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

C30H34N2O4S — CID 66667964

IUPACethyl 2-[3-[[1-(benzenesulfonyl)indol-2-yl]methyl]-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
InChIInChI=1S/C30H34N2O4S/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/h6-14,17H,5,15-16,18-20H2,1-4H3
InChIKeyGRTUQBIZXNKLOG-UHFFFAOYSA-N
MW518.68 g/mol
LogP5.66
Rot. Bonds7

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

ethyl 2-[3-[[1-(benzenesulfonyl)indol-2-yl]methyl]-2,5,5-trimethyl-6,7-dihydro-4H-indol-1-yl]acetate (PubChem CID 66667964) has the molecular formula C30H34N2O4S and a molecular weight of 518.68 g/mol. Its IUPAC name is ethyl 2-[3-[[1-(benzenesulfonyl)indol-2-yl]methyl]-2,5,5-trimethyl-6,7-dihydro-4H-indol-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[3-[[1-(benzenesulfonyl)indol-2-yl]methyl]-2,5,5-trimethyl-6,7-dihydro-4H-indol-1-yl]acetate
PubChem CID66667964
Molecular FormulaC30H34N2O4S
Molecular Weight518.68 g/mol
Exact Mass518.22
IUPAC Nameethyl 2-[3-[[1-(benzenesulfonyl)indol-2-yl]methyl]-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
InChIInChI=1S/C30H34N2O4S/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/h6-14,17H,5,15-16,18-20H2,1-4H3
InChIKeyGRTUQBIZXNKLOG-UHFFFAOYSA-N
XLogP5.66
TPSA70.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.68
LogP ≤ 55.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-[[1-(benzenesulfonyl)indol-2-yl]methyl]-2,5,5-trimethyl-6,7-dihydro-4H-indol-1-yl]acetate?
The IUPAC name of ethyl 2-[3-[[1-(benzenesulfonyl)indol-2-yl]methyl]-2,5,5-trimethyl-6,7-dihydro-4H-indol-1-yl]acetate (CID 66667964) is ethyl 2-[3-[[1-(benzenesulfonyl)indol-2-yl]methyl]-2,5,5-trimethyl-6,7-dihydro-4H-indol-1-yl]acetate.
What is the SMILES notation for ethyl 2-[3-[[1-(benzenesulfonyl)indol-2-yl]methyl]-2,5,5-trimethyl-6,7-dihydro-4H-indol-1-yl]acetate?
The canonical SMILES for ethyl 2-[3-[[1-(benzenesulfonyl)indol-2-yl]methyl]-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.
What is the InChIKey of ethyl 2-[3-[[1-(benzenesulfonyl)indol-2-yl]methyl]-2,5,5-trimethyl-6,7-dihydro-4H-indol-1-yl]acetate?
The InChIKey is GRTUQBIZXNKLOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34N2O4S/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/h6-14,17H,5,15-16,18-20H2,1-4H3.
What are the key properties of ethyl 2-[3-[[1-(benzenesulfonyl)indol-2-yl]methyl]-2,5,5-trimethyl-6,7-dihydro-4H-indol-1-yl]acetate?
ethyl 2-[3-[[1-(benzenesulfonyl)indol-2-yl]methyl]-2,5,5-trimethyl-6,7-dihydro-4H-indol-1-yl]acetate has a molecular weight of 518.68 g/mol, XLogP of 5.66, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-[[1-(benzenesulfonyl)indol-2-yl]methyl]-2,5,5-trimethyl-6,7-dihydro-4H-indol-1-yl]acetate is sourced from PubChem (CID 66667964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).