methyl 1-(3-chloroanilino)-2'-[(1S)-2-(hydroxymethyl)cyclopropyl]spiro[cyclohexane-4,1'-indene]-1-carboxylate

C26H28ClNO3 — CID 164583684

IUPACmethyl 1-(3-chloroanilino)-2'-[(1S)-2-(hydroxymethyl)cyclopropyl]spiro[cyclohexane-4,1'-indene]-1-carboxylate
SMILESCOC(=O)C1(Nc2cccc(Cl)c2)CCC2(CC1)C([C@H]1CC1CO)=Cc1ccccc12
InChIInChI=1S/C26H28ClNO3/c1-31-24(30)26(28-20-7-4-6-19(27)15-20)11-9-25(10-12-26)22-8-3-2-5-17(22)14-23(25)21-13-18(21)16-29/h2-8,14-15,18,21,28-29H,9-13,16H2,1H3/t18?,21-,25?,26?/m0/s1
InChIKeyHQVVSGMMBJDPDE-FAZIVQCPSA-N
MW437.97 g/mol
LogP5.20
Rot. Bonds5

About methyl 1-(3-chloroanilino)-2'-[(1S)-2-(hydroxymethyl)cyclopropyl]spiro[cyclohexane-4,1'-indene]-1-carboxylate

methyl 1-(3-chloroanilino)-2'-[(1S)-2-(hydroxymethyl)cyclopropyl]spiro[cyclohexane-4,1'-indene]-1-carboxylate (PubChem CID 164583684) has the molecular formula C26H28ClNO3 and a molecular weight of 437.97 g/mol. Its IUPAC name is methyl 1-(3-chloroanilino)-2'-[(1S)-2-(hydroxymethyl)cyclopropyl]spiro[cyclohexane-4,1'-indene]-1-carboxylate.

Molecular Properties

Compound Namemethyl 1-(3-chloroanilino)-2'-[(1S)-2-(hydroxymethyl)cyclopropyl]spiro[cyclohexane-4,1'-indene]-1-carboxylate
PubChem CID164583684
Molecular FormulaC26H28ClNO3
Molecular Weight437.97 g/mol
Exact Mass437.18
IUPAC Namemethyl 1-(3-chloroanilino)-2'-[(1S)-2-(hydroxymethyl)cyclopropyl]spiro[cyclohexane-4,1'-indene]-1-carboxylate
SMILESCOC(=O)C1(Nc2cccc(Cl)c2)CCC2(CC1)C([C@H]1CC1CO)=Cc1ccccc12
InChIInChI=1S/C26H28ClNO3/c1-31-24(30)26(28-20-7-4-6-19(27)15-20)11-9-25(10-12-26)22-8-3-2-5-17(22)14-23(25)21-13-18(21)16-29/h2-8,14-15,18,21,28-29H,9-13,16H2,1H3/t18?,21-,25?,26?/m0/s1
InChIKeyHQVVSGMMBJDPDE-FAZIVQCPSA-N
XLogP5.20
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.97
LogP ≤ 55.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze methyl 1-(3-chloroanilino)-2'-[(1S)-2-(hydroxymethyl)cyclopropyl]spiro[cyclohexane-4,1'-indene]-1-carboxylate with MolForge

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Related Compounds

methyl 1-(3-chloroanilino)-2'-(3-hydroxy-2-methylbutyl)spiro[cyclohexane-4,1'-indene]-1-carboxylate
CID 164582217
methyl 1-(3-chloroanilino)-2'-(3-hydroxyphenyl)spiro[cyclohexane-4,1'-indene]-1-carboxylate
CID 164582326
1-(3-chloroanilino)-2'-(3-phenylmethoxycyclobutyl)spiro[cyclohexane-4,1'-indene]-1-carboxylic acid
CID 164581879
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)-4-ethylcyclohexane-1-carboxylate
CID 63524804
methyl 1-(3-chloroanilino)-2'-[(2R)-3-hydroxy-2-methylpropyl]-5'-methylspiro[cyclohexane-4,1'-indene]-1-carboxylate
CID 175770100
1-(3-chloroanilino)-2'-(3-phenoxypropyl)spiro[cyclohexane-4,1'-indene]-1-carboxylic acid
CID 164581898
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)-4,4-dimethylcycloheptane-1-carboxylate
CID 65085708
methyl 1-(3-chloroanilino)-2'-[(2R)-3-hydroxy-2-methylpropyl]-6'-phenylmethoxyspiro[cyclohexane-4,1'-indene]-1-carboxylate
CID 164583086
methyl 2'-bromo-1-(3-chloroanilino)-6'-methoxy-5'-methylspiro[cyclohexane-4,1'-indene]-1-carboxylate
CID 164583400
methyl (2S)-1'-(3-chloroanilino)-2-[(2R)-3-hydroxy-2-phenylpropyl]spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylate
CID 175770141

Frequently Asked Questions

What is the IUPAC name of methyl 1-(3-chloroanilino)-2'-[(1S)-2-(hydroxymethyl)cyclopropyl]spiro[cyclohexane-4,1'-indene]-1-carboxylate?
The IUPAC name of methyl 1-(3-chloroanilino)-2'-[(1S)-2-(hydroxymethyl)cyclopropyl]spiro[cyclohexane-4,1'-indene]-1-carboxylate (CID 164583684) is methyl 1-(3-chloroanilino)-2'-[(1S)-2-(hydroxymethyl)cyclopropyl]spiro[cyclohexane-4,1'-indene]-1-carboxylate.
What is the SMILES notation for methyl 1-(3-chloroanilino)-2'-[(1S)-2-(hydroxymethyl)cyclopropyl]spiro[cyclohexane-4,1'-indene]-1-carboxylate?
The canonical SMILES for methyl 1-(3-chloroanilino)-2'-[(1S)-2-(hydroxymethyl)cyclopropyl]spiro[cyclohexane-4,1'-indene]-1-carboxylate is COC(=O)C1(Nc2cccc(Cl)c2)CCC2(CC1)C([C@H]1CC1CO)=Cc1ccccc12.
What is the InChIKey of methyl 1-(3-chloroanilino)-2'-[(1S)-2-(hydroxymethyl)cyclopropyl]spiro[cyclohexane-4,1'-indene]-1-carboxylate?
The InChIKey is HQVVSGMMBJDPDE-FAZIVQCPSA-N. The full InChI is InChI=1S/C26H28ClNO3/c1-31-24(30)26(28-20-7-4-6-19(27)15-20)11-9-25(10-12-26)22-8-3-2-5-17(22)14-23(25)21-13-18(21)16-29/h2-8,14-15,18,21,28-29H,9-13,16H2,1H3/t18?,21-,25?,26?/m0/s1.
What are the key properties of methyl 1-(3-chloroanilino)-2'-[(1S)-2-(hydroxymethyl)cyclopropyl]spiro[cyclohexane-4,1'-indene]-1-carboxylate?
methyl 1-(3-chloroanilino)-2'-[(1S)-2-(hydroxymethyl)cyclopropyl]spiro[cyclohexane-4,1'-indene]-1-carboxylate has a molecular weight of 437.97 g/mol, XLogP of 5.20, 5 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'-[(1S)-2-(hydroxymethyl)cyclopropyl]spiro[cyclohexane-4,1'-indene]-1-carboxylate is sourced from PubChem (CID 164583684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).