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

C39H36Cl4N6O6 — CID 175778249

IUPAC1'-[(3,5-dichloro-2-pyridinyl)methyl]-2-oxospiro[1H-indole-3,4'-piperidine]-5-carboxylic acid;methyl 1'-[(3,5-dichloro-2-pyridinyl)methyl]-2-oxospiro[1H-indole-3,4'-piperidine]-5-carboxylate
SMILESCOC(=O)c1ccc2c(c1)C1(CCN(Cc3ncc(Cl)cc3Cl)CC1)C(=O)N2.O=C(O)c1ccc2c(c1)C1(CCN(Cc3ncc(Cl)cc3Cl)CC1)C(=O)N2
InChIInChI=1S/C20H19Cl2N3O3.C19H17Cl2N3O3/c1-28-18(26)12-2-3-16-14(8-12)20(19(27)24-16)4-6-25(7-5-20)11-17-15(22)9-13(21)10-23-17;20-12-8-14(21)16(22-9-12)10-24-5-3-19(4-6-24)13-7-11(17(25)26)1-2-15(13)23-18(19)27/h2-3,8-10H,4-7,11H2,1H3,(H,24,27);1-2,7-9H,3-6,10H2,(H,23,27)(H,25,26)
InChIKeyCUAGHDPJWPJFPA-UHFFFAOYSA-N
MW826.56 g/mol
LogP7.23
Rot. Bonds6

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

1'-[(3,5-dichloro-2-pyridinyl)methyl]-2-oxospiro[1H-indole-3,4'-piperidine]-5-carboxylic acid;methyl 1'-[(3,5-dichloro-2-pyridinyl)methyl]-2-oxospiro[1H-indole-3,4'-piperidine]-5-carboxylate (PubChem CID 175778249) has the molecular formula C39H36Cl4N6O6 and a molecular weight of 826.56 g/mol. Its IUPAC name is 1'-[(3,5-dichloro-2-pyridinyl)methyl]-2-oxospiro[1H-indole-3,4'-piperidine]-5-carboxylic acid;methyl 1'-[(3,5-dichloro-2-pyridinyl)methyl]-2-oxospiro[1H-indole-3,4'-piperidine]-5-carboxylate.

Molecular Properties

Compound Name1'-[(3,5-dichloro-2-pyridinyl)methyl]-2-oxospiro[1H-indole-3,4'-piperidine]-5-carboxylic acid;methyl 1'-[(3,5-dichloro-2-pyridinyl)methyl]-2-oxospiro[1H-indole-3,4'-piperidine]-5-carboxylate
PubChem CID175778249
Molecular FormulaC39H36Cl4N6O6
Molecular Weight826.56 g/mol
Exact Mass824.15
IUPAC Name1'-[(3,5-dichloro-2-pyridinyl)methyl]-2-oxospiro[1H-indole-3,4'-piperidine]-5-carboxylic acid;methyl 1'-[(3,5-dichloro-2-pyridinyl)methyl]-2-oxospiro[1H-indole-3,4'-piperidine]-5-carboxylate
SMILESCOC(=O)c1ccc2c(c1)C1(CCN(Cc3ncc(Cl)cc3Cl)CC1)C(=O)N2.O=C(O)c1ccc2c(c1)C1(CCN(Cc3ncc(Cl)cc3Cl)CC1)C(=O)N2
InChIInChI=1S/C20H19Cl2N3O3.C19H17Cl2N3O3/c1-28-18(26)12-2-3-16-14(8-12)20(19(27)24-16)4-6-25(7-5-20)11-17-15(22)9-13(21)10-23-17;20-12-8-14(21)16(22-9-12)10-24-5-3-19(4-6-24)13-7-11(17(25)26)1-2-15(13)23-18(19)27/h2-3,8-10H,4-7,11H2,1H3,(H,24,27);1-2,7-9H,3-6,10H2,(H,23,27)(H,25,26)
InChIKeyCUAGHDPJWPJFPA-UHFFFAOYSA-N
XLogP7.23
TPSA154.06 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500826.56
LogP ≤ 57.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 1'-[(3,5-dichloro-2-pyridinyl)methyl]-2-oxospiro[1H-indole-3,4'-piperidine]-5-carboxylic acid;methyl 1'-[(3,5-dichloro-2-pyridinyl)methyl]-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-dichloro-2-pyridinyl)methyl]-2-oxospiro[1H-indole-3,4'-piperidine]-5-carboxylic acid;methyl 1'-[(3,5-dichloro-2-pyridinyl)methyl]-2-oxospiro[1H-indole-3,4'-piperidine]-5-carboxylate?
The IUPAC name of 1'-[(3,5-dichloro-2-pyridinyl)methyl]-2-oxospiro[1H-indole-3,4'-piperidine]-5-carboxylic acid;methyl 1'-[(3,5-dichloro-2-pyridinyl)methyl]-2-oxospiro[1H-indole-3,4'-piperidine]-5-carboxylate (CID 175778249) is 1'-[(3,5-dichloro-2-pyridinyl)methyl]-2-oxospiro[1H-indole-3,4'-piperidine]-5-carboxylic acid;methyl 1'-[(3,5-dichloro-2-pyridinyl)methyl]-2-oxospiro[1H-indole-3,4'-piperidine]-5-carboxylate.
What is the SMILES notation for 1'-[(3,5-dichloro-2-pyridinyl)methyl]-2-oxospiro[1H-indole-3,4'-piperidine]-5-carboxylic acid;methyl 1'-[(3,5-dichloro-2-pyridinyl)methyl]-2-oxospiro[1H-indole-3,4'-piperidine]-5-carboxylate?
The canonical SMILES for 1'-[(3,5-dichloro-2-pyridinyl)methyl]-2-oxospiro[1H-indole-3,4'-piperidine]-5-carboxylic acid;methyl 1'-[(3,5-dichloro-2-pyridinyl)methyl]-2-oxospiro[1H-indole-3,4'-piperidine]-5-carboxylate is COC(=O)c1ccc2c(c1)C1(CCN(Cc3ncc(Cl)cc3Cl)CC1)C(=O)N2.O=C(O)c1ccc2c(c1)C1(CCN(Cc3ncc(Cl)cc3Cl)CC1)C(=O)N2.
What is the InChIKey of 1'-[(3,5-dichloro-2-pyridinyl)methyl]-2-oxospiro[1H-indole-3,4'-piperidine]-5-carboxylic acid;methyl 1'-[(3,5-dichloro-2-pyridinyl)methyl]-2-oxospiro[1H-indole-3,4'-piperidine]-5-carboxylate?
The InChIKey is CUAGHDPJWPJFPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19Cl2N3O3.C19H17Cl2N3O3/c1-28-18(26)12-2-3-16-14(8-12)20(19(27)24-16)4-6-25(7-5-20)11-17-15(22)9-13(21)10-23-17;20-12-8-14(21)16(22-9-12)10-24-5-3-19(4-6-24)13-7-11(17(25)26)1-2-15(13)23-18(19)27/h2-3,8-10H,4-7,11H2,1H3,(H,24,27);1-2,7-9H,3-6,10H2,(H,23,27)(H,25,26).
What are the key properties of 1'-[(3,5-dichloro-2-pyridinyl)methyl]-2-oxospiro[1H-indole-3,4'-piperidine]-5-carboxylic acid;methyl 1'-[(3,5-dichloro-2-pyridinyl)methyl]-2-oxospiro[1H-indole-3,4'-piperidine]-5-carboxylate?
1'-[(3,5-dichloro-2-pyridinyl)methyl]-2-oxospiro[1H-indole-3,4'-piperidine]-5-carboxylic acid;methyl 1'-[(3,5-dichloro-2-pyridinyl)methyl]-2-oxospiro[1H-indole-3,4'-piperidine]-5-carboxylate has a molecular weight of 826.56 g/mol, XLogP of 7.23, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-[(3,5-dichloro-2-pyridinyl)methyl]-2-oxospiro[1H-indole-3,4'-piperidine]-5-carboxylic acid;methyl 1'-[(3,5-dichloro-2-pyridinyl)methyl]-2-oxospiro[1H-indole-3,4'-piperidine]-5-carboxylate is sourced from PubChem (CID 175778249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).