ethyl 2-[(4E)-2,6,6-trimethyl-4-phenylmethoxyimino-3-[(2-pyrrolidin-1-ylsulfonylphenyl)methyl]-5,7-dihydroindol-1-yl]acetate;2-[2,6,6-trimethyl-4-oxo-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

C88H108N8O15S3 — CID 172973081

IUPACethyl 2-[(4E)-2,6,6-trimethyl-4-phenylmethoxyimino-3-[(2-pyrrolidin-1-ylsulfonylphenyl)methyl]-5,7-dihydroindol-1-yl]acetate;2-[2,6,6-trimethyl-4-oxo-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
SMILESCCOC(=O)Cn1c(C)c(Cc2ccccc2S(=O)(=O)N2CCCC2)c2c1CC(C)(C)C/C2=N\OCc1ccccc1.Cc1c(Cc2ccccc2S(=O)(=O)N2CCCC2)c2c(n1CC(=O)O)CC(C)(C)C/C2=N\OCc1ccccc1.Cc1c(Cc2ccccc2S(=O)(=O)N2CCCC2)c2c(n1CC(=O)O)CC(C)(C)CC2=O
InChIInChI=1S/C33H41N3O5S.C31H37N3O5S.C24H30N2O5S/c1-5-40-31(37)22-36-24(2)27(19-26-15-9-10-16-30(26)42(38,39)35-17-11-12-18-35)32-28(20-33(3,4)21-29(32)36)34-41-23-25-13-7-6-8-14-25;1-22-25(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;1-16-18(23-19(26(16)15-22(28)29)13-24(2,3)14-20(23)27)12-17-8-4-5-9-21(17)32(30,31)25-10-6-7-11-25/h6-10,13-16H,5,11-12,17-23H2,1-4H3;4-8,11-14H,9-10,15-21H2,1-3H3,(H,35,36);4-5,8-9H,6-7,10-15H2,1-3H3,(H,28,29)/b34-28+;32-26+;
InChIKeyOWCSKFMULAMFJH-WHRXNFBZSA-N
MW1614.07 g/mol
LogP14.19
Rot. Bonds25

About ethyl 2-[(4E)-2,6,6-trimethyl-4-phenylmethoxyimino-3-[(2-pyrrolidin-1-ylsulfonylphenyl)methyl]-5,7-dihydroindol-1-yl]acetate;2-[2,6,6-trimethyl-4-oxo-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

ethyl 2-[(4E)-2,6,6-trimethyl-4-phenylmethoxyimino-3-[(2-pyrrolidin-1-ylsulfonylphenyl)methyl]-5,7-dihydroindol-1-yl]acetate;2-[2,6,6-trimethyl-4-oxo-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 172973081) has the molecular formula C88H108N8O15S3 and a molecular weight of 1614.07 g/mol. Its IUPAC name is ethyl 2-[(4E)-2,6,6-trimethyl-4-phenylmethoxyimino-3-[(2-pyrrolidin-1-ylsulfonylphenyl)methyl]-5,7-dihydroindol-1-yl]acetate;2-[2,6,6-trimethyl-4-oxo-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.

Molecular Properties

Compound Nameethyl 2-[(4E)-2,6,6-trimethyl-4-phenylmethoxyimino-3-[(2-pyrrolidin-1-ylsulfonylphenyl)methyl]-5,7-dihydroindol-1-yl]acetate;2-[2,6,6-trimethyl-4-oxo-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 CID172973081
Molecular FormulaC88H108N8O15S3
Molecular Weight1614.07 g/mol
Exact Mass1612.71
IUPAC Nameethyl 2-[(4E)-2,6,6-trimethyl-4-phenylmethoxyimino-3-[(2-pyrrolidin-1-ylsulfonylphenyl)methyl]-5,7-dihydroindol-1-yl]acetate;2-[2,6,6-trimethyl-4-oxo-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
SMILESCCOC(=O)Cn1c(C)c(Cc2ccccc2S(=O)(=O)N2CCCC2)c2c1CC(C)(C)C/C2=N\OCc1ccccc1.Cc1c(Cc2ccccc2S(=O)(=O)N2CCCC2)c2c(n1CC(=O)O)CC(C)(C)C/C2=N\OCc1ccccc1.Cc1c(Cc2ccccc2S(=O)(=O)N2CCCC2)c2c(n1CC(=O)O)CC(C)(C)CC2=O
InChIInChI=1S/C33H41N3O5S.C31H37N3O5S.C24H30N2O5S/c1-5-40-31(37)22-36-24(2)27(19-26-15-9-10-16-30(26)42(38,39)35-17-11-12-18-35)32-28(20-33(3,4)21-29(32)36)34-41-23-25-13-7-6-8-14-25;1-22-25(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;1-16-18(23-19(26(16)15-22(28)29)13-24(2,3)14-20(23)27)12-17-8-4-5-9-21(17)32(30,31)25-10-6-7-11-25/h6-10,13-16H,5,11-12,17-23H2,1-4H3;4-8,11-14H,9-10,15-21H2,1-3H3,(H,35,36);4-5,8-9H,6-7,10-15H2,1-3H3,(H,28,29)/b34-28+;32-26+;
InChIKeyOWCSKFMULAMFJH-WHRXNFBZSA-N
XLogP14.19
TPSA288.08 Ų
H-Bond Donors2
H-Bond Acceptors18
Rotatable Bonds25
Heavy Atoms114
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001614.07
LogP ≤ 514.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

Analyze ethyl 2-[(4E)-2,6,6-trimethyl-4-phenylmethoxyimino-3-[(2-pyrrolidin-1-ylsulfonylphenyl)methyl]-5,7-dihydroindol-1-yl]acetate;2-[2,6,6-trimethyl-4-oxo-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(4E)-2,6,6-trimethyl-4-phenylmethoxyimino-3-[(2-pyrrolidin-1-ylsulfonylphenyl)methyl]-5,7-dihydroindol-1-yl]acetate;2-[2,6,6-trimethyl-4-oxo-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?
The IUPAC name of ethyl 2-[(4E)-2,6,6-trimethyl-4-phenylmethoxyimino-3-[(2-pyrrolidin-1-ylsulfonylphenyl)methyl]-5,7-dihydroindol-1-yl]acetate;2-[2,6,6-trimethyl-4-oxo-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 (CID 172973081) is ethyl 2-[(4E)-2,6,6-trimethyl-4-phenylmethoxyimino-3-[(2-pyrrolidin-1-ylsulfonylphenyl)methyl]-5,7-dihydroindol-1-yl]acetate;2-[2,6,6-trimethyl-4-oxo-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.
What is the SMILES notation for ethyl 2-[(4E)-2,6,6-trimethyl-4-phenylmethoxyimino-3-[(2-pyrrolidin-1-ylsulfonylphenyl)methyl]-5,7-dihydroindol-1-yl]acetate;2-[2,6,6-trimethyl-4-oxo-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?
The canonical SMILES for ethyl 2-[(4E)-2,6,6-trimethyl-4-phenylmethoxyimino-3-[(2-pyrrolidin-1-ylsulfonylphenyl)methyl]-5,7-dihydroindol-1-yl]acetate;2-[2,6,6-trimethyl-4-oxo-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 is CCOC(=O)Cn1c(C)c(Cc2ccccc2S(=O)(=O)N2CCCC2)c2c1CC(C)(C)C/C2=N\OCc1ccccc1.Cc1c(Cc2ccccc2S(=O)(=O)N2CCCC2)c2c(n1CC(=O)O)CC(C)(C)C/C2=N\OCc1ccccc1.Cc1c(Cc2ccccc2S(=O)(=O)N2CCCC2)c2c(n1CC(=O)O)CC(C)(C)CC2=O.
What is the InChIKey of ethyl 2-[(4E)-2,6,6-trimethyl-4-phenylmethoxyimino-3-[(2-pyrrolidin-1-ylsulfonylphenyl)methyl]-5,7-dihydroindol-1-yl]acetate;2-[2,6,6-trimethyl-4-oxo-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?
The InChIKey is OWCSKFMULAMFJH-WHRXNFBZSA-N. The full InChI is InChI=1S/C33H41N3O5S.C31H37N3O5S.C24H30N2O5S/c1-5-40-31(37)22-36-24(2)27(19-26-15-9-10-16-30(26)42(38,39)35-17-11-12-18-35)32-28(20-33(3,4)21-29(32)36)34-41-23-25-13-7-6-8-14-25;1-22-25(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;1-16-18(23-19(26(16)15-22(28)29)13-24(2,3)14-20(23)27)12-17-8-4-5-9-21(17)32(30,31)25-10-6-7-11-25/h6-10,13-16H,5,11-12,17-23H2,1-4H3;4-8,11-14H,9-10,15-21H2,1-3H3,(H,35,36);4-5,8-9H,6-7,10-15H2,1-3H3,(H,28,29)/b34-28+;32-26+;.
What are the key properties of ethyl 2-[(4E)-2,6,6-trimethyl-4-phenylmethoxyimino-3-[(2-pyrrolidin-1-ylsulfonylphenyl)methyl]-5,7-dihydroindol-1-yl]acetate;2-[2,6,6-trimethyl-4-oxo-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?
ethyl 2-[(4E)-2,6,6-trimethyl-4-phenylmethoxyimino-3-[(2-pyrrolidin-1-ylsulfonylphenyl)methyl]-5,7-dihydroindol-1-yl]acetate;2-[2,6,6-trimethyl-4-oxo-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 1614.07 g/mol, XLogP of 14.19, 25 rotatable bonds, 2 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(4E)-2,6,6-trimethyl-4-phenylmethoxyimino-3-[(2-pyrrolidin-1-ylsulfonylphenyl)methyl]-5,7-dihydroindol-1-yl]acetate;2-[2,6,6-trimethyl-4-oxo-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 is sourced from PubChem (CID 172973081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).