ethyl 2-[2,6,6-trimethyl-3-[(2-morpholin-4-ylsulfonylphenyl)methyl]-5,7-dihydro-4H-indol-1-yl]acetate;2-[2,6,6-trimethyl-3-[(2-morpholin-4-ylsulfonylphenyl)methyl]-5,7-dihydro-4H-indol-1-yl]acetic acid

C50H68N4O10S2 — CID 158403249

IUPACethyl 2-[2,6,6-trimethyl-3-[(2-morpholin-4-ylsulfonylphenyl)methyl]-5,7-dihydro-4H-indol-1-yl]acetate;2-[2,6,6-trimethyl-3-[(2-morpholin-4-ylsulfonylphenyl)methyl]-5,7-dihydro-4H-indol-1-yl]acetic acid
SMILESCCOC(=O)Cn1c(C)c(Cc2ccccc2S(=O)(=O)N2CCOCC2)c2c1CC(C)(C)CC2.Cc1c(Cc2ccccc2S(=O)(=O)N2CCOCC2)c2c(n1CC(=O)O)CC(C)(C)CC2
InChIInChI=1S/C26H36N2O5S.C24H32N2O5S/c1-5-33-25(29)18-28-19(2)22(21-10-11-26(3,4)17-23(21)28)16-20-8-6-7-9-24(20)34(30,31)27-12-14-32-15-13-27;1-17-20(19-8-9-24(2,3)15-21(19)26(17)16-23(27)28)14-18-6-4-5-7-22(18)32(29,30)25-10-12-31-13-11-25/h6-9H,5,10-18H2,1-4H3;4-7H,8-16H2,1-3H3,(H,27,28)
InChIKeyGYJBWFJUTVCURH-UHFFFAOYSA-N
MW949.25 g/mol
LogP6.49
Rot. Bonds13

About ethyl 2-[2,6,6-trimethyl-3-[(2-morpholin-4-ylsulfonylphenyl)methyl]-5,7-dihydro-4H-indol-1-yl]acetate;2-[2,6,6-trimethyl-3-[(2-morpholin-4-ylsulfonylphenyl)methyl]-5,7-dihydro-4H-indol-1-yl]acetic acid

ethyl 2-[2,6,6-trimethyl-3-[(2-morpholin-4-ylsulfonylphenyl)methyl]-5,7-dihydro-4H-indol-1-yl]acetate;2-[2,6,6-trimethyl-3-[(2-morpholin-4-ylsulfonylphenyl)methyl]-5,7-dihydro-4H-indol-1-yl]acetic acid (PubChem CID 158403249) has the molecular formula C50H68N4O10S2 and a molecular weight of 949.25 g/mol. Its IUPAC name is ethyl 2-[2,6,6-trimethyl-3-[(2-morpholin-4-ylsulfonylphenyl)methyl]-5,7-dihydro-4H-indol-1-yl]acetate;2-[2,6,6-trimethyl-3-[(2-morpholin-4-ylsulfonylphenyl)methyl]-5,7-dihydro-4H-indol-1-yl]acetic acid.

Molecular Properties

Compound Nameethyl 2-[2,6,6-trimethyl-3-[(2-morpholin-4-ylsulfonylphenyl)methyl]-5,7-dihydro-4H-indol-1-yl]acetate;2-[2,6,6-trimethyl-3-[(2-morpholin-4-ylsulfonylphenyl)methyl]-5,7-dihydro-4H-indol-1-yl]acetic acid
PubChem CID158403249
Molecular FormulaC50H68N4O10S2
Molecular Weight949.25 g/mol
Exact Mass948.44
IUPAC Nameethyl 2-[2,6,6-trimethyl-3-[(2-morpholin-4-ylsulfonylphenyl)methyl]-5,7-dihydro-4H-indol-1-yl]acetate;2-[2,6,6-trimethyl-3-[(2-morpholin-4-ylsulfonylphenyl)methyl]-5,7-dihydro-4H-indol-1-yl]acetic acid
SMILESCCOC(=O)Cn1c(C)c(Cc2ccccc2S(=O)(=O)N2CCOCC2)c2c1CC(C)(C)CC2.Cc1c(Cc2ccccc2S(=O)(=O)N2CCOCC2)c2c(n1CC(=O)O)CC(C)(C)CC2
InChIInChI=1S/C26H36N2O5S.C24H32N2O5S/c1-5-33-25(29)18-28-19(2)22(21-10-11-26(3,4)17-23(21)28)16-20-8-6-7-9-24(20)34(30,31)27-12-14-32-15-13-27;1-17-20(19-8-9-24(2,3)15-21(19)26(17)16-23(27)28)14-18-6-4-5-7-22(18)32(29,30)25-10-12-31-13-11-25/h6-9H,5,10-18H2,1-4H3;4-7H,8-16H2,1-3H3,(H,27,28)
InChIKeyGYJBWFJUTVCURH-UHFFFAOYSA-N
XLogP6.49
TPSA166.68 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500949.25
LogP ≤ 56.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze ethyl 2-[2,6,6-trimethyl-3-[(2-morpholin-4-ylsulfonylphenyl)methyl]-5,7-dihydro-4H-indol-1-yl]acetate;2-[2,6,6-trimethyl-3-[(2-morpholin-4-ylsulfonylphenyl)methyl]-5,7-dihydro-4H-indol-1-yl]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2,6,6-trimethyl-3-[(2-morpholin-4-ylsulfonylphenyl)methyl]-5,7-dihydro-4H-indol-1-yl]acetate;2-[2,6,6-trimethyl-3-[(2-morpholin-4-ylsulfonylphenyl)methyl]-5,7-dihydro-4H-indol-1-yl]acetic acid?
The IUPAC name of ethyl 2-[2,6,6-trimethyl-3-[(2-morpholin-4-ylsulfonylphenyl)methyl]-5,7-dihydro-4H-indol-1-yl]acetate;2-[2,6,6-trimethyl-3-[(2-morpholin-4-ylsulfonylphenyl)methyl]-5,7-dihydro-4H-indol-1-yl]acetic acid (CID 158403249) is ethyl 2-[2,6,6-trimethyl-3-[(2-morpholin-4-ylsulfonylphenyl)methyl]-5,7-dihydro-4H-indol-1-yl]acetate;2-[2,6,6-trimethyl-3-[(2-morpholin-4-ylsulfonylphenyl)methyl]-5,7-dihydro-4H-indol-1-yl]acetic acid.
What is the SMILES notation for ethyl 2-[2,6,6-trimethyl-3-[(2-morpholin-4-ylsulfonylphenyl)methyl]-5,7-dihydro-4H-indol-1-yl]acetate;2-[2,6,6-trimethyl-3-[(2-morpholin-4-ylsulfonylphenyl)methyl]-5,7-dihydro-4H-indol-1-yl]acetic acid?
The canonical SMILES for ethyl 2-[2,6,6-trimethyl-3-[(2-morpholin-4-ylsulfonylphenyl)methyl]-5,7-dihydro-4H-indol-1-yl]acetate;2-[2,6,6-trimethyl-3-[(2-morpholin-4-ylsulfonylphenyl)methyl]-5,7-dihydro-4H-indol-1-yl]acetic acid is CCOC(=O)Cn1c(C)c(Cc2ccccc2S(=O)(=O)N2CCOCC2)c2c1CC(C)(C)CC2.Cc1c(Cc2ccccc2S(=O)(=O)N2CCOCC2)c2c(n1CC(=O)O)CC(C)(C)CC2.
What is the InChIKey of ethyl 2-[2,6,6-trimethyl-3-[(2-morpholin-4-ylsulfonylphenyl)methyl]-5,7-dihydro-4H-indol-1-yl]acetate;2-[2,6,6-trimethyl-3-[(2-morpholin-4-ylsulfonylphenyl)methyl]-5,7-dihydro-4H-indol-1-yl]acetic acid?
The InChIKey is GYJBWFJUTVCURH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36N2O5S.C24H32N2O5S/c1-5-33-25(29)18-28-19(2)22(21-10-11-26(3,4)17-23(21)28)16-20-8-6-7-9-24(20)34(30,31)27-12-14-32-15-13-27;1-17-20(19-8-9-24(2,3)15-21(19)26(17)16-23(27)28)14-18-6-4-5-7-22(18)32(29,30)25-10-12-31-13-11-25/h6-9H,5,10-18H2,1-4H3;4-7H,8-16H2,1-3H3,(H,27,28).
What are the key properties of ethyl 2-[2,6,6-trimethyl-3-[(2-morpholin-4-ylsulfonylphenyl)methyl]-5,7-dihydro-4H-indol-1-yl]acetate;2-[2,6,6-trimethyl-3-[(2-morpholin-4-ylsulfonylphenyl)methyl]-5,7-dihydro-4H-indol-1-yl]acetic acid?
ethyl 2-[2,6,6-trimethyl-3-[(2-morpholin-4-ylsulfonylphenyl)methyl]-5,7-dihydro-4H-indol-1-yl]acetate;2-[2,6,6-trimethyl-3-[(2-morpholin-4-ylsulfonylphenyl)methyl]-5,7-dihydro-4H-indol-1-yl]acetic acid has a molecular weight of 949.25 g/mol, XLogP of 6.49, 13 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2,6,6-trimethyl-3-[(2-morpholin-4-ylsulfonylphenyl)methyl]-5,7-dihydro-4H-indol-1-yl]acetate;2-[2,6,6-trimethyl-3-[(2-morpholin-4-ylsulfonylphenyl)methyl]-5,7-dihydro-4H-indol-1-yl]acetic acid is sourced from PubChem (CID 158403249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).