ethyl (2S)-1'-methyl-1-(4-methylphenyl)sulfonyl-2'-oxo-5-phenylspiro[3H-pyrrole-2,3'-indole]-4-carboxylate

C28H26N2O5S — CID 139124357

IUPACethyl (2S)-1'-methyl-1-(4-methylphenyl)sulfonyl-2'-oxo-5-phenylspiro[3H-pyrrole-2,3'-indole]-4-carboxylate
SMILESCCOC(=O)C1=C(c2ccccc2)N(S(=O)(=O)c2ccc(C)cc2)[C@]2(C1)C(=O)N(C)c1ccccc12
InChIInChI=1S/C28H26N2O5S/c1-4-35-26(31)22-18-28(23-12-8-9-13-24(23)29(3)27(28)32)30(25(22)20-10-6-5-7-11-20)36(33,34)21-16-14-19(2)15-17-21/h5-17H,4,18H2,1-3H3/t28-/m0/s1
InChIKeyCQMIGMCIKYRRGS-NDEPHWFRSA-N
MW502.59 g/mol
LogP4.24
Rot. Bonds5

About ethyl (2S)-1'-methyl-1-(4-methylphenyl)sulfonyl-2'-oxo-5-phenylspiro[3H-pyrrole-2,3'-indole]-4-carboxylate

ethyl (2S)-1'-methyl-1-(4-methylphenyl)sulfonyl-2'-oxo-5-phenylspiro[3H-pyrrole-2,3'-indole]-4-carboxylate (PubChem CID 139124357) has the molecular formula C28H26N2O5S and a molecular weight of 502.59 g/mol. Its IUPAC name is ethyl (2S)-1'-methyl-1-(4-methylphenyl)sulfonyl-2'-oxo-5-phenylspiro[3H-pyrrole-2,3'-indole]-4-carboxylate.

Molecular Properties

Compound Nameethyl (2S)-1'-methyl-1-(4-methylphenyl)sulfonyl-2'-oxo-5-phenylspiro[3H-pyrrole-2,3'-indole]-4-carboxylate
PubChem CID139124357
Molecular FormulaC28H26N2O5S
Molecular Weight502.59 g/mol
Exact Mass502.16
IUPAC Nameethyl (2S)-1'-methyl-1-(4-methylphenyl)sulfonyl-2'-oxo-5-phenylspiro[3H-pyrrole-2,3'-indole]-4-carboxylate
SMILESCCOC(=O)C1=C(c2ccccc2)N(S(=O)(=O)c2ccc(C)cc2)[C@]2(C1)C(=O)N(C)c1ccccc12
InChIInChI=1S/C28H26N2O5S/c1-4-35-26(31)22-18-28(23-12-8-9-13-24(23)29(3)27(28)32)30(25(22)20-10-6-5-7-11-20)36(33,34)21-16-14-19(2)15-17-21/h5-17H,4,18H2,1-3H3/t28-/m0/s1
InChIKeyCQMIGMCIKYRRGS-NDEPHWFRSA-N
XLogP4.24
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.59
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

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ethyl (2'S,3S)-1-methyl-2-oxospiro[indole-3,3'-oxirane]-2'-carboxylate
CID 102223024
ethyl 3-fluoro-1-methyl-2-oxoindole-3-carboxylate
CID 135043371
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CID 139050695
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CID 54016895
ethyl 1-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]-4-phenyl-3,6-dihydro-2H-pyridine-5-carboxylate
CID 71574271
ethyl 2-(benzenesulfonyl)-3-(1,3-dimethyl-2-oxoindol-3-yl)-2-methylpropanoate
CID 175471699
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CID 135068479
ethyl 3,4a,9-trimethyl-1-(4-methylphenyl)sulfonyl-4,9a-dihydropyridazino[3,4-b]indole-4-carboxylate
CID 13045906
1-methyl-1'-[2-(4-methylphenoxy)acetyl]spiro[indole-3,4'-piperidine]-2-one
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Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-1'-methyl-1-(4-methylphenyl)sulfonyl-2'-oxo-5-phenylspiro[3H-pyrrole-2,3'-indole]-4-carboxylate?
The IUPAC name of ethyl (2S)-1'-methyl-1-(4-methylphenyl)sulfonyl-2'-oxo-5-phenylspiro[3H-pyrrole-2,3'-indole]-4-carboxylate (CID 139124357) is ethyl (2S)-1'-methyl-1-(4-methylphenyl)sulfonyl-2'-oxo-5-phenylspiro[3H-pyrrole-2,3'-indole]-4-carboxylate.
What is the SMILES notation for ethyl (2S)-1'-methyl-1-(4-methylphenyl)sulfonyl-2'-oxo-5-phenylspiro[3H-pyrrole-2,3'-indole]-4-carboxylate?
The canonical SMILES for ethyl (2S)-1'-methyl-1-(4-methylphenyl)sulfonyl-2'-oxo-5-phenylspiro[3H-pyrrole-2,3'-indole]-4-carboxylate is CCOC(=O)C1=C(c2ccccc2)N(S(=O)(=O)c2ccc(C)cc2)[C@]2(C1)C(=O)N(C)c1ccccc12.
What is the InChIKey of ethyl (2S)-1'-methyl-1-(4-methylphenyl)sulfonyl-2'-oxo-5-phenylspiro[3H-pyrrole-2,3'-indole]-4-carboxylate?
The InChIKey is CQMIGMCIKYRRGS-NDEPHWFRSA-N. The full InChI is InChI=1S/C28H26N2O5S/c1-4-35-26(31)22-18-28(23-12-8-9-13-24(23)29(3)27(28)32)30(25(22)20-10-6-5-7-11-20)36(33,34)21-16-14-19(2)15-17-21/h5-17H,4,18H2,1-3H3/t28-/m0/s1.
What are the key properties of ethyl (2S)-1'-methyl-1-(4-methylphenyl)sulfonyl-2'-oxo-5-phenylspiro[3H-pyrrole-2,3'-indole]-4-carboxylate?
ethyl (2S)-1'-methyl-1-(4-methylphenyl)sulfonyl-2'-oxo-5-phenylspiro[3H-pyrrole-2,3'-indole]-4-carboxylate has a molecular weight of 502.59 g/mol, XLogP of 4.24, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-1'-methyl-1-(4-methylphenyl)sulfonyl-2'-oxo-5-phenylspiro[3H-pyrrole-2,3'-indole]-4-carboxylate is sourced from PubChem (CID 139124357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).