2-[(4E)-2,6,6-trimethyl-4-phenylmethoxyimino-3-[(2-pyrrolidin-1-ylsulfonylphenyl)methyl]-5,7-dihydroindol-1-yl]acetic acid

C31H37N3O5S — CID 56646532

IUPAC2-[(4E)-2,6,6-trimethyl-4-phenylmethoxyimino-3-[(2-pyrrolidin-1-ylsulfonylphenyl)methyl]-5,7-dihydroindol-1-yl]acetic acid
SMILESCc1c(Cc2ccccc2S(=O)(=O)N2CCCC2)c2c(n1CC(=O)O)CC(C)(C)C/C2=N\OCc1ccccc1
InChIInChI=1S/C31H37N3O5S/c1-22-25(17-24-13-7-8-14-28(24)40(37,38)33-15-9-10-16-33)30-26(32-39-21-23-11-5-4-6-12-23)18-31(2,3)19-27(30)34(22)20-29(35)36/h4-8,11-14H,9-10,15-21H2,1-3H3,(H,35,36)/b32-26+
InChIKeyYZDGVQNIOPIXIW-HMZBKAONSA-N
MW563.72 g/mol
LogP5.15
Rot. Bonds9

About 2-[(4E)-2,6,6-trimethyl-4-phenylmethoxyimino-3-[(2-pyrrolidin-1-ylsulfonylphenyl)methyl]-5,7-dihydroindol-1-yl]acetic acid

2-[(4E)-2,6,6-trimethyl-4-phenylmethoxyimino-3-[(2-pyrrolidin-1-ylsulfonylphenyl)methyl]-5,7-dihydroindol-1-yl]acetic acid (PubChem CID 56646532) has the molecular formula C31H37N3O5S and a molecular weight of 563.72 g/mol. Its IUPAC name is 2-[(4E)-2,6,6-trimethyl-4-phenylmethoxyimino-3-[(2-pyrrolidin-1-ylsulfonylphenyl)methyl]-5,7-dihydroindol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[(4E)-2,6,6-trimethyl-4-phenylmethoxyimino-3-[(2-pyrrolidin-1-ylsulfonylphenyl)methyl]-5,7-dihydroindol-1-yl]acetic acid
PubChem CID56646532
Molecular FormulaC31H37N3O5S
Molecular Weight563.72 g/mol
Exact Mass563.25
IUPAC Name2-[(4E)-2,6,6-trimethyl-4-phenylmethoxyimino-3-[(2-pyrrolidin-1-ylsulfonylphenyl)methyl]-5,7-dihydroindol-1-yl]acetic acid
SMILESCc1c(Cc2ccccc2S(=O)(=O)N2CCCC2)c2c(n1CC(=O)O)CC(C)(C)C/C2=N\OCc1ccccc1
InChIInChI=1S/C31H37N3O5S/c1-22-25(17-24-13-7-8-14-28(24)40(37,38)33-15-9-10-16-33)30-26(32-39-21-23-11-5-4-6-12-23)18-31(2,3)19-27(30)34(22)20-29(35)36/h4-8,11-14H,9-10,15-21H2,1-3H3,(H,35,36)/b32-26+
InChIKeyYZDGVQNIOPIXIW-HMZBKAONSA-N
XLogP5.15
TPSA101.20 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.72
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(4E)-2,6,6-trimethyl-4-phenylmethoxyimino-3-[(2-pyrrolidin-1-ylsulfonylphenyl)methyl]-5,7-dihydroindol-1-yl]acetic acid?
The IUPAC name of 2-[(4E)-2,6,6-trimethyl-4-phenylmethoxyimino-3-[(2-pyrrolidin-1-ylsulfonylphenyl)methyl]-5,7-dihydroindol-1-yl]acetic acid (CID 56646532) is 2-[(4E)-2,6,6-trimethyl-4-phenylmethoxyimino-3-[(2-pyrrolidin-1-ylsulfonylphenyl)methyl]-5,7-dihydroindol-1-yl]acetic acid.
What is the SMILES notation for 2-[(4E)-2,6,6-trimethyl-4-phenylmethoxyimino-3-[(2-pyrrolidin-1-ylsulfonylphenyl)methyl]-5,7-dihydroindol-1-yl]acetic acid?
The canonical SMILES for 2-[(4E)-2,6,6-trimethyl-4-phenylmethoxyimino-3-[(2-pyrrolidin-1-ylsulfonylphenyl)methyl]-5,7-dihydroindol-1-yl]acetic acid is Cc1c(Cc2ccccc2S(=O)(=O)N2CCCC2)c2c(n1CC(=O)O)CC(C)(C)C/C2=N\OCc1ccccc1.
What is the InChIKey of 2-[(4E)-2,6,6-trimethyl-4-phenylmethoxyimino-3-[(2-pyrrolidin-1-ylsulfonylphenyl)methyl]-5,7-dihydroindol-1-yl]acetic acid?
The InChIKey is YZDGVQNIOPIXIW-HMZBKAONSA-N. The full InChI is InChI=1S/C31H37N3O5S/c1-22-25(17-24-13-7-8-14-28(24)40(37,38)33-15-9-10-16-33)30-26(32-39-21-23-11-5-4-6-12-23)18-31(2,3)19-27(30)34(22)20-29(35)36/h4-8,11-14H,9-10,15-21H2,1-3H3,(H,35,36)/b32-26+.
What are the key properties of 2-[(4E)-2,6,6-trimethyl-4-phenylmethoxyimino-3-[(2-pyrrolidin-1-ylsulfonylphenyl)methyl]-5,7-dihydroindol-1-yl]acetic acid?
2-[(4E)-2,6,6-trimethyl-4-phenylmethoxyimino-3-[(2-pyrrolidin-1-ylsulfonylphenyl)methyl]-5,7-dihydroindol-1-yl]acetic acid has a molecular weight of 563.72 g/mol, XLogP of 5.15, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4E)-2,6,6-trimethyl-4-phenylmethoxyimino-3-[(2-pyrrolidin-1-ylsulfonylphenyl)methyl]-5,7-dihydroindol-1-yl]acetic acid is sourced from PubChem (CID 56646532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).