methyl 1'-[2-(4-chlorophenyl)acetyl]-2-oxospiro[1H-indole-3,4'-piperidine]-5-carboxylate

C22H21ClN2O4 — CID 163399263

IUPACmethyl 1'-[2-(4-chlorophenyl)acetyl]-2-oxospiro[1H-indole-3,4'-piperidine]-5-carboxylate
SMILESCOC(=O)c1ccc2c(c1)C1(CCN(C(=O)Cc3ccc(Cl)cc3)CC1)C(=O)N2
InChIInChI=1S/C22H21ClN2O4/c1-29-20(27)15-4-7-18-17(13-15)22(21(28)24-18)8-10-25(11-9-22)19(26)12-14-2-5-16(23)6-3-14/h2-7,13H,8-12H2,1H3,(H,24,28)
InChIKeySBVQHXMNNCSKDH-UHFFFAOYSA-N
MW412.87 g/mol
LogP3.18
Rot. Bonds3

About methyl 1'-[2-(4-chlorophenyl)acetyl]-2-oxospiro[1H-indole-3,4'-piperidine]-5-carboxylate

methyl 1'-[2-(4-chlorophenyl)acetyl]-2-oxospiro[1H-indole-3,4'-piperidine]-5-carboxylate (PubChem CID 163399263) has the molecular formula C22H21ClN2O4 and a molecular weight of 412.87 g/mol. Its IUPAC name is methyl 1'-[2-(4-chlorophenyl)acetyl]-2-oxospiro[1H-indole-3,4'-piperidine]-5-carboxylate.

Molecular Properties

Compound Namemethyl 1'-[2-(4-chlorophenyl)acetyl]-2-oxospiro[1H-indole-3,4'-piperidine]-5-carboxylate
PubChem CID163399263
Molecular FormulaC22H21ClN2O4
Molecular Weight412.87 g/mol
Exact Mass412.12
IUPAC Namemethyl 1'-[2-(4-chlorophenyl)acetyl]-2-oxospiro[1H-indole-3,4'-piperidine]-5-carboxylate
SMILESCOC(=O)c1ccc2c(c1)C1(CCN(C(=O)Cc3ccc(Cl)cc3)CC1)C(=O)N2
InChIInChI=1S/C22H21ClN2O4/c1-29-20(27)15-4-7-18-17(13-15)22(21(28)24-18)8-10-25(11-9-22)19(26)12-14-2-5-16(23)6-3-14/h2-7,13H,8-12H2,1H3,(H,24,28)
InChIKeySBVQHXMNNCSKDH-UHFFFAOYSA-N
XLogP3.18
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.87
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 1'-[2-(4-chlorophenyl)acetyl]-2-oxospiro[1H-indole-3,4'-piperidine]-5-carboxylate?
The IUPAC name of methyl 1'-[2-(4-chlorophenyl)acetyl]-2-oxospiro[1H-indole-3,4'-piperidine]-5-carboxylate (CID 163399263) is methyl 1'-[2-(4-chlorophenyl)acetyl]-2-oxospiro[1H-indole-3,4'-piperidine]-5-carboxylate.
What is the SMILES notation for methyl 1'-[2-(4-chlorophenyl)acetyl]-2-oxospiro[1H-indole-3,4'-piperidine]-5-carboxylate?
The canonical SMILES for methyl 1'-[2-(4-chlorophenyl)acetyl]-2-oxospiro[1H-indole-3,4'-piperidine]-5-carboxylate is COC(=O)c1ccc2c(c1)C1(CCN(C(=O)Cc3ccc(Cl)cc3)CC1)C(=O)N2.
What is the InChIKey of methyl 1'-[2-(4-chlorophenyl)acetyl]-2-oxospiro[1H-indole-3,4'-piperidine]-5-carboxylate?
The InChIKey is SBVQHXMNNCSKDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClN2O4/c1-29-20(27)15-4-7-18-17(13-15)22(21(28)24-18)8-10-25(11-9-22)19(26)12-14-2-5-16(23)6-3-14/h2-7,13H,8-12H2,1H3,(H,24,28).
What are the key properties of methyl 1'-[2-(4-chlorophenyl)acetyl]-2-oxospiro[1H-indole-3,4'-piperidine]-5-carboxylate?
methyl 1'-[2-(4-chlorophenyl)acetyl]-2-oxospiro[1H-indole-3,4'-piperidine]-5-carboxylate has a molecular weight of 412.87 g/mol, XLogP of 3.18, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1'-[2-(4-chlorophenyl)acetyl]-2-oxospiro[1H-indole-3,4'-piperidine]-5-carboxylate is sourced from PubChem (CID 163399263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).