-methylindol-2-yl]phenoxy]acetic acid?

The IUPAC name of 2-[2-[6-[[4-aminobutyl(methyl)sulfinamoyl]carbamoyl]-3-cyclohexyl-1-methylindol-2-yl]phenoxy]acetic acid (CID 143940399) is 2-[2-[6-[[4-aminobutyl(methyl)sulfinamoyl]carbamoyl]-3-cyclohexyl-1-methylindol-2-yl]phenoxy]acetic acid.

What is the SMILES notation for 2-[2-[6-[[4-aminobutyl(methyl)sulfinamoyl]carbamoyl]-3-cyclohexyl-1-methylindol-2-yl]phenoxy]acetic acid?

The canonical SMILES for 2-[2-[6-[[4-aminobutyl(methyl)sulfinamoyl]carbamoyl]-3-cyclohexyl-1-methylindol-2-yl]phenoxy]acetic acid is CN(CCCCN)S(=O)NC(=O)c1ccc2c(C3CCCCC3)c(-c3ccccc3OCC(=O)O)n(C)c2c1.

What is the InChIKey of 2-[2-[6-[[4-aminobutyl(methyl)sulfinamoyl]carbamoyl]-3-cyclohexyl-1-methylindol-2-yl]phenoxy]acetic acid?

The InChIKey is RKONTECHLQZGTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38N4O5S/c1-32(17-9-8-16-30)39(37)31-29(36)21-14-15-22-24(18-21)33(2)28(27(22)20-10-4-3-5-11-20)23-12-6-7-13-25(23)38-19-26(34)35/h6-7,12-15,18,20H,3-5,8-11,16-17,19,30H2,1-2H3,(H,31,36)(H,34,35).

What are the key properties of 2-[2-[6-[[4-aminobutyl(methyl)sulfinamoyl]carbamoyl]-3-cyclohexyl-1-methylindol-2-yl]phenoxy]acetic acid?

2-[2-[6-[[4-aminobutyl(methyl)sulfinamoyl]carbamoyl]-3-cyclohexyl-1-methylindol-2-yl]phenoxy]acetic acid has a molecular weight of 554.71 g/mol, XLogP of 4.34, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[6-[[4-aminobutyl(methyl)sulfinamoyl]carbamoyl]-3-cyclohexyl-1-methylindol-2-yl]phenoxy]acetic acid is sourced from PubChem (CID 143940399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).