methyl 1-(3-chloroanilino)-2'-[(2R)-3-hydroxy-2-methylpropyl]-5'-methylspiro[cyclohexane-4,1'-indene]-1-carboxylate

C27H32ClNO3 — CID 175770100

IUPACmethyl 1-(3-chloroanilino)-2'-[(2R)-3-hydroxy-2-methylpropyl]-5'-methylspiro[cyclohexane-4,1'-indene]-1-carboxylate
SMILESCOC(=O)C1(Nc2cccc(Cl)c2)CCC2(CC1)C(C[C@@H](C)CO)=Cc1cc(C)ccc12
InChIInChI=1S/C27H32ClNO3/c1-18-7-8-24-20(13-18)15-21(14-19(2)17-30)26(24)9-11-27(12-10-26,25(31)32-3)29-23-6-4-5-22(28)16-23/h4-8,13,15-16,19,29-30H,9-12,14,17H2,1-3H3/t19-,26?,27?/m1/s1
InChIKeyDTZIIXUOWILSKZ-LWRMFSKNSA-N
MW454.01 g/mol
LogP5.90
Rot. Bonds6

About methyl 1-(3-chloroanilino)-2'-[(2R)-3-hydroxy-2-methylpropyl]-5'-methylspiro[cyclohexane-4,1'-indene]-1-carboxylate

methyl 1-(3-chloroanilino)-2'-[(2R)-3-hydroxy-2-methylpropyl]-5'-methylspiro[cyclohexane-4,1'-indene]-1-carboxylate (PubChem CID 175770100) has the molecular formula C27H32ClNO3 and a molecular weight of 454.01 g/mol. Its IUPAC name is methyl 1-(3-chloroanilino)-2'-[(2R)-3-hydroxy-2-methylpropyl]-5'-methylspiro[cyclohexane-4,1'-indene]-1-carboxylate.

Molecular Properties

Compound Namemethyl 1-(3-chloroanilino)-2'-[(2R)-3-hydroxy-2-methylpropyl]-5'-methylspiro[cyclohexane-4,1'-indene]-1-carboxylate
PubChem CID175770100
Molecular FormulaC27H32ClNO3
Molecular Weight454.01 g/mol
Exact Mass453.21
IUPAC Namemethyl 1-(3-chloroanilino)-2'-[(2R)-3-hydroxy-2-methylpropyl]-5'-methylspiro[cyclohexane-4,1'-indene]-1-carboxylate
SMILESCOC(=O)C1(Nc2cccc(Cl)c2)CCC2(CC1)C(C[C@@H](C)CO)=Cc1cc(C)ccc12
InChIInChI=1S/C27H32ClNO3/c1-18-7-8-24-20(13-18)15-21(14-19(2)17-30)26(24)9-11-27(12-10-26,25(31)32-3)29-23-6-4-5-22(28)16-23/h4-8,13,15-16,19,29-30H,9-12,14,17H2,1-3H3/t19-,26?,27?/m1/s1
InChIKeyDTZIIXUOWILSKZ-LWRMFSKNSA-N
XLogP5.90
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.01
LogP ≤ 55.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 1-(3-chloroanilino)-6'-formyl-2'-[(2R)-3-hydroxy-2-methylpropyl]spiro[cyclohexane-4,1'-indene]-1-carboxylate
CID 175770061
methyl 1-(3-chloroanilino)-2'-(3-hydroxy-2-methylbutyl)spiro[cyclohexane-4,1'-indene]-1-carboxylate
CID 164582217
methyl 1-(3-chloroanilino)-2'-[(2R)-3-hydroxy-2-methylpropyl]-6'-phenylmethoxyspiro[cyclohexane-4,1'-indene]-1-carboxylate
CID 164583086
methyl 1-(3-chloroanilino)-2'-[2-fluoro-3-tri(propan-2-yl)silyloxypropyl]spiro[cyclohexane-4,1'-indene]-1-carboxylate
CID 175770097
methyl 1-(3-chloroanilino)-5',6'-difluoro-2'-[(2R)-3-[(4-methoxyphenyl)methoxy]-2-methylpropyl]spiro[cyclohexane-4,1'-indene]-1-carboxylate
CID 175770157
methyl 2'-bromo-1-(3-chloroanilino)-6'-methoxy-5'-methylspiro[cyclohexane-4,1'-indene]-1-carboxylate
CID 164583400
methyl 1'-(3-chloroanilino)-7-[(2R)-3-[(4-methoxyphenyl)methoxy]-2-methylpropyl]spiro[2,3-dihydrocyclopenta[g][1,4]benzodioxine-6,4'-cyclohexane]-1'-carboxylate
CID 164582731
methyl 1-(3-chloroanilino)-6'-[(2R)-3-[(4-methoxyphenyl)methoxy]-2-methylpropyl]spiro[cyclohexane-4,7'-cyclopenta[f][1,3]benzodioxole]-1-carboxylate
CID 164582967
methyl 1-(3-chloroanilino)-2',2'-difluoro-6'-[(2R)-3-[(4-methoxyphenyl)methoxy]-2-methylpropyl]spiro[cyclohexane-4,7'-cyclopenta[f][1,3]benzodioxole]-1-carboxylate
CID 175770183
methyl 1-(3-chloroanilino)-7'-fluoro-2'-[(2R)-3-[(4-methoxyphenyl)methoxy]-2-methylpropyl]spiro[cyclohexane-4,1'-indene]-1-carboxylate
CID 164583285
methyl 1-(3-chloroanilino)-2'-(3-hydroxyphenyl)spiro[cyclohexane-4,1'-indene]-1-carboxylate
CID 164582326
methyl 1-(3-chloroanilino)-2'-[(1S)-2-(hydroxymethyl)cyclopropyl]spiro[cyclohexane-4,1'-indene]-1-carboxylate
CID 164583684

Frequently Asked Questions

What is the IUPAC name of methyl 1-(3-chloroanilino)-2'-[(2R)-3-hydroxy-2-methylpropyl]-5'-methylspiro[cyclohexane-4,1'-indene]-1-carboxylate?
The IUPAC name of methyl 1-(3-chloroanilino)-2'-[(2R)-3-hydroxy-2-methylpropyl]-5'-methylspiro[cyclohexane-4,1'-indene]-1-carboxylate (CID 175770100) is methyl 1-(3-chloroanilino)-2'-[(2R)-3-hydroxy-2-methylpropyl]-5'-methylspiro[cyclohexane-4,1'-indene]-1-carboxylate.
What is the SMILES notation for methyl 1-(3-chloroanilino)-2'-[(2R)-3-hydroxy-2-methylpropyl]-5'-methylspiro[cyclohexane-4,1'-indene]-1-carboxylate?
The canonical SMILES for methyl 1-(3-chloroanilino)-2'-[(2R)-3-hydroxy-2-methylpropyl]-5'-methylspiro[cyclohexane-4,1'-indene]-1-carboxylate is COC(=O)C1(Nc2cccc(Cl)c2)CCC2(CC1)C(C[C@@H](C)CO)=Cc1cc(C)ccc12.
What is the InChIKey of methyl 1-(3-chloroanilino)-2'-[(2R)-3-hydroxy-2-methylpropyl]-5'-methylspiro[cyclohexane-4,1'-indene]-1-carboxylate?
The InChIKey is DTZIIXUOWILSKZ-LWRMFSKNSA-N. The full InChI is InChI=1S/C27H32ClNO3/c1-18-7-8-24-20(13-18)15-21(14-19(2)17-30)26(24)9-11-27(12-10-26,25(31)32-3)29-23-6-4-5-22(28)16-23/h4-8,13,15-16,19,29-30H,9-12,14,17H2,1-3H3/t19-,26?,27?/m1/s1.
What are the key properties of methyl 1-(3-chloroanilino)-2'-[(2R)-3-hydroxy-2-methylpropyl]-5'-methylspiro[cyclohexane-4,1'-indene]-1-carboxylate?
methyl 1-(3-chloroanilino)-2'-[(2R)-3-hydroxy-2-methylpropyl]-5'-methylspiro[cyclohexane-4,1'-indene]-1-carboxylate has a molecular weight of 454.01 g/mol, XLogP of 5.90, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(3-chloroanilino)-2'-[(2R)-3-hydroxy-2-methylpropyl]-5'-methylspiro[cyclohexane-4,1'-indene]-1-carboxylate is sourced from PubChem (CID 175770100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).