2-[(E)-[3-[3-tert-butylsulfanyl-1-[(4-chlorophenyl)methyl]-5-propan-2-ylindol-2-yl]-2,2-dimethylpropylidene]amino]oxyacetic acid

C29H37ClN2O3S — CID 11756733

About 2-[(E)-[3-[3-tert-butylsulfanyl-1-[(4-chlorophenyl)methyl]-5-propan-2-ylindol-2-yl]-2,2-dimethylpropylidene]amino]oxyacetic acid

2-[(E)-[3-[3-tert-butylsulfanyl-1-[(4-chlorophenyl)methyl]-5-propan-2-ylindol-2-yl]-2,2-dimethylpropylidene]amino]oxyacetic acid (PubChem CID 11756733) has the molecular formula C29H37ClN2O3S and a molecular weight of 529.15 g/mol. Its IUPAC name is 2-[(E)-[3-[3-tert-butylsulfanyl-1-[(4-chlorophenyl)methyl]-5-propan-2-ylindol-2-yl]-2,2-dimethylpropylidene]amino]oxyacetic acid.

Molecular Properties

• Compound Name: 2-[(E)-[3-[3-tert-butylsulfanyl-1-[(4-chlorophenyl)methyl]-5-propan-2-ylindol-2-yl]-2,2-dimethylpropylidene]amino]oxyacetic acid
• PubChem CID: 11756733
• Molecular Formula: C29H37ClN2O3S
• Molecular Weight: 529.15 g/mol
• Exact Mass: 528.22
• IUPAC Name: 2-[(E)-[3-[3-tert-butylsulfanyl-1-[(4-chlorophenyl)methyl]-5-propan-2-ylindol-2-yl]-2,2-dimethylpropylidene]amino]oxyacetic acid
• SMILES: CC(C)c1ccc2c(c1)c(SC(C)(C)C)c(CC(C)(C)/C=N/OCC(=O)O)n2Cc1ccc(Cl)cc1
• InChI: InChI=1S/C29H37ClN2O3S/c1-19(2)21-10-13-24-23(14-21)27(36-28(3,4)5)25(15-29(6,7)18-31-35-17-26(33)34)32(24)16-20-8-11-22(30)12-9-20/h8-14,18-19H,15-17H2,1-7H3,(H,33,34)/b31-18+
• InChIKey: YMFWUDCVNFMAQW-FDAWAROLSA-N
• XLogP: 8.01
• TPSA: 63.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	529.15
LogP ≤ 5	8.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-[3-[3-tert-butylsulfanyl-1-[(4-chlorophenyl)methyl]-5-propan-2-ylindol-2-yl]-2,2-dimethylpropylidene]amino]oxyacetic acid?

The IUPAC name of 2-[(E)-[3-[3-tert-butylsulfanyl-1-[(4-chlorophenyl)methyl]-5-propan-2-ylindol-2-yl]-2,2-dimethylpropylidene]amino]oxyacetic acid (CID 11756733) is 2-[(E)-[3-[3-tert-butylsulfanyl-1-[(4-chlorophenyl)methyl]-5-propan-2-ylindol-2-yl]-2,2-dimethylpropylidene]amino]oxyacetic acid.

What is the SMILES notation for 2-[(E)-[3-[3-tert-butylsulfanyl-1-[(4-chlorophenyl)methyl]-5-propan-2-ylindol-2-yl]-2,2-dimethylpropylidene]amino]oxyacetic acid?

The canonical SMILES for 2-[(E)-[3-[3-tert-butylsulfanyl-1-[(4-chlorophenyl)methyl]-5-propan-2-ylindol-2-yl]-2,2-dimethylpropylidene]amino]oxyacetic acid is CC(C)c1ccc2c(c1)c(SC(C)(C)C)c(CC(C)(C)/C=N/OCC(=O)O)n2Cc1ccc(Cl)cc1.

What is the InChIKey of 2-[(E)-[3-[3-tert-butylsulfanyl-1-[(4-chlorophenyl)methyl]-5-propan-2-ylindol-2-yl]-2,2-dimethylpropylidene]amino]oxyacetic acid?

The InChIKey is YMFWUDCVNFMAQW-FDAWAROLSA-N. The full InChI is InChI=1S/C29H37ClN2O3S/c1-19(2)21-10-13-24-23(14-21)27(36-28(3,4)5)25(15-29(6,7)18-31-35-17-26(33)34)32(24)16-20-8-11-22(30)12-9-20/h8-14,18-19H,15-17H2,1-7H3,(H,33,34)/b31-18+.

What are the key properties of 2-[(E)-[3-[3-tert-butylsulfanyl-1-[(4-chlorophenyl)methyl]-5-propan-2-ylindol-2-yl]-2,2-dimethylpropylidene]amino]oxyacetic acid?

2-[(E)-[3-[3-tert-butylsulfanyl-1-[(4-chlorophenyl)methyl]-5-propan-2-ylindol-2-yl]-2,2-dimethylpropylidene]amino]oxyacetic acid has a molecular weight of 529.15 g/mol, XLogP of 8.01, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(E)-[3-[3-tert-butylsulfanyl-1-[(4-chlorophenyl)methyl]-5-propan-2-ylindol-2-yl]-2,2-dimethylpropylidene]amino]oxyacetic acid is sourced from PubChem (CID 11756733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).