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

C39H32Cl4N6O8 — CID 175778229

IUPAC1'-(3,5-dichloropyridine-2-carbonyl)-2-oxospiro[1H-indole-3,4'-piperidine]-5-carboxylic acid;methyl 1'-(3,5-dichloropyridine-2-carbonyl)-2-oxospiro[1H-indole-3,4'-piperidine]-5-carboxylate
SMILESCOC(=O)c1ccc2c(c1)C1(CCN(C(=O)c3ncc(Cl)cc3Cl)CC1)C(=O)N2.O=C(O)c1ccc2c(c1)C1(CCN(C(=O)c3ncc(Cl)cc3Cl)CC1)C(=O)N2
InChIInChI=1S/C20H17Cl2N3O4.C19H15Cl2N3O4/c1-29-18(27)11-2-3-15-13(8-11)20(19(28)24-15)4-6-25(7-5-20)17(26)16-14(22)9-12(21)10-23-16;20-11-8-13(21)15(22-9-11)16(25)24-5-3-19(4-6-24)12-7-10(17(26)27)1-2-14(12)23-18(19)28/h2-3,8-10H,4-7H2,1H3,(H,24,28);1-2,7-9H,3-6H2,(H,23,28)(H,26,27)
InChIKeyXTFDSQKNGGDFMJ-UHFFFAOYSA-N
MW854.53 g/mol
LogP6.51
Rot. Bonds4

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

1'-(3,5-dichloropyridine-2-carbonyl)-2-oxospiro[1H-indole-3,4'-piperidine]-5-carboxylic acid;methyl 1'-(3,5-dichloropyridine-2-carbonyl)-2-oxospiro[1H-indole-3,4'-piperidine]-5-carboxylate (PubChem CID 175778229) has the molecular formula C39H32Cl4N6O8 and a molecular weight of 854.53 g/mol. Its IUPAC name is 1'-(3,5-dichloropyridine-2-carbonyl)-2-oxospiro[1H-indole-3,4'-piperidine]-5-carboxylic acid;methyl 1'-(3,5-dichloropyridine-2-carbonyl)-2-oxospiro[1H-indole-3,4'-piperidine]-5-carboxylate.

Molecular Properties

Compound Name1'-(3,5-dichloropyridine-2-carbonyl)-2-oxospiro[1H-indole-3,4'-piperidine]-5-carboxylic acid;methyl 1'-(3,5-dichloropyridine-2-carbonyl)-2-oxospiro[1H-indole-3,4'-piperidine]-5-carboxylate
PubChem CID175778229
Molecular FormulaC39H32Cl4N6O8
Molecular Weight854.53 g/mol
Exact Mass852.10
IUPAC Name1'-(3,5-dichloropyridine-2-carbonyl)-2-oxospiro[1H-indole-3,4'-piperidine]-5-carboxylic acid;methyl 1'-(3,5-dichloropyridine-2-carbonyl)-2-oxospiro[1H-indole-3,4'-piperidine]-5-carboxylate
SMILESCOC(=O)c1ccc2c(c1)C1(CCN(C(=O)c3ncc(Cl)cc3Cl)CC1)C(=O)N2.O=C(O)c1ccc2c(c1)C1(CCN(C(=O)c3ncc(Cl)cc3Cl)CC1)C(=O)N2
InChIInChI=1S/C20H17Cl2N3O4.C19H15Cl2N3O4/c1-29-18(27)11-2-3-15-13(8-11)20(19(28)24-15)4-6-25(7-5-20)17(26)16-14(22)9-12(21)10-23-16;20-11-8-13(21)15(22-9-11)16(25)24-5-3-19(4-6-24)12-7-10(17(26)27)1-2-14(12)23-18(19)28/h2-3,8-10H,4-7H2,1H3,(H,24,28);1-2,7-9H,3-6H2,(H,23,28)(H,26,27)
InChIKeyXTFDSQKNGGDFMJ-UHFFFAOYSA-N
XLogP6.51
TPSA188.20 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500854.53
LogP ≤ 56.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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

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Frequently Asked Questions

What is the IUPAC name of 1'-(3,5-dichloropyridine-2-carbonyl)-2-oxospiro[1H-indole-3,4'-piperidine]-5-carboxylic acid;methyl 1'-(3,5-dichloropyridine-2-carbonyl)-2-oxospiro[1H-indole-3,4'-piperidine]-5-carboxylate?
The IUPAC name of 1'-(3,5-dichloropyridine-2-carbonyl)-2-oxospiro[1H-indole-3,4'-piperidine]-5-carboxylic acid;methyl 1'-(3,5-dichloropyridine-2-carbonyl)-2-oxospiro[1H-indole-3,4'-piperidine]-5-carboxylate (CID 175778229) is 1'-(3,5-dichloropyridine-2-carbonyl)-2-oxospiro[1H-indole-3,4'-piperidine]-5-carboxylic acid;methyl 1'-(3,5-dichloropyridine-2-carbonyl)-2-oxospiro[1H-indole-3,4'-piperidine]-5-carboxylate.
What is the SMILES notation for 1'-(3,5-dichloropyridine-2-carbonyl)-2-oxospiro[1H-indole-3,4'-piperidine]-5-carboxylic acid;methyl 1'-(3,5-dichloropyridine-2-carbonyl)-2-oxospiro[1H-indole-3,4'-piperidine]-5-carboxylate?
The canonical SMILES for 1'-(3,5-dichloropyridine-2-carbonyl)-2-oxospiro[1H-indole-3,4'-piperidine]-5-carboxylic acid;methyl 1'-(3,5-dichloropyridine-2-carbonyl)-2-oxospiro[1H-indole-3,4'-piperidine]-5-carboxylate is COC(=O)c1ccc2c(c1)C1(CCN(C(=O)c3ncc(Cl)cc3Cl)CC1)C(=O)N2.O=C(O)c1ccc2c(c1)C1(CCN(C(=O)c3ncc(Cl)cc3Cl)CC1)C(=O)N2.
What is the InChIKey of 1'-(3,5-dichloropyridine-2-carbonyl)-2-oxospiro[1H-indole-3,4'-piperidine]-5-carboxylic acid;methyl 1'-(3,5-dichloropyridine-2-carbonyl)-2-oxospiro[1H-indole-3,4'-piperidine]-5-carboxylate?
The InChIKey is XTFDSQKNGGDFMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17Cl2N3O4.C19H15Cl2N3O4/c1-29-18(27)11-2-3-15-13(8-11)20(19(28)24-15)4-6-25(7-5-20)17(26)16-14(22)9-12(21)10-23-16;20-11-8-13(21)15(22-9-11)16(25)24-5-3-19(4-6-24)12-7-10(17(26)27)1-2-14(12)23-18(19)28/h2-3,8-10H,4-7H2,1H3,(H,24,28);1-2,7-9H,3-6H2,(H,23,28)(H,26,27).
What are the key properties of 1'-(3,5-dichloropyridine-2-carbonyl)-2-oxospiro[1H-indole-3,4'-piperidine]-5-carboxylic acid;methyl 1'-(3,5-dichloropyridine-2-carbonyl)-2-oxospiro[1H-indole-3,4'-piperidine]-5-carboxylate?
1'-(3,5-dichloropyridine-2-carbonyl)-2-oxospiro[1H-indole-3,4'-piperidine]-5-carboxylic acid;methyl 1'-(3,5-dichloropyridine-2-carbonyl)-2-oxospiro[1H-indole-3,4'-piperidine]-5-carboxylate has a molecular weight of 854.53 g/mol, XLogP of 6.51, 4 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-(3,5-dichloropyridine-2-carbonyl)-2-oxospiro[1H-indole-3,4'-piperidine]-5-carboxylic acid;methyl 1'-(3,5-dichloropyridine-2-carbonyl)-2-oxospiro[1H-indole-3,4'-piperidine]-5-carboxylate is sourced from PubChem (CID 175778229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).