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

C24H36BrNO4S — CID 71727822

IUPACethyl (1R,2R,3'R,4'R)-6-bromo-1-[[(S)-tert-butylsulfinyl]amino]-3'-ethyl-4'-methoxyspiro[3H-indene-2,1'-cyclohexane]-1-carboxylate
SMILESCCOC(=O)[C@]1(N[S@@](=O)C(C)(C)C)c2cc(Br)ccc2C[C@]12CC[C@@H](OC)[C@H](CC)C2
InChIInChI=1S/C24H36BrNO4S/c1-7-16-14-23(12-11-20(16)29-6)15-17-9-10-18(25)13-19(17)24(23,21(27)30-8-2)26-31(28)22(3,4)5/h9-10,13,16,20,26H,7-8,11-12,14-15H2,1-6H3/t16-,20-,23-,24-,31+/m1/s1
InChIKeyFWYRJLVKHRRLHM-QDBFNILTSA-N
MW514.53 g/mol
LogP5.03
Rot. Bonds6

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

ethyl (1R,2R,3'R,4'R)-6-bromo-1-[[(S)-tert-butylsulfinyl]amino]-3'-ethyl-4'-methoxyspiro[3H-indene-2,1'-cyclohexane]-1-carboxylate (PubChem CID 71727822) has the molecular formula C24H36BrNO4S and a molecular weight of 514.53 g/mol. Its IUPAC name is ethyl (1R,2R,3'R,4'R)-6-bromo-1-[[(S)-tert-butylsulfinyl]amino]-3'-ethyl-4'-methoxyspiro[3H-indene-2,1'-cyclohexane]-1-carboxylate.

Molecular Properties

Compound Nameethyl (1R,2R,3'R,4'R)-6-bromo-1-[[(S)-tert-butylsulfinyl]amino]-3'-ethyl-4'-methoxyspiro[3H-indene-2,1'-cyclohexane]-1-carboxylate
PubChem CID71727822
Molecular FormulaC24H36BrNO4S
Molecular Weight514.53 g/mol
Exact Mass513.15
IUPAC Nameethyl (1R,2R,3'R,4'R)-6-bromo-1-[[(S)-tert-butylsulfinyl]amino]-3'-ethyl-4'-methoxyspiro[3H-indene-2,1'-cyclohexane]-1-carboxylate
SMILESCCOC(=O)[C@]1(N[S@@](=O)C(C)(C)C)c2cc(Br)ccc2C[C@]12CC[C@@H](OC)[C@H](CC)C2
InChIInChI=1S/C24H36BrNO4S/c1-7-16-14-23(12-11-20(16)29-6)15-17-9-10-18(25)13-19(17)24(23,21(27)30-8-2)26-31(28)22(3,4)5/h9-10,13,16,20,26H,7-8,11-12,14-15H2,1-6H3/t16-,20-,23-,24-,31+/m1/s1
InChIKeyFWYRJLVKHRRLHM-QDBFNILTSA-N
XLogP5.03
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.53
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze ethyl (1R,2R,3'R,4'R)-6-bromo-1-[[(S)-tert-butylsulfinyl]amino]-3'-ethyl-4'-methoxyspiro[3H-indene-2,1'-cyclohexane]-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl (1R,2R,3'R,4'R)-6-bromo-1-[[(S)-tert-butylsulfinyl]amino]-3'-ethyl-4'-methoxyspiro[3H-indene-2,1'-cyclohexane]-1-carboxylate?
The IUPAC name of ethyl (1R,2R,3'R,4'R)-6-bromo-1-[[(S)-tert-butylsulfinyl]amino]-3'-ethyl-4'-methoxyspiro[3H-indene-2,1'-cyclohexane]-1-carboxylate (CID 71727822) is ethyl (1R,2R,3'R,4'R)-6-bromo-1-[[(S)-tert-butylsulfinyl]amino]-3'-ethyl-4'-methoxyspiro[3H-indene-2,1'-cyclohexane]-1-carboxylate.
What is the SMILES notation for ethyl (1R,2R,3'R,4'R)-6-bromo-1-[[(S)-tert-butylsulfinyl]amino]-3'-ethyl-4'-methoxyspiro[3H-indene-2,1'-cyclohexane]-1-carboxylate?
The canonical SMILES for ethyl (1R,2R,3'R,4'R)-6-bromo-1-[[(S)-tert-butylsulfinyl]amino]-3'-ethyl-4'-methoxyspiro[3H-indene-2,1'-cyclohexane]-1-carboxylate is CCOC(=O)[C@]1(N[S@@](=O)C(C)(C)C)c2cc(Br)ccc2C[C@]12CC[C@@H](OC)[C@H](CC)C2.
What is the InChIKey of ethyl (1R,2R,3'R,4'R)-6-bromo-1-[[(S)-tert-butylsulfinyl]amino]-3'-ethyl-4'-methoxyspiro[3H-indene-2,1'-cyclohexane]-1-carboxylate?
The InChIKey is FWYRJLVKHRRLHM-QDBFNILTSA-N. The full InChI is InChI=1S/C24H36BrNO4S/c1-7-16-14-23(12-11-20(16)29-6)15-17-9-10-18(25)13-19(17)24(23,21(27)30-8-2)26-31(28)22(3,4)5/h9-10,13,16,20,26H,7-8,11-12,14-15H2,1-6H3/t16-,20-,23-,24-,31+/m1/s1.
What are the key properties of ethyl (1R,2R,3'R,4'R)-6-bromo-1-[[(S)-tert-butylsulfinyl]amino]-3'-ethyl-4'-methoxyspiro[3H-indene-2,1'-cyclohexane]-1-carboxylate?
ethyl (1R,2R,3'R,4'R)-6-bromo-1-[[(S)-tert-butylsulfinyl]amino]-3'-ethyl-4'-methoxyspiro[3H-indene-2,1'-cyclohexane]-1-carboxylate has a molecular weight of 514.53 g/mol, XLogP of 5.03, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1R,2R,3'R,4'R)-6-bromo-1-[[(S)-tert-butylsulfinyl]amino]-3'-ethyl-4'-methoxyspiro[3H-indene-2,1'-cyclohexane]-1-carboxylate is sourced from PubChem (CID 71727822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).