methyl 2'-bromo-1-(3-chloroanilino)-6'-methoxy-5'-methylspiro[cyclohexane-4,1'-indene]-1-carboxylate

C24H25BrClNO3 — CID 164583400

IUPACmethyl 2'-bromo-1-(3-chloroanilino)-6'-methoxy-5'-methylspiro[cyclohexane-4,1'-indene]-1-carboxylate
SMILESCOC(=O)C1(Nc2cccc(Cl)c2)CCC2(CC1)C(Br)=Cc1cc(C)c(OC)cc12
InChIInChI=1S/C24H25BrClNO3/c1-15-11-16-12-21(25)23(19(16)14-20(15)29-2)7-9-24(10-8-23,22(28)30-3)27-18-6-4-5-17(26)13-18/h4-6,11-14,27H,7-10H2,1-3H3
InChIKeyXGPWXZHQZZSVFF-UHFFFAOYSA-N
MW490.83 g/mol
LogP6.24
Rot. Bonds4

About methyl 2'-bromo-1-(3-chloroanilino)-6'-methoxy-5'-methylspiro[cyclohexane-4,1'-indene]-1-carboxylate

methyl 2'-bromo-1-(3-chloroanilino)-6'-methoxy-5'-methylspiro[cyclohexane-4,1'-indene]-1-carboxylate (PubChem CID 164583400) has the molecular formula C24H25BrClNO3 and a molecular weight of 490.83 g/mol. Its IUPAC name is methyl 2'-bromo-1-(3-chloroanilino)-6'-methoxy-5'-methylspiro[cyclohexane-4,1'-indene]-1-carboxylate.

Molecular Properties

Compound Namemethyl 2'-bromo-1-(3-chloroanilino)-6'-methoxy-5'-methylspiro[cyclohexane-4,1'-indene]-1-carboxylate
PubChem CID164583400
Molecular FormulaC24H25BrClNO3
Molecular Weight490.83 g/mol
Exact Mass489.07
IUPAC Namemethyl 2'-bromo-1-(3-chloroanilino)-6'-methoxy-5'-methylspiro[cyclohexane-4,1'-indene]-1-carboxylate
SMILESCOC(=O)C1(Nc2cccc(Cl)c2)CCC2(CC1)C(Br)=Cc1cc(C)c(OC)cc12
InChIInChI=1S/C24H25BrClNO3/c1-15-11-16-12-21(25)23(19(16)14-20(15)29-2)7-9-24(10-8-23,22(28)30-3)27-18-6-4-5-17(26)13-18/h4-6,11-14,27H,7-10H2,1-3H3
InChIKeyXGPWXZHQZZSVFF-UHFFFAOYSA-N
XLogP6.24
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.83
LogP ≤ 56.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl 2'-bromo-1-(3-chloroanilino)-6'-methoxy-5'-methylspiro[cyclohexane-4,1'-indene]-1-carboxylate with MolForge

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Related Compounds

methyl 1-(3-chloroanilino)-2'-[(2R)-3-hydroxy-2-methylpropyl]-5'-methylspiro[cyclohexane-4,1'-indene]-1-carboxylate
CID 175770100
2'-bromo-1-(3-chloroanilino)-5'-fluorospiro[cyclohexane-4,1'-indene]-1-carboxylic acid
CID 164583191
2'-bromo-1-(3-chloroanilino)-6'-[(1S)-1-hydroxyethyl]spiro[cyclohexane-4,1'-indene]-1-carboxylic acid
CID 175770083
methyl 1-(3-chloroanilino)-2'-(3-hydroxyphenyl)spiro[cyclohexane-4,1'-indene]-1-carboxylate
CID 164582326
methyl 1-(3-chloroanilino)-2'-(3-hydroxy-2-methylbutyl)spiro[cyclohexane-4,1'-indene]-1-carboxylate
CID 164582217
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)-4-ethylcyclohexane-1-carboxylate
CID 63524804
2'-bromo-1-(3-chloroanilino)-5'-methoxyspiro[cyclohexane-4,1'-indene]-1-carbonitrile
CID 164583581
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)-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'-[(2R)-3-hydroxy-2-methylpropyl]-6'-phenylmethoxyspiro[cyclohexane-4,1'-indene]-1-carboxylate
CID 164583086

Frequently Asked Questions

What is the IUPAC name of methyl 2'-bromo-1-(3-chloroanilino)-6'-methoxy-5'-methylspiro[cyclohexane-4,1'-indene]-1-carboxylate?
The IUPAC name of methyl 2'-bromo-1-(3-chloroanilino)-6'-methoxy-5'-methylspiro[cyclohexane-4,1'-indene]-1-carboxylate (CID 164583400) is methyl 2'-bromo-1-(3-chloroanilino)-6'-methoxy-5'-methylspiro[cyclohexane-4,1'-indene]-1-carboxylate.
What is the SMILES notation for methyl 2'-bromo-1-(3-chloroanilino)-6'-methoxy-5'-methylspiro[cyclohexane-4,1'-indene]-1-carboxylate?
The canonical SMILES for methyl 2'-bromo-1-(3-chloroanilino)-6'-methoxy-5'-methylspiro[cyclohexane-4,1'-indene]-1-carboxylate is COC(=O)C1(Nc2cccc(Cl)c2)CCC2(CC1)C(Br)=Cc1cc(C)c(OC)cc12.
What is the InChIKey of methyl 2'-bromo-1-(3-chloroanilino)-6'-methoxy-5'-methylspiro[cyclohexane-4,1'-indene]-1-carboxylate?
The InChIKey is XGPWXZHQZZSVFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25BrClNO3/c1-15-11-16-12-21(25)23(19(16)14-20(15)29-2)7-9-24(10-8-23,22(28)30-3)27-18-6-4-5-17(26)13-18/h4-6,11-14,27H,7-10H2,1-3H3.
What are the key properties of methyl 2'-bromo-1-(3-chloroanilino)-6'-methoxy-5'-methylspiro[cyclohexane-4,1'-indene]-1-carboxylate?
methyl 2'-bromo-1-(3-chloroanilino)-6'-methoxy-5'-methylspiro[cyclohexane-4,1'-indene]-1-carboxylate has a molecular weight of 490.83 g/mol, XLogP of 6.24, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2'-bromo-1-(3-chloroanilino)-6'-methoxy-5'-methylspiro[cyclohexane-4,1'-indene]-1-carboxylate is sourced from PubChem (CID 164583400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).