methyl 1-(3-chloroanilino)-2'-(3-hydroxy-2-methylbutyl)spiro[cyclohexane-4,1'-indene]-1-carboxylate

C27H32ClNO3 — CID 164582217

IUPACmethyl 1-(3-chloroanilino)-2'-(3-hydroxy-2-methylbutyl)spiro[cyclohexane-4,1'-indene]-1-carboxylate
SMILESCOC(=O)C1(Nc2cccc(Cl)c2)CCC2(CC1)C(CC(C)C(C)O)=Cc1ccccc12
InChIInChI=1S/C27H32ClNO3/c1-18(19(2)30)15-21-16-20-7-4-5-10-24(20)26(21)11-13-27(14-12-26,25(31)32-3)29-23-9-6-8-22(28)17-23/h4-10,16-19,29-30H,11-15H2,1-3H3
InChIKeyHALSHGQEDHYTOK-UHFFFAOYSA-N
MW454.01 g/mol
LogP5.98
Rot. Bonds6

About methyl 1-(3-chloroanilino)-2'-(3-hydroxy-2-methylbutyl)spiro[cyclohexane-4,1'-indene]-1-carboxylate

methyl 1-(3-chloroanilino)-2'-(3-hydroxy-2-methylbutyl)spiro[cyclohexane-4,1'-indene]-1-carboxylate (PubChem CID 164582217) has the molecular formula C27H32ClNO3 and a molecular weight of 454.01 g/mol. Its IUPAC name is methyl 1-(3-chloroanilino)-2'-(3-hydroxy-2-methylbutyl)spiro[cyclohexane-4,1'-indene]-1-carboxylate.

Molecular Properties

Compound Namemethyl 1-(3-chloroanilino)-2'-(3-hydroxy-2-methylbutyl)spiro[cyclohexane-4,1'-indene]-1-carboxylate
PubChem CID164582217
Molecular FormulaC27H32ClNO3
Molecular Weight454.01 g/mol
Exact Mass453.21
IUPAC Namemethyl 1-(3-chloroanilino)-2'-(3-hydroxy-2-methylbutyl)spiro[cyclohexane-4,1'-indene]-1-carboxylate
SMILESCOC(=O)C1(Nc2cccc(Cl)c2)CCC2(CC1)C(CC(C)C(C)O)=Cc1ccccc12
InChIInChI=1S/C27H32ClNO3/c1-18(19(2)30)15-21-16-20-7-4-5-10-24(20)26(21)11-13-27(14-12-26,25(31)32-3)29-23-9-6-8-22(28)17-23/h4-10,16-19,29-30H,11-15H2,1-3H3
InChIKeyHALSHGQEDHYTOK-UHFFFAOYSA-N
XLogP5.98
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 ≤ 55.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

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)-2'-[(2R)-3-hydroxy-2-methylpropyl]-5'-methylspiro[cyclohexane-4,1'-indene]-1-carboxylate
CID 175770100
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-hydroxyphenyl)spiro[cyclohexane-4,1'-indene]-1-carboxylate
CID 164582326
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'-[(1S)-2-(hydroxymethyl)cyclopropyl]spiro[cyclohexane-4,1'-indene]-1-carboxylate
CID 164583684
methyl 1-(3-chloroanilino)-2'-[3-[[(5R)-5-methyl-5,6,7,8-tetrahydroquinolin-4-yl]oxy]-2-pyridin-2-ylpropyl]spiro[cyclohexane-4,1'-indene]-1-carboxylate
CID 164583192
1-(3-chloroanilino)-2'-(3-phenoxypropyl)spiro[cyclohexane-4,1'-indene]-1-carboxylic acid
CID 164581898
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 1-(3-chloroanilino)-2'-[(2S)-2-(thieno[3,2-b]pyridin-7-yloxymethyl)hept-3-ynyl]spiro[cyclohexane-4,1'-indene]-1-carboxylate
CID 164582773
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)-7-[(2R)-3-[(4-methoxyphenyl)methoxy]-2-methylpropyl]spiro[2,3-dihydrocyclopenta[g][1,4]benzodioxine-6,4'-cyclohexane]-1'-carboxylate
CID 164582731

Frequently Asked Questions

What is the IUPAC name of methyl 1-(3-chloroanilino)-2'-(3-hydroxy-2-methylbutyl)spiro[cyclohexane-4,1'-indene]-1-carboxylate?
The IUPAC name of methyl 1-(3-chloroanilino)-2'-(3-hydroxy-2-methylbutyl)spiro[cyclohexane-4,1'-indene]-1-carboxylate (CID 164582217) is methyl 1-(3-chloroanilino)-2'-(3-hydroxy-2-methylbutyl)spiro[cyclohexane-4,1'-indene]-1-carboxylate.
What is the SMILES notation for methyl 1-(3-chloroanilino)-2'-(3-hydroxy-2-methylbutyl)spiro[cyclohexane-4,1'-indene]-1-carboxylate?
The canonical SMILES for methyl 1-(3-chloroanilino)-2'-(3-hydroxy-2-methylbutyl)spiro[cyclohexane-4,1'-indene]-1-carboxylate is COC(=O)C1(Nc2cccc(Cl)c2)CCC2(CC1)C(CC(C)C(C)O)=Cc1ccccc12.
What is the InChIKey of methyl 1-(3-chloroanilino)-2'-(3-hydroxy-2-methylbutyl)spiro[cyclohexane-4,1'-indene]-1-carboxylate?
The InChIKey is HALSHGQEDHYTOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32ClNO3/c1-18(19(2)30)15-21-16-20-7-4-5-10-24(20)26(21)11-13-27(14-12-26,25(31)32-3)29-23-9-6-8-22(28)17-23/h4-10,16-19,29-30H,11-15H2,1-3H3.
What are the key properties of methyl 1-(3-chloroanilino)-2'-(3-hydroxy-2-methylbutyl)spiro[cyclohexane-4,1'-indene]-1-carboxylate?
methyl 1-(3-chloroanilino)-2'-(3-hydroxy-2-methylbutyl)spiro[cyclohexane-4,1'-indene]-1-carboxylate has a molecular weight of 454.01 g/mol, XLogP of 5.98, 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'-(3-hydroxy-2-methylbutyl)spiro[cyclohexane-4,1'-indene]-1-carboxylate is sourced from PubChem (CID 164582217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).