1'-(2,4-dichlorobenzoyl)-2-oxospiro[1H-indole-3,4'-piperidine]-5-carboxylic acid;methyl 1'-(2,4-dichlorobenzoyl)-2-oxospiro[1H-indole-3,4'-piperidine]-5-carboxylate

C41H34Cl4N4O8 — CID 175778215

IUPAC1'-(2,4-dichlorobenzoyl)-2-oxospiro[1H-indole-3,4'-piperidine]-5-carboxylic acid;methyl 1'-(2,4-dichlorobenzoyl)-2-oxospiro[1H-indole-3,4'-piperidine]-5-carboxylate
SMILESCOC(=O)c1ccc2c(c1)C1(CCN(C(=O)c3ccc(Cl)cc3Cl)CC1)C(=O)N2.O=C(O)c1ccc2c(c1)C1(CCN(C(=O)c3ccc(Cl)cc3Cl)CC1)C(=O)N2
InChIInChI=1S/C21H18Cl2N2O4.C20H16Cl2N2O4/c1-29-19(27)12-2-5-17-15(10-12)21(20(28)24-17)6-8-25(9-7-21)18(26)14-4-3-13(22)11-16(14)23;21-12-2-3-13(15(22)10-12)17(25)24-7-5-20(6-8-24)14-9-11(18(26)27)1-4-16(14)23-19(20)28/h2-5,10-11H,6-9H2,1H3,(H,24,28);1-4,9-10H,5-8H2,(H,23,28)(H,26,27)
InChIKeyYJUGBFVQARIELX-UHFFFAOYSA-N
MW852.56 g/mol
LogP7.72
Rot. Bonds4

About 1'-(2,4-dichlorobenzoyl)-2-oxospiro[1H-indole-3,4'-piperidine]-5-carboxylic acid;methyl 1'-(2,4-dichlorobenzoyl)-2-oxospiro[1H-indole-3,4'-piperidine]-5-carboxylate

1'-(2,4-dichlorobenzoyl)-2-oxospiro[1H-indole-3,4'-piperidine]-5-carboxylic acid;methyl 1'-(2,4-dichlorobenzoyl)-2-oxospiro[1H-indole-3,4'-piperidine]-5-carboxylate (PubChem CID 175778215) has the molecular formula C41H34Cl4N4O8 and a molecular weight of 852.56 g/mol. Its IUPAC name is 1'-(2,4-dichlorobenzoyl)-2-oxospiro[1H-indole-3,4'-piperidine]-5-carboxylic acid;methyl 1'-(2,4-dichlorobenzoyl)-2-oxospiro[1H-indole-3,4'-piperidine]-5-carboxylate.

Molecular Properties

Compound Name1'-(2,4-dichlorobenzoyl)-2-oxospiro[1H-indole-3,4'-piperidine]-5-carboxylic acid;methyl 1'-(2,4-dichlorobenzoyl)-2-oxospiro[1H-indole-3,4'-piperidine]-5-carboxylate
PubChem CID175778215
Molecular FormulaC41H34Cl4N4O8
Molecular Weight852.56 g/mol
Exact Mass850.11
IUPAC Name1'-(2,4-dichlorobenzoyl)-2-oxospiro[1H-indole-3,4'-piperidine]-5-carboxylic acid;methyl 1'-(2,4-dichlorobenzoyl)-2-oxospiro[1H-indole-3,4'-piperidine]-5-carboxylate
SMILESCOC(=O)c1ccc2c(c1)C1(CCN(C(=O)c3ccc(Cl)cc3Cl)CC1)C(=O)N2.O=C(O)c1ccc2c(c1)C1(CCN(C(=O)c3ccc(Cl)cc3Cl)CC1)C(=O)N2
InChIInChI=1S/C21H18Cl2N2O4.C20H16Cl2N2O4/c1-29-19(27)12-2-5-17-15(10-12)21(20(28)24-17)6-8-25(9-7-21)18(26)14-4-3-13(22)11-16(14)23;21-12-2-3-13(15(22)10-12)17(25)24-7-5-20(6-8-24)14-9-11(18(26)27)1-4-16(14)23-19(20)28/h2-5,10-11H,6-9H2,1H3,(H,24,28);1-4,9-10H,5-8H2,(H,23,28)(H,26,27)
InChIKeyYJUGBFVQARIELX-UHFFFAOYSA-N
XLogP7.72
TPSA162.42 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500852.56
LogP ≤ 57.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 1'-(2,4-dichlorobenzoyl)-2-oxospiro[1H-indole-3,4'-piperidine]-5-carboxylic acid;methyl 1'-(2,4-dichlorobenzoyl)-2-oxospiro[1H-indole-3,4'-piperidine]-5-carboxylate with MolForge

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Related Compounds

methyl 1'-[2-(4-chlorophenyl)acetyl]-2-oxospiro[1H-indole-3,4'-piperidine]-5-carboxylate
CID 163399263
1'-(2-methylpropanoyl)-2-oxospiro[1H-indole-3,4'-piperidine]-5-carboxylic acid
CID 163399289
1'-(4-chlorobenzoyl)spiro[1H-indole-3,4'-piperidine]-2-one
CID 56892371
1-(2,4-dichlorobenzoyl)-4-hydroxypiperidine-4-carboxylic acid
CID 119251616
4'-(3-chloro-4-fluorophenoxy)-2-oxospiro[1H-indole-3,1'-cyclohexane]-5-carboxylic acid
CID 155337908
1'-(3-chlorobenzoyl)-5-methoxyspiro[1H-indole-3,3'-pyrrolidine]-2-one
CID 53177037
1'-[2-[4-(azetidine-1-carbonyl)-3-fluorophenoxy]ethyl]-5-chlorospiro[1H-indole-3,4'-piperidine]-2-one
CID 168997877
1'-(3,4-dichlorobenzoyl)-2-oxospiro[1H-indole-3,4'-piperidine]-5-carbonitrile
CID 67280064
1-(2,4-dichlorobenzoyl)piperidin-4-one
CID 24690626
(2,4-dichlorophenyl)-[4-(2-methoxyethyl)piperazin-1-yl]methanone
CID 52541764
4'-(4-chloro-3-fluorophenoxy)-2-oxospiro[1H-indole-3,1'-cyclohexane]-5-carboxylic acid
CID 155337920
N-[4-[(5-chloro-2-oxospiro[1H-indole-3,4'-piperidine]-1'-yl)methyl]phenyl]acetamide
CID 169138122

Frequently Asked Questions

What is the IUPAC name of 1'-(2,4-dichlorobenzoyl)-2-oxospiro[1H-indole-3,4'-piperidine]-5-carboxylic acid;methyl 1'-(2,4-dichlorobenzoyl)-2-oxospiro[1H-indole-3,4'-piperidine]-5-carboxylate?
The IUPAC name of 1'-(2,4-dichlorobenzoyl)-2-oxospiro[1H-indole-3,4'-piperidine]-5-carboxylic acid;methyl 1'-(2,4-dichlorobenzoyl)-2-oxospiro[1H-indole-3,4'-piperidine]-5-carboxylate (CID 175778215) is 1'-(2,4-dichlorobenzoyl)-2-oxospiro[1H-indole-3,4'-piperidine]-5-carboxylic acid;methyl 1'-(2,4-dichlorobenzoyl)-2-oxospiro[1H-indole-3,4'-piperidine]-5-carboxylate.
What is the SMILES notation for 1'-(2,4-dichlorobenzoyl)-2-oxospiro[1H-indole-3,4'-piperidine]-5-carboxylic acid;methyl 1'-(2,4-dichlorobenzoyl)-2-oxospiro[1H-indole-3,4'-piperidine]-5-carboxylate?
The canonical SMILES for 1'-(2,4-dichlorobenzoyl)-2-oxospiro[1H-indole-3,4'-piperidine]-5-carboxylic acid;methyl 1'-(2,4-dichlorobenzoyl)-2-oxospiro[1H-indole-3,4'-piperidine]-5-carboxylate is COC(=O)c1ccc2c(c1)C1(CCN(C(=O)c3ccc(Cl)cc3Cl)CC1)C(=O)N2.O=C(O)c1ccc2c(c1)C1(CCN(C(=O)c3ccc(Cl)cc3Cl)CC1)C(=O)N2.
What is the InChIKey of 1'-(2,4-dichlorobenzoyl)-2-oxospiro[1H-indole-3,4'-piperidine]-5-carboxylic acid;methyl 1'-(2,4-dichlorobenzoyl)-2-oxospiro[1H-indole-3,4'-piperidine]-5-carboxylate?
The InChIKey is YJUGBFVQARIELX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18Cl2N2O4.C20H16Cl2N2O4/c1-29-19(27)12-2-5-17-15(10-12)21(20(28)24-17)6-8-25(9-7-21)18(26)14-4-3-13(22)11-16(14)23;21-12-2-3-13(15(22)10-12)17(25)24-7-5-20(6-8-24)14-9-11(18(26)27)1-4-16(14)23-19(20)28/h2-5,10-11H,6-9H2,1H3,(H,24,28);1-4,9-10H,5-8H2,(H,23,28)(H,26,27).
What are the key properties of 1'-(2,4-dichlorobenzoyl)-2-oxospiro[1H-indole-3,4'-piperidine]-5-carboxylic acid;methyl 1'-(2,4-dichlorobenzoyl)-2-oxospiro[1H-indole-3,4'-piperidine]-5-carboxylate?
1'-(2,4-dichlorobenzoyl)-2-oxospiro[1H-indole-3,4'-piperidine]-5-carboxylic acid;methyl 1'-(2,4-dichlorobenzoyl)-2-oxospiro[1H-indole-3,4'-piperidine]-5-carboxylate has a molecular weight of 852.56 g/mol, XLogP of 7.72, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-(2,4-dichlorobenzoyl)-2-oxospiro[1H-indole-3,4'-piperidine]-5-carboxylic acid;methyl 1'-(2,4-dichlorobenzoyl)-2-oxospiro[1H-indole-3,4'-piperidine]-5-carboxylate is sourced from PubChem (CID 175778215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).