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

C25H38BrNO4S — CID 73332077

IUPACethyl (1R,2R,3'R,4'R,5'S)-6-bromo-1-[[(R)-tert-butylsulfinyl]amino]-3'-ethyl-4'-methoxy-5'-methylspiro[3H-indene-2,1'-cyclohexane]-1-carboxylate
SMILESCCOC(=O)[C@]1(N[S@](=O)C(C)(C)C)c2cc(Br)ccc2C[C@@]12C[C@@H](CC)[C@H](OC)[C@@H](C)C2
InChIInChI=1S/C25H38BrNO4S/c1-8-17-14-24(13-16(3)21(17)30-7)15-18-10-11-19(26)12-20(18)25(24,22(28)31-9-2)27-32(29)23(4,5)6/h10-12,16-17,21,27H,8-9,13-15H2,1-7H3/t16-,17+,21+,24+,25+,32+/m0/s1
InChIKeyKZRWCBAXWWTFIY-APHKOZPXSA-N
MW528.55 g/mol
LogP5.27
Rot. Bonds6

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

ethyl (1R,2R,3'R,4'R,5'S)-6-bromo-1-[[(R)-tert-butylsulfinyl]amino]-3'-ethyl-4'-methoxy-5'-methylspiro[3H-indene-2,1'-cyclohexane]-1-carboxylate (PubChem CID 73332077) has the molecular formula C25H38BrNO4S and a molecular weight of 528.55 g/mol. Its IUPAC name is ethyl (1R,2R,3'R,4'R,5'S)-6-bromo-1-[[(R)-tert-butylsulfinyl]amino]-3'-ethyl-4'-methoxy-5'-methylspiro[3H-indene-2,1'-cyclohexane]-1-carboxylate.

Molecular Properties

Compound Nameethyl (1R,2R,3'R,4'R,5'S)-6-bromo-1-[[(R)-tert-butylsulfinyl]amino]-3'-ethyl-4'-methoxy-5'-methylspiro[3H-indene-2,1'-cyclohexane]-1-carboxylate
PubChem CID73332077
Molecular FormulaC25H38BrNO4S
Molecular Weight528.55 g/mol
Exact Mass527.17
IUPAC Nameethyl (1R,2R,3'R,4'R,5'S)-6-bromo-1-[[(R)-tert-butylsulfinyl]amino]-3'-ethyl-4'-methoxy-5'-methylspiro[3H-indene-2,1'-cyclohexane]-1-carboxylate
SMILESCCOC(=O)[C@]1(N[S@](=O)C(C)(C)C)c2cc(Br)ccc2C[C@@]12C[C@@H](CC)[C@H](OC)[C@@H](C)C2
InChIInChI=1S/C25H38BrNO4S/c1-8-17-14-24(13-16(3)21(17)30-7)15-18-10-11-19(26)12-20(18)25(24,22(28)31-9-2)27-32(29)23(4,5)6/h10-12,16-17,21,27H,8-9,13-15H2,1-7H3/t16-,17+,21+,24+,25+,32+/m0/s1
InChIKeyKZRWCBAXWWTFIY-APHKOZPXSA-N
XLogP5.27
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.55
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze ethyl (1R,2R,3'R,4'R,5'S)-6-bromo-1-[[(R)-tert-butylsulfinyl]amino]-3'-ethyl-4'-methoxy-5'-methylspiro[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,5'S)-6-bromo-1-[[(R)-tert-butylsulfinyl]amino]-3'-ethyl-4'-methoxy-5'-methylspiro[3H-indene-2,1'-cyclohexane]-1-carboxylate?
The IUPAC name of ethyl (1R,2R,3'R,4'R,5'S)-6-bromo-1-[[(R)-tert-butylsulfinyl]amino]-3'-ethyl-4'-methoxy-5'-methylspiro[3H-indene-2,1'-cyclohexane]-1-carboxylate (CID 73332077) is ethyl (1R,2R,3'R,4'R,5'S)-6-bromo-1-[[(R)-tert-butylsulfinyl]amino]-3'-ethyl-4'-methoxy-5'-methylspiro[3H-indene-2,1'-cyclohexane]-1-carboxylate.
What is the SMILES notation for ethyl (1R,2R,3'R,4'R,5'S)-6-bromo-1-[[(R)-tert-butylsulfinyl]amino]-3'-ethyl-4'-methoxy-5'-methylspiro[3H-indene-2,1'-cyclohexane]-1-carboxylate?
The canonical SMILES for ethyl (1R,2R,3'R,4'R,5'S)-6-bromo-1-[[(R)-tert-butylsulfinyl]amino]-3'-ethyl-4'-methoxy-5'-methylspiro[3H-indene-2,1'-cyclohexane]-1-carboxylate is CCOC(=O)[C@]1(N[S@](=O)C(C)(C)C)c2cc(Br)ccc2C[C@@]12C[C@@H](CC)[C@H](OC)[C@@H](C)C2.
What is the InChIKey of ethyl (1R,2R,3'R,4'R,5'S)-6-bromo-1-[[(R)-tert-butylsulfinyl]amino]-3'-ethyl-4'-methoxy-5'-methylspiro[3H-indene-2,1'-cyclohexane]-1-carboxylate?
The InChIKey is KZRWCBAXWWTFIY-APHKOZPXSA-N. The full InChI is InChI=1S/C25H38BrNO4S/c1-8-17-14-24(13-16(3)21(17)30-7)15-18-10-11-19(26)12-20(18)25(24,22(28)31-9-2)27-32(29)23(4,5)6/h10-12,16-17,21,27H,8-9,13-15H2,1-7H3/t16-,17+,21+,24+,25+,32+/m0/s1.
What are the key properties of ethyl (1R,2R,3'R,4'R,5'S)-6-bromo-1-[[(R)-tert-butylsulfinyl]amino]-3'-ethyl-4'-methoxy-5'-methylspiro[3H-indene-2,1'-cyclohexane]-1-carboxylate?
ethyl (1R,2R,3'R,4'R,5'S)-6-bromo-1-[[(R)-tert-butylsulfinyl]amino]-3'-ethyl-4'-methoxy-5'-methylspiro[3H-indene-2,1'-cyclohexane]-1-carboxylate has a molecular weight of 528.55 g/mol, XLogP of 5.27, 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,5'S)-6-bromo-1-[[(R)-tert-butylsulfinyl]amino]-3'-ethyl-4'-methoxy-5'-methylspiro[3H-indene-2,1'-cyclohexane]-1-carboxylate is sourced from PubChem (CID 73332077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).