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

C73H87N5O10S2 — CID 159519445

IUPAC2-[3-[[1-(benzenesulfonyl)indol-2-yl]methyl]-2,5,5-trimethyl-6,7-dihydro-4H-indol-1-yl]acetic acid;ethyl 2-[3-[[1-(benzenesulfonyl)indol-2-yl]methyl]-2,5,5-trimethyl-6,7-dihydro-4H-indol-1-yl]acetate;ethyl 2-(2,5,5-trimethyl-6,7-dihydro-4H-indol-1-yl)acetate
SMILESCCOC(=O)Cn1c(C)c(Cc2cc3ccccc3n2S(=O)(=O)c2ccccc2)c2c1CCC(C)(C)C2.CCOC(=O)Cn1c(C)cc2c1CCC(C)(C)C2.Cc1c(Cc2cc3ccccc3n2S(=O)(=O)c2ccccc2)c2c(n1CC(=O)O)CCC(C)(C)C2
InChIInChI=1S/C30H34N2O4S.C28H30N2O4S.C15H23NO2/c1-5-36-29(33)20-31-21(2)25(26-19-30(3,4)16-15-28(26)31)18-23-17-22-11-9-10-14-27(22)32(23)37(34,35)24-12-7-6-8-13-24;1-19-23(24-17-28(2,3)14-13-26(24)29(19)18-27(31)32)16-21-15-20-9-7-8-12-25(20)30(21)35(33,34)22-10-5-4-6-11-22;1-5-18-14(17)10-16-11(2)8-12-9-15(3,4)7-6-13(12)16/h6-14,17H,5,15-16,18-20H2,1-4H3;4-12,15H,13-14,16-18H2,1-3H3,(H,31,32);8H,5-7,9-10H2,1-4H3
InChIKeyMBPSBEAJSZLMCD-UHFFFAOYSA-N
MW1258.66 g/mol
LogP13.71
Rot. Bonds16

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

2-[3-[[1-(benzenesulfonyl)indol-2-yl]methyl]-2,5,5-trimethyl-6,7-dihydro-4H-indol-1-yl]acetic acid;ethyl 2-[3-[[1-(benzenesulfonyl)indol-2-yl]methyl]-2,5,5-trimethyl-6,7-dihydro-4H-indol-1-yl]acetate;ethyl 2-(2,5,5-trimethyl-6,7-dihydro-4H-indol-1-yl)acetate (PubChem CID 159519445) has the molecular formula C73H87N5O10S2 and a molecular weight of 1258.66 g/mol. Its IUPAC name is 2-[3-[[1-(benzenesulfonyl)indol-2-yl]methyl]-2,5,5-trimethyl-6,7-dihydro-4H-indol-1-yl]acetic acid;ethyl 2-[3-[[1-(benzenesulfonyl)indol-2-yl]methyl]-2,5,5-trimethyl-6,7-dihydro-4H-indol-1-yl]acetate;ethyl 2-(2,5,5-trimethyl-6,7-dihydro-4H-indol-1-yl)acetate.

Molecular Properties

Compound Name2-[3-[[1-(benzenesulfonyl)indol-2-yl]methyl]-2,5,5-trimethyl-6,7-dihydro-4H-indol-1-yl]acetic acid;ethyl 2-[3-[[1-(benzenesulfonyl)indol-2-yl]methyl]-2,5,5-trimethyl-6,7-dihydro-4H-indol-1-yl]acetate;ethyl 2-(2,5,5-trimethyl-6,7-dihydro-4H-indol-1-yl)acetate
PubChem CID159519445
Molecular FormulaC73H87N5O10S2
Molecular Weight1258.66 g/mol
Exact Mass1257.59
IUPAC Name2-[3-[[1-(benzenesulfonyl)indol-2-yl]methyl]-2,5,5-trimethyl-6,7-dihydro-4H-indol-1-yl]acetic acid;ethyl 2-[3-[[1-(benzenesulfonyl)indol-2-yl]methyl]-2,5,5-trimethyl-6,7-dihydro-4H-indol-1-yl]acetate;ethyl 2-(2,5,5-trimethyl-6,7-dihydro-4H-indol-1-yl)acetate
SMILESCCOC(=O)Cn1c(C)c(Cc2cc3ccccc3n2S(=O)(=O)c2ccccc2)c2c1CCC(C)(C)C2.CCOC(=O)Cn1c(C)cc2c1CCC(C)(C)C2.Cc1c(Cc2cc3ccccc3n2S(=O)(=O)c2ccccc2)c2c(n1CC(=O)O)CCC(C)(C)C2
InChIInChI=1S/C30H34N2O4S.C28H30N2O4S.C15H23NO2/c1-5-36-29(33)20-31-21(2)25(26-19-30(3,4)16-15-28(26)31)18-23-17-22-11-9-10-14-27(22)32(23)37(34,35)24-12-7-6-8-13-24;1-19-23(24-17-28(2,3)14-13-26(24)29(19)18-27(31)32)16-21-15-20-9-7-8-12-25(20)30(21)35(33,34)22-10-5-4-6-11-22;1-5-18-14(17)10-16-11(2)8-12-9-15(3,4)7-6-13(12)16/h6-14,17H,5,15-16,18-20H2,1-4H3;4-12,15H,13-14,16-18H2,1-3H3,(H,31,32);8H,5-7,9-10H2,1-4H3
InChIKeyMBPSBEAJSZLMCD-UHFFFAOYSA-N
XLogP13.71
TPSA182.83 Ų
H-Bond Donors1
H-Bond Acceptors14
Rotatable Bonds16
Heavy Atoms90
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001258.66
LogP ≤ 513.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1014

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

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Related Compounds

[2-[3-[[2-(Butylsulfamoyl)phenyl]methyl]-5-fluoro-2-methylindol-1-yl]acetyl] 2-[5-fluoro-2-methyl-3-[[2-(propylsulfamoyl)phenyl]methyl]indol-1-yl]acetate
CID 91166131
[2-[3-[[3-(Butylsulfamoyl)phenyl]methyl]-5-fluoro-2-methylindol-1-yl]acetyl] 2-[5-fluoro-2-methyl-3-[[3-(propylsulfamoyl)phenyl]methyl]indol-1-yl]acetate
CID 91588014
2-[3-[[2-(benzenesulfonyl)phenyl]methyl]-5,5-difluoro-2,6,6-trimethyl-4,7-dihydroindol-1-yl]acetic acid;2-[3-[2-(benzenesulfonyl)phenyl]sulfanyl-2,5,5-trimethyl-6,7-dihydro-4H-indol-1-yl]acetic acid;2-[5,5-difluoro-2,6,6-trimethyl-3-[(2-morpholin-4-ylsulfonylphenyl)methyl]-4,7-dihydroindol-1-yl]acetic acid;2-[2,5,5-trimethyl-3-(2-pyrrolidin-1-ylsulfonylphenyl)sulfanyl-6,7-dihydro-4H-indol-1-yl]acetic acid
CID 159645989
2-(2,5,5-trimethyl-3-((1-(phenylsulfonyl)-1H-indol-2-yl)methyl)-4,5,6,7-tetrahydro-1H-indol-1-yl)acetic acid
CID 56589670
ethyl 2-(2,5,5-trimethyl-3-((1-(phenylsulfonyl)-1H-indol-2-yl)methyl)-4,5,6,7-tetrahydro-1H-indol-1-yl)acetate
CID 66667964
[9-(Carboxymethyl)carbazol-3-yl]-(4-fluorophenyl)sulfonylazanide;methyl 2-(3-aminocarbazol-9-yl)acetate;methyl 2-[3-[(4-fluorophenyl)sulfonylamino]carbazol-9-yl]acetate;yttrium
CID 157229710
2-[3-(1,1-Dioxo-2,3-dihydro-1-benzothiophen-3-yl)-5-fluoro-2-methylindol-1-yl]acetic acid;ethyl 2-[3-(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)-5-fluoro-2-methylindol-1-yl]acetate
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CID 157294115
Ethane;tetrakis(2-[3-[9-(2-prop-2-enoyloxyethyl)carbazol-1-yl]carbazol-9-yl]ethyl prop-2-enoate)
CID 158160501
2-[3-[(1,1-Dioxo-2,3-dihydro-1,2-benzothiazol-5-yl)methyl]-5-fluoro-2-methylindol-1-yl]acetic acid;2-[3-[(1,1-dioxo-2,3-dihydro-1-benzothiophen-4-yl)methyl]-5-fluoro-2-methylindol-1-yl]acetic acid;ethyl 2-[5-fluoro-2-methyl-3-[(1-methyl-2,2-dioxo-2lambda6,1-benzothiazin-7-yl)methyl]indol-1-yl]acetate
CID 158207054
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
2-[3-(1,1-Dioxo-1-benzothiophen-3-yl)-5-fluoro-2-methylindol-1-yl]acetic acid;ethyl 2-[3-(1,1-dioxo-1-benzothiophen-3-yl)-5-fluoro-2-methylindol-1-yl]acetate
CID 158471529

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[1-(benzenesulfonyl)indol-2-yl]methyl]-2,5,5-trimethyl-6,7-dihydro-4H-indol-1-yl]acetic acid;ethyl 2-[3-[[1-(benzenesulfonyl)indol-2-yl]methyl]-2,5,5-trimethyl-6,7-dihydro-4H-indol-1-yl]acetate;ethyl 2-(2,5,5-trimethyl-6,7-dihydro-4H-indol-1-yl)acetate?
The IUPAC name of 2-[3-[[1-(benzenesulfonyl)indol-2-yl]methyl]-2,5,5-trimethyl-6,7-dihydro-4H-indol-1-yl]acetic acid;ethyl 2-[3-[[1-(benzenesulfonyl)indol-2-yl]methyl]-2,5,5-trimethyl-6,7-dihydro-4H-indol-1-yl]acetate;ethyl 2-(2,5,5-trimethyl-6,7-dihydro-4H-indol-1-yl)acetate (CID 159519445) is 2-[3-[[1-(benzenesulfonyl)indol-2-yl]methyl]-2,5,5-trimethyl-6,7-dihydro-4H-indol-1-yl]acetic acid;ethyl 2-[3-[[1-(benzenesulfonyl)indol-2-yl]methyl]-2,5,5-trimethyl-6,7-dihydro-4H-indol-1-yl]acetate;ethyl 2-(2,5,5-trimethyl-6,7-dihydro-4H-indol-1-yl)acetate.
What is the SMILES notation for 2-[3-[[1-(benzenesulfonyl)indol-2-yl]methyl]-2,5,5-trimethyl-6,7-dihydro-4H-indol-1-yl]acetic acid;ethyl 2-[3-[[1-(benzenesulfonyl)indol-2-yl]methyl]-2,5,5-trimethyl-6,7-dihydro-4H-indol-1-yl]acetate;ethyl 2-(2,5,5-trimethyl-6,7-dihydro-4H-indol-1-yl)acetate?
The canonical SMILES for 2-[3-[[1-(benzenesulfonyl)indol-2-yl]methyl]-2,5,5-trimethyl-6,7-dihydro-4H-indol-1-yl]acetic acid;ethyl 2-[3-[[1-(benzenesulfonyl)indol-2-yl]methyl]-2,5,5-trimethyl-6,7-dihydro-4H-indol-1-yl]acetate;ethyl 2-(2,5,5-trimethyl-6,7-dihydro-4H-indol-1-yl)acetate is CCOC(=O)Cn1c(C)c(Cc2cc3ccccc3n2S(=O)(=O)c2ccccc2)c2c1CCC(C)(C)C2.CCOC(=O)Cn1c(C)cc2c1CCC(C)(C)C2.Cc1c(Cc2cc3ccccc3n2S(=O)(=O)c2ccccc2)c2c(n1CC(=O)O)CCC(C)(C)C2.
What is the InChIKey of 2-[3-[[1-(benzenesulfonyl)indol-2-yl]methyl]-2,5,5-trimethyl-6,7-dihydro-4H-indol-1-yl]acetic acid;ethyl 2-[3-[[1-(benzenesulfonyl)indol-2-yl]methyl]-2,5,5-trimethyl-6,7-dihydro-4H-indol-1-yl]acetate;ethyl 2-(2,5,5-trimethyl-6,7-dihydro-4H-indol-1-yl)acetate?
The InChIKey is MBPSBEAJSZLMCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34N2O4S.C28H30N2O4S.C15H23NO2/c1-5-36-29(33)20-31-21(2)25(26-19-30(3,4)16-15-28(26)31)18-23-17-22-11-9-10-14-27(22)32(23)37(34,35)24-12-7-6-8-13-24;1-19-23(24-17-28(2,3)14-13-26(24)29(19)18-27(31)32)16-21-15-20-9-7-8-12-25(20)30(21)35(33,34)22-10-5-4-6-11-22;1-5-18-14(17)10-16-11(2)8-12-9-15(3,4)7-6-13(12)16/h6-14,17H,5,15-16,18-20H2,1-4H3;4-12,15H,13-14,16-18H2,1-3H3,(H,31,32);8H,5-7,9-10H2,1-4H3.
What are the key properties of 2-[3-[[1-(benzenesulfonyl)indol-2-yl]methyl]-2,5,5-trimethyl-6,7-dihydro-4H-indol-1-yl]acetic acid;ethyl 2-[3-[[1-(benzenesulfonyl)indol-2-yl]methyl]-2,5,5-trimethyl-6,7-dihydro-4H-indol-1-yl]acetate;ethyl 2-(2,5,5-trimethyl-6,7-dihydro-4H-indol-1-yl)acetate?
2-[3-[[1-(benzenesulfonyl)indol-2-yl]methyl]-2,5,5-trimethyl-6,7-dihydro-4H-indol-1-yl]acetic acid;ethyl 2-[3-[[1-(benzenesulfonyl)indol-2-yl]methyl]-2,5,5-trimethyl-6,7-dihydro-4H-indol-1-yl]acetate;ethyl 2-(2,5,5-trimethyl-6,7-dihydro-4H-indol-1-yl)acetate has a molecular weight of 1258.66 g/mol, XLogP of 13.71, 16 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[1-(benzenesulfonyl)indol-2-yl]methyl]-2,5,5-trimethyl-6,7-dihydro-4H-indol-1-yl]acetic acid;ethyl 2-[3-[[1-(benzenesulfonyl)indol-2-yl]methyl]-2,5,5-trimethyl-6,7-dihydro-4H-indol-1-yl]acetate;ethyl 2-(2,5,5-trimethyl-6,7-dihydro-4H-indol-1-yl)acetate is sourced from PubChem (CID 159519445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).