ethyl (1R,3'R,5'S)-6-bromo-1-[[(S)-tert-butylsulfinyl]amino]-4'-methoxy-3',5'-dimethylspiro[3H-indene-2,1'-cyclohexane]-1-carboxylate

C24H36BrNO4S — CID 71728083

IUPACethyl (1R,3'R,5'S)-6-bromo-1-[[(S)-tert-butylsulfinyl]amino]-4'-methoxy-3',5'-dimethylspiro[3H-indene-2,1'-cyclohexane]-1-carboxylate
SMILESCCOC(=O)[C@]1(N[S@@](=O)C(C)(C)C)c2cc(Br)ccc2CC12C[C@@H](C)C(OC)[C@@H](C)C2
InChIInChI=1S/C24H36BrNO4S/c1-8-30-21(27)24(26-31(28)22(4,5)6)19-11-18(25)10-9-17(19)14-23(24)12-15(2)20(29-7)16(3)13-23/h9-11,15-16,20,26H,8,12-14H2,1-7H3/t15-,16+,20?,23?,24-,31+/m1/s1
InChIKeyGRDUPOIHTVMRRS-WPROJZDOSA-N
MW514.53 g/mol
LogP4.88
Rot. Bonds5

About ethyl (1R,3'R,5'S)-6-bromo-1-[[(S)-tert-butylsulfinyl]amino]-4'-methoxy-3',5'-dimethylspiro[3H-indene-2,1'-cyclohexane]-1-carboxylate

ethyl (1R,3'R,5'S)-6-bromo-1-[[(S)-tert-butylsulfinyl]amino]-4'-methoxy-3',5'-dimethylspiro[3H-indene-2,1'-cyclohexane]-1-carboxylate (PubChem CID 71728083) has the molecular formula C24H36BrNO4S and a molecular weight of 514.53 g/mol. Its IUPAC name is ethyl (1R,3'R,5'S)-6-bromo-1-[[(S)-tert-butylsulfinyl]amino]-4'-methoxy-3',5'-dimethylspiro[3H-indene-2,1'-cyclohexane]-1-carboxylate.

Molecular Properties

Compound Nameethyl (1R,3'R,5'S)-6-bromo-1-[[(S)-tert-butylsulfinyl]amino]-4'-methoxy-3',5'-dimethylspiro[3H-indene-2,1'-cyclohexane]-1-carboxylate
PubChem CID71728083
Molecular FormulaC24H36BrNO4S
Molecular Weight514.53 g/mol
Exact Mass513.15
IUPAC Nameethyl (1R,3'R,5'S)-6-bromo-1-[[(S)-tert-butylsulfinyl]amino]-4'-methoxy-3',5'-dimethylspiro[3H-indene-2,1'-cyclohexane]-1-carboxylate
SMILESCCOC(=O)[C@]1(N[S@@](=O)C(C)(C)C)c2cc(Br)ccc2CC12C[C@@H](C)C(OC)[C@@H](C)C2
InChIInChI=1S/C24H36BrNO4S/c1-8-30-21(27)24(26-31(28)22(4,5)6)19-11-18(25)10-9-17(19)14-23(24)12-15(2)20(29-7)16(3)13-23/h9-11,15-16,20,26H,8,12-14H2,1-7H3/t15-,16+,20?,23?,24-,31+/m1/s1
InChIKeyGRDUPOIHTVMRRS-WPROJZDOSA-N
XLogP4.88
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.53
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze ethyl (1R,3'R,5'S)-6-bromo-1-[[(S)-tert-butylsulfinyl]amino]-4'-methoxy-3',5'-dimethylspiro[3H-indene-2,1'-cyclohexane]-1-carboxylate 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 (1R,3'R,5'S)-6-bromo-1-[[(S)-tert-butylsulfinyl]amino]-4'-methoxy-3',5'-dimethylspiro[3H-indene-2,1'-cyclohexane]-1-carboxylate?
The IUPAC name of ethyl (1R,3'R,5'S)-6-bromo-1-[[(S)-tert-butylsulfinyl]amino]-4'-methoxy-3',5'-dimethylspiro[3H-indene-2,1'-cyclohexane]-1-carboxylate (CID 71728083) is ethyl (1R,3'R,5'S)-6-bromo-1-[[(S)-tert-butylsulfinyl]amino]-4'-methoxy-3',5'-dimethylspiro[3H-indene-2,1'-cyclohexane]-1-carboxylate.
What is the SMILES notation for ethyl (1R,3'R,5'S)-6-bromo-1-[[(S)-tert-butylsulfinyl]amino]-4'-methoxy-3',5'-dimethylspiro[3H-indene-2,1'-cyclohexane]-1-carboxylate?
The canonical SMILES for ethyl (1R,3'R,5'S)-6-bromo-1-[[(S)-tert-butylsulfinyl]amino]-4'-methoxy-3',5'-dimethylspiro[3H-indene-2,1'-cyclohexane]-1-carboxylate is CCOC(=O)[C@]1(N[S@@](=O)C(C)(C)C)c2cc(Br)ccc2CC12C[C@@H](C)C(OC)[C@@H](C)C2.
What is the InChIKey of ethyl (1R,3'R,5'S)-6-bromo-1-[[(S)-tert-butylsulfinyl]amino]-4'-methoxy-3',5'-dimethylspiro[3H-indene-2,1'-cyclohexane]-1-carboxylate?
The InChIKey is GRDUPOIHTVMRRS-WPROJZDOSA-N. The full InChI is InChI=1S/C24H36BrNO4S/c1-8-30-21(27)24(26-31(28)22(4,5)6)19-11-18(25)10-9-17(19)14-23(24)12-15(2)20(29-7)16(3)13-23/h9-11,15-16,20,26H,8,12-14H2,1-7H3/t15-,16+,20?,23?,24-,31+/m1/s1.
What are the key properties of ethyl (1R,3'R,5'S)-6-bromo-1-[[(S)-tert-butylsulfinyl]amino]-4'-methoxy-3',5'-dimethylspiro[3H-indene-2,1'-cyclohexane]-1-carboxylate?
ethyl (1R,3'R,5'S)-6-bromo-1-[[(S)-tert-butylsulfinyl]amino]-4'-methoxy-3',5'-dimethylspiro[3H-indene-2,1'-cyclohexane]-1-carboxylate has a molecular weight of 514.53 g/mol, XLogP of 4.88, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1R,3'R,5'S)-6-bromo-1-[[(S)-tert-butylsulfinyl]amino]-4'-methoxy-3',5'-dimethylspiro[3H-indene-2,1'-cyclohexane]-1-carboxylate is sourced from PubChem (CID 71728083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).