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

C42H62Br2Cl2N2O7S — CID 159993916

IUPACethyl (1R,2S,3'S,4'S)-1-amino-6-bromo-4'-methoxy-3'-methylspiro[3H-indene-2,1'-cyclohexane]-1-carboxylate;ethyl (1R,2S,3'S,4'S)-6-bromo-1-[[(S)-tert-butylsulfinyl]amino]-4'-methoxy-3'-methylspiro[3H-indene-2,1'-cyclohexane]-1-carboxylate;dihydrochloride
SMILESCCOC(=O)[C@]1(N)c2cc(Br)ccc2C[C@@]12CC[C@H](OC)[C@@H](C)C2.CCOC(=O)[C@]1(N[S@@](=O)C(C)(C)C)c2cc(Br)ccc2C[C@@]12CC[C@H](OC)[C@@H](C)C2.Cl.Cl
InChIInChI=1S/C23H34BrNO4S.C19H26BrNO3.2ClH/c1-7-29-20(26)23(25-30(27)21(3,4)5)18-12-17(24)9-8-16(18)14-22(23)11-10-19(28-6)15(2)13-22;1-4-24-17(22)19(21)15-9-14(20)6-5-13(15)11-18(19)8-7-16(23-3)12(2)10-18;;/h8-9,12,15,19,25H,7,10-11,13-14H2,1-6H3;5-6,9,12,16H,4,7-8,10-11,21H2,1-3H3;2*1H/t15-,19-,22-,23+,30-;12-,16-,18-,19+;;/m00../s1
InChIKeyORVGTUVBVJPPSC-FTSBFTNHSA-N
MW969.75 g/mol
LogP9.02
Rot. Bonds8

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

ethyl (1R,2S,3'S,4'S)-1-amino-6-bromo-4'-methoxy-3'-methylspiro[3H-indene-2,1'-cyclohexane]-1-carboxylate;ethyl (1R,2S,3'S,4'S)-6-bromo-1-[[(S)-tert-butylsulfinyl]amino]-4'-methoxy-3'-methylspiro[3H-indene-2,1'-cyclohexane]-1-carboxylate;dihydrochloride (PubChem CID 159993916) has the molecular formula C42H62Br2Cl2N2O7S and a molecular weight of 969.75 g/mol. Its IUPAC name is ethyl (1R,2S,3'S,4'S)-1-amino-6-bromo-4'-methoxy-3'-methylspiro[3H-indene-2,1'-cyclohexane]-1-carboxylate;ethyl (1R,2S,3'S,4'S)-6-bromo-1-[[(S)-tert-butylsulfinyl]amino]-4'-methoxy-3'-methylspiro[3H-indene-2,1'-cyclohexane]-1-carboxylate;dihydrochloride.

Molecular Properties

Compound Nameethyl (1R,2S,3'S,4'S)-1-amino-6-bromo-4'-methoxy-3'-methylspiro[3H-indene-2,1'-cyclohexane]-1-carboxylate;ethyl (1R,2S,3'S,4'S)-6-bromo-1-[[(S)-tert-butylsulfinyl]amino]-4'-methoxy-3'-methylspiro[3H-indene-2,1'-cyclohexane]-1-carboxylate;dihydrochloride
PubChem CID159993916
Molecular FormulaC42H62Br2Cl2N2O7S
Molecular Weight969.75 g/mol
Exact Mass966.20
IUPAC Nameethyl (1R,2S,3'S,4'S)-1-amino-6-bromo-4'-methoxy-3'-methylspiro[3H-indene-2,1'-cyclohexane]-1-carboxylate;ethyl (1R,2S,3'S,4'S)-6-bromo-1-[[(S)-tert-butylsulfinyl]amino]-4'-methoxy-3'-methylspiro[3H-indene-2,1'-cyclohexane]-1-carboxylate;dihydrochloride
SMILESCCOC(=O)[C@]1(N)c2cc(Br)ccc2C[C@@]12CC[C@H](OC)[C@@H](C)C2.CCOC(=O)[C@]1(N[S@@](=O)C(C)(C)C)c2cc(Br)ccc2C[C@@]12CC[C@H](OC)[C@@H](C)C2.Cl.Cl
InChIInChI=1S/C23H34BrNO4S.C19H26BrNO3.2ClH/c1-7-29-20(26)23(25-30(27)21(3,4)5)18-12-17(24)9-8-16(18)14-22(23)11-10-19(28-6)15(2)13-22;1-4-24-17(22)19(21)15-9-14(20)6-5-13(15)11-18(19)8-7-16(23-3)12(2)10-18;;/h8-9,12,15,19,25H,7,10-11,13-14H2,1-6H3;5-6,9,12,16H,4,7-8,10-11,21H2,1-3H3;2*1H/t15-,19-,22-,23+,30-;12-,16-,18-,19+;;/m00../s1
InChIKeyORVGTUVBVJPPSC-FTSBFTNHSA-N
XLogP9.02
TPSA126.18 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500969.75
LogP ≤ 59.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

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Related Compounds

ethyl (1R,2R,3'R,4'R)-1-amino-6-bromo-3'-ethyl-4'-methoxyspiro[3H-indene-2,1'-cyclohexane]-1-carboxylate;ethyl (1R,2R,3'R,4'R)-1-amino-3'-ethyl-6-isocyano-4'-methoxyspiro[3H-indene-2,1'-cyclohexane]-1-carboxylate
CID 161400347
ethyl (1R,3'R,5'S)-1-(tert-butylsulfinylamino)-6-cyano-4'-(difluoromethoxy)-3',5'-dimethylspiro[3H-indene-2,1'-cyclohexane]-1-carboxylate
CID 73331915
lithium;(S)-N-[(1R,2R,3'R,4'R)-6-bromo-1-(1-ethoxyethenyl)-3'-ethyl-4'-methoxyspiro[3H-indene-2,1'-cyclohexane]-1-yl]-2-methylpropane-2-sulfinamide;(R)-N-[(2R,3'R,4'R)-6-bromo-3'-ethyl-4'-methoxyspiro[3H-indene-2,1'-cyclohexane]-1-ylidene]-2-methylpropane-2-sulfinamide;ethenoxyethane
CID 159590394
ethyl (2S,3'S,4'S)-6-bromo-4'-methoxy-3'-methylspiro[1,3-dihydroindene-2,1'-cyclohexane]-1-carboxylate
CID 90005052
N-(6-bromo-1-ethenyl-4'-methoxyspiro[3H-indene-2,1'-cyclohexane]-1-yl)-2-methylpropane-2-sulfinamide
CID 131741307
ethyl 2-[(1R)-6-bromo-1-(tert-butylsulfinylamino)-2,3-dihydroinden-1-yl]-2,2-difluoroacetate
CID 71059492
CID 123848774
CID 123848774
ethyl 5-bromo-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-dihydroindene-2-carboxylate
CID 68667339
ethyl 6-bromo-2-(methylamino)-3,4-dihydro-1H-naphthalene-2-carboxylate
CID 63632055
ethyl 2-[1-(tert-butylsulfinylamino)-6-chloro-2,3-dihydroinden-1-yl]acetate
CID 176611133
ethyl 1-(3-bromoanilino)-3,4-dimethylcyclohexane-1-carboxylate
CID 64747242
ethyl (5S)-5-(5-bromo-2-fluorophenyl)-5-[[(R)-tert-butylsulfinyl]amino]-3-oxohexanoate
CID 130377125

Frequently Asked Questions

What is the IUPAC name of ethyl (1R,2S,3'S,4'S)-1-amino-6-bromo-4'-methoxy-3'-methylspiro[3H-indene-2,1'-cyclohexane]-1-carboxylate;ethyl (1R,2S,3'S,4'S)-6-bromo-1-[[(S)-tert-butylsulfinyl]amino]-4'-methoxy-3'-methylspiro[3H-indene-2,1'-cyclohexane]-1-carboxylate;dihydrochloride?
The IUPAC name of ethyl (1R,2S,3'S,4'S)-1-amino-6-bromo-4'-methoxy-3'-methylspiro[3H-indene-2,1'-cyclohexane]-1-carboxylate;ethyl (1R,2S,3'S,4'S)-6-bromo-1-[[(S)-tert-butylsulfinyl]amino]-4'-methoxy-3'-methylspiro[3H-indene-2,1'-cyclohexane]-1-carboxylate;dihydrochloride (CID 159993916) is ethyl (1R,2S,3'S,4'S)-1-amino-6-bromo-4'-methoxy-3'-methylspiro[3H-indene-2,1'-cyclohexane]-1-carboxylate;ethyl (1R,2S,3'S,4'S)-6-bromo-1-[[(S)-tert-butylsulfinyl]amino]-4'-methoxy-3'-methylspiro[3H-indene-2,1'-cyclohexane]-1-carboxylate;dihydrochloride.
What is the SMILES notation for ethyl (1R,2S,3'S,4'S)-1-amino-6-bromo-4'-methoxy-3'-methylspiro[3H-indene-2,1'-cyclohexane]-1-carboxylate;ethyl (1R,2S,3'S,4'S)-6-bromo-1-[[(S)-tert-butylsulfinyl]amino]-4'-methoxy-3'-methylspiro[3H-indene-2,1'-cyclohexane]-1-carboxylate;dihydrochloride?
The canonical SMILES for ethyl (1R,2S,3'S,4'S)-1-amino-6-bromo-4'-methoxy-3'-methylspiro[3H-indene-2,1'-cyclohexane]-1-carboxylate;ethyl (1R,2S,3'S,4'S)-6-bromo-1-[[(S)-tert-butylsulfinyl]amino]-4'-methoxy-3'-methylspiro[3H-indene-2,1'-cyclohexane]-1-carboxylate;dihydrochloride is CCOC(=O)[C@]1(N)c2cc(Br)ccc2C[C@@]12CC[C@H](OC)[C@@H](C)C2.CCOC(=O)[C@]1(N[S@@](=O)C(C)(C)C)c2cc(Br)ccc2C[C@@]12CC[C@H](OC)[C@@H](C)C2.Cl.Cl.
What is the InChIKey of ethyl (1R,2S,3'S,4'S)-1-amino-6-bromo-4'-methoxy-3'-methylspiro[3H-indene-2,1'-cyclohexane]-1-carboxylate;ethyl (1R,2S,3'S,4'S)-6-bromo-1-[[(S)-tert-butylsulfinyl]amino]-4'-methoxy-3'-methylspiro[3H-indene-2,1'-cyclohexane]-1-carboxylate;dihydrochloride?
The InChIKey is ORVGTUVBVJPPSC-FTSBFTNHSA-N. The full InChI is InChI=1S/C23H34BrNO4S.C19H26BrNO3.2ClH/c1-7-29-20(26)23(25-30(27)21(3,4)5)18-12-17(24)9-8-16(18)14-22(23)11-10-19(28-6)15(2)13-22;1-4-24-17(22)19(21)15-9-14(20)6-5-13(15)11-18(19)8-7-16(23-3)12(2)10-18;;/h8-9,12,15,19,25H,7,10-11,13-14H2,1-6H3;5-6,9,12,16H,4,7-8,10-11,21H2,1-3H3;2*1H/t15-,19-,22-,23+,30-;12-,16-,18-,19+;;/m00../s1.
What are the key properties of ethyl (1R,2S,3'S,4'S)-1-amino-6-bromo-4'-methoxy-3'-methylspiro[3H-indene-2,1'-cyclohexane]-1-carboxylate;ethyl (1R,2S,3'S,4'S)-6-bromo-1-[[(S)-tert-butylsulfinyl]amino]-4'-methoxy-3'-methylspiro[3H-indene-2,1'-cyclohexane]-1-carboxylate;dihydrochloride?
ethyl (1R,2S,3'S,4'S)-1-amino-6-bromo-4'-methoxy-3'-methylspiro[3H-indene-2,1'-cyclohexane]-1-carboxylate;ethyl (1R,2S,3'S,4'S)-6-bromo-1-[[(S)-tert-butylsulfinyl]amino]-4'-methoxy-3'-methylspiro[3H-indene-2,1'-cyclohexane]-1-carboxylate;dihydrochloride has a molecular weight of 969.75 g/mol, XLogP of 9.02, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1R,2S,3'S,4'S)-1-amino-6-bromo-4'-methoxy-3'-methylspiro[3H-indene-2,1'-cyclohexane]-1-carboxylate;ethyl (1R,2S,3'S,4'S)-6-bromo-1-[[(S)-tert-butylsulfinyl]amino]-4'-methoxy-3'-methylspiro[3H-indene-2,1'-cyclohexane]-1-carboxylate;dihydrochloride is sourced from PubChem (CID 159993916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).