3-[5-[[ethyl(methyl)amino]methyl]-2-methoxyphenyl]-1-(4-methoxyphenyl)sulfonyl-3-[(2S)-2-(1,3-oxazol-2-yl)pyrrolidin-1-yl]-2-oxoindole-5-carbonitrile

C34H35N5O6S — CID 67443854

IUPAC3-[5-[[ethyl(methyl)amino]methyl]-2-methoxyphenyl]-1-(4-methoxyphenyl)sulfonyl-3-[(2S)-2-(1,3-oxazol-2-yl)pyrrolidin-1-yl]-2-oxoindole-5-carbonitrile
SMILESCCN(C)Cc1ccc(OC)c(C2(N3CCC[C@H]3c3ncco3)C(=O)N(S(=O)(=O)c3ccc(OC)cc3)c3ccc(C#N)cc32)c1
InChIInChI=1S/C34H35N5O6S/c1-5-37(2)22-24-9-15-31(44-4)28(20-24)34(38-17-6-7-30(38)32-36-16-18-45-32)27-19-23(21-35)8-14-29(27)39(33(34)40)46(41,42)26-12-10-25(43-3)11-13-26/h8-16,18-20,30H,5-7,17,22H2,1-4H3/t30-,34?/m0/s1
InChIKeyJBZFTDLHXAHMJG-LUWJBUJKSA-N
MW641.75 g/mol
LogP4.83
Rot. Bonds10

About 3-[5-[[ethyl(methyl)amino]methyl]-2-methoxyphenyl]-1-(4-methoxyphenyl)sulfonyl-3-[(2S)-2-(1,3-oxazol-2-yl)pyrrolidin-1-yl]-2-oxoindole-5-carbonitrile

3-[5-[[ethyl(methyl)amino]methyl]-2-methoxyphenyl]-1-(4-methoxyphenyl)sulfonyl-3-[(2S)-2-(1,3-oxazol-2-yl)pyrrolidin-1-yl]-2-oxoindole-5-carbonitrile (PubChem CID 67443854) has the molecular formula C34H35N5O6S and a molecular weight of 641.75 g/mol. Its IUPAC name is 3-[5-[[ethyl(methyl)amino]methyl]-2-methoxyphenyl]-1-(4-methoxyphenyl)sulfonyl-3-[(2S)-2-(1,3-oxazol-2-yl)pyrrolidin-1-yl]-2-oxoindole-5-carbonitrile.

Molecular Properties

Compound Name3-[5-[[ethyl(methyl)amino]methyl]-2-methoxyphenyl]-1-(4-methoxyphenyl)sulfonyl-3-[(2S)-2-(1,3-oxazol-2-yl)pyrrolidin-1-yl]-2-oxoindole-5-carbonitrile
PubChem CID67443854
Molecular FormulaC34H35N5O6S
Molecular Weight641.75 g/mol
Exact Mass641.23
IUPAC Name3-[5-[[ethyl(methyl)amino]methyl]-2-methoxyphenyl]-1-(4-methoxyphenyl)sulfonyl-3-[(2S)-2-(1,3-oxazol-2-yl)pyrrolidin-1-yl]-2-oxoindole-5-carbonitrile
SMILESCCN(C)Cc1ccc(OC)c(C2(N3CCC[C@H]3c3ncco3)C(=O)N(S(=O)(=O)c3ccc(OC)cc3)c3ccc(C#N)cc32)c1
InChIInChI=1S/C34H35N5O6S/c1-5-37(2)22-24-9-15-31(44-4)28(20-24)34(38-17-6-7-30(38)32-36-16-18-45-32)27-19-23(21-35)8-14-29(27)39(33(34)40)46(41,42)26-12-10-25(43-3)11-13-26/h8-16,18-20,30H,5-7,17,22H2,1-4H3/t30-,34?/m0/s1
InChIKeyJBZFTDLHXAHMJG-LUWJBUJKSA-N
XLogP4.83
TPSA129.21 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500641.75
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 3-[5-[[ethyl(methyl)amino]methyl]-2-methoxyphenyl]-1-(4-methoxyphenyl)sulfonyl-3-[(2S)-2-(1,3-oxazol-2-yl)pyrrolidin-1-yl]-2-oxoindole-5-carbonitrile?
The IUPAC name of 3-[5-[[ethyl(methyl)amino]methyl]-2-methoxyphenyl]-1-(4-methoxyphenyl)sulfonyl-3-[(2S)-2-(1,3-oxazol-2-yl)pyrrolidin-1-yl]-2-oxoindole-5-carbonitrile (CID 67443854) is 3-[5-[[ethyl(methyl)amino]methyl]-2-methoxyphenyl]-1-(4-methoxyphenyl)sulfonyl-3-[(2S)-2-(1,3-oxazol-2-yl)pyrrolidin-1-yl]-2-oxoindole-5-carbonitrile.
What is the SMILES notation for 3-[5-[[ethyl(methyl)amino]methyl]-2-methoxyphenyl]-1-(4-methoxyphenyl)sulfonyl-3-[(2S)-2-(1,3-oxazol-2-yl)pyrrolidin-1-yl]-2-oxoindole-5-carbonitrile?
The canonical SMILES for 3-[5-[[ethyl(methyl)amino]methyl]-2-methoxyphenyl]-1-(4-methoxyphenyl)sulfonyl-3-[(2S)-2-(1,3-oxazol-2-yl)pyrrolidin-1-yl]-2-oxoindole-5-carbonitrile is CCN(C)Cc1ccc(OC)c(C2(N3CCC[C@H]3c3ncco3)C(=O)N(S(=O)(=O)c3ccc(OC)cc3)c3ccc(C#N)cc32)c1.
What is the InChIKey of 3-[5-[[ethyl(methyl)amino]methyl]-2-methoxyphenyl]-1-(4-methoxyphenyl)sulfonyl-3-[(2S)-2-(1,3-oxazol-2-yl)pyrrolidin-1-yl]-2-oxoindole-5-carbonitrile?
The InChIKey is JBZFTDLHXAHMJG-LUWJBUJKSA-N. The full InChI is InChI=1S/C34H35N5O6S/c1-5-37(2)22-24-9-15-31(44-4)28(20-24)34(38-17-6-7-30(38)32-36-16-18-45-32)27-19-23(21-35)8-14-29(27)39(33(34)40)46(41,42)26-12-10-25(43-3)11-13-26/h8-16,18-20,30H,5-7,17,22H2,1-4H3/t30-,34?/m0/s1.
What are the key properties of 3-[5-[[ethyl(methyl)amino]methyl]-2-methoxyphenyl]-1-(4-methoxyphenyl)sulfonyl-3-[(2S)-2-(1,3-oxazol-2-yl)pyrrolidin-1-yl]-2-oxoindole-5-carbonitrile?
3-[5-[[ethyl(methyl)amino]methyl]-2-methoxyphenyl]-1-(4-methoxyphenyl)sulfonyl-3-[(2S)-2-(1,3-oxazol-2-yl)pyrrolidin-1-yl]-2-oxoindole-5-carbonitrile has a molecular weight of 641.75 g/mol, XLogP of 4.83, 10 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[[ethyl(methyl)amino]methyl]-2-methoxyphenyl]-1-(4-methoxyphenyl)sulfonyl-3-[(2S)-2-(1,3-oxazol-2-yl)pyrrolidin-1-yl]-2-oxoindole-5-carbonitrile is sourced from PubChem (CID 67443854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).