ethyl (2S,4R)-5'-bromo-3-(1-cyclohexylethyl)-1'-methyl-2'-oxospiro[1,3-thiazolidine-2,3'-indole]-4-carboxylate

C22H29BrN2O3S — CID 166779129

IUPACethyl (2S,4R)-5'-bromo-3-(1-cyclohexylethyl)-1'-methyl-2'-oxospiro[1,3-thiazolidine-2,3'-indole]-4-carboxylate
SMILESCCOC(=O)[C@@H]1CS[C@@]2(C(=O)N(C)c3ccc(Br)cc32)N1C(C)C1CCCCC1
InChIInChI=1S/C22H29BrN2O3S/c1-4-28-20(26)19-13-29-22(25(19)14(2)15-8-6-5-7-9-15)17-12-16(23)10-11-18(17)24(3)21(22)27/h10-12,14-15,19H,4-9,13H2,1-3H3/t14?,19-,22-/m0/s1
InChIKeyLYAMMKXVPKTYTH-OGVWLMHSSA-N
MW481.46 g/mol
LogP4.53
Rot. Bonds4

About ethyl (2S,4R)-5'-bromo-3-(1-cyclohexylethyl)-1'-methyl-2'-oxospiro[1,3-thiazolidine-2,3'-indole]-4-carboxylate

ethyl (2S,4R)-5'-bromo-3-(1-cyclohexylethyl)-1'-methyl-2'-oxospiro[1,3-thiazolidine-2,3'-indole]-4-carboxylate (PubChem CID 166779129) has the molecular formula C22H29BrN2O3S and a molecular weight of 481.46 g/mol. Its IUPAC name is ethyl (2S,4R)-5'-bromo-3-(1-cyclohexylethyl)-1'-methyl-2'-oxospiro[1,3-thiazolidine-2,3'-indole]-4-carboxylate.

Molecular Properties

Compound Nameethyl (2S,4R)-5'-bromo-3-(1-cyclohexylethyl)-1'-methyl-2'-oxospiro[1,3-thiazolidine-2,3'-indole]-4-carboxylate
PubChem CID166779129
Molecular FormulaC22H29BrN2O3S
Molecular Weight481.46 g/mol
Exact Mass480.11
IUPAC Nameethyl (2S,4R)-5'-bromo-3-(1-cyclohexylethyl)-1'-methyl-2'-oxospiro[1,3-thiazolidine-2,3'-indole]-4-carboxylate
SMILESCCOC(=O)[C@@H]1CS[C@@]2(C(=O)N(C)c3ccc(Br)cc32)N1C(C)C1CCCCC1
InChIInChI=1S/C22H29BrN2O3S/c1-4-28-20(26)19-13-29-22(25(19)14(2)15-8-6-5-7-9-15)17-12-16(23)10-11-18(17)24(3)21(22)27/h10-12,14-15,19H,4-9,13H2,1-3H3/t14?,19-,22-/m0/s1
InChIKeyLYAMMKXVPKTYTH-OGVWLMHSSA-N
XLogP4.53
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.46
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl (2S,4R)-5'-bromo-3-(1-cyclohexylethyl)-1'-methyl-2'-oxospiro[1,3-thiazolidine-2,3'-indole]-4-carboxylate?
The IUPAC name of ethyl (2S,4R)-5'-bromo-3-(1-cyclohexylethyl)-1'-methyl-2'-oxospiro[1,3-thiazolidine-2,3'-indole]-4-carboxylate (CID 166779129) is ethyl (2S,4R)-5'-bromo-3-(1-cyclohexylethyl)-1'-methyl-2'-oxospiro[1,3-thiazolidine-2,3'-indole]-4-carboxylate.
What is the SMILES notation for ethyl (2S,4R)-5'-bromo-3-(1-cyclohexylethyl)-1'-methyl-2'-oxospiro[1,3-thiazolidine-2,3'-indole]-4-carboxylate?
The canonical SMILES for ethyl (2S,4R)-5'-bromo-3-(1-cyclohexylethyl)-1'-methyl-2'-oxospiro[1,3-thiazolidine-2,3'-indole]-4-carboxylate is CCOC(=O)[C@@H]1CS[C@@]2(C(=O)N(C)c3ccc(Br)cc32)N1C(C)C1CCCCC1.
What is the InChIKey of ethyl (2S,4R)-5'-bromo-3-(1-cyclohexylethyl)-1'-methyl-2'-oxospiro[1,3-thiazolidine-2,3'-indole]-4-carboxylate?
The InChIKey is LYAMMKXVPKTYTH-OGVWLMHSSA-N. The full InChI is InChI=1S/C22H29BrN2O3S/c1-4-28-20(26)19-13-29-22(25(19)14(2)15-8-6-5-7-9-15)17-12-16(23)10-11-18(17)24(3)21(22)27/h10-12,14-15,19H,4-9,13H2,1-3H3/t14?,19-,22-/m0/s1.
What are the key properties of ethyl (2S,4R)-5'-bromo-3-(1-cyclohexylethyl)-1'-methyl-2'-oxospiro[1,3-thiazolidine-2,3'-indole]-4-carboxylate?
ethyl (2S,4R)-5'-bromo-3-(1-cyclohexylethyl)-1'-methyl-2'-oxospiro[1,3-thiazolidine-2,3'-indole]-4-carboxylate has a molecular weight of 481.46 g/mol, XLogP of 4.53, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S,4R)-5'-bromo-3-(1-cyclohexylethyl)-1'-methyl-2'-oxospiro[1,3-thiazolidine-2,3'-indole]-4-carboxylate is sourced from PubChem (CID 166779129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).