5-chloro-3-[5-[(dimethylamino)methyl]-2-fluorophenyl]-1-(4-methoxyphenyl)sulfonyl-3-[(2S)-2-(1,3-oxazol-2-yl)pyrrolidin-1-yl]indol-2-one

C31H30ClFN4O5S — CID 67442328

IUPAC5-chloro-3-[5-[(dimethylamino)methyl]-2-fluorophenyl]-1-(4-methoxyphenyl)sulfonyl-3-[(2S)-2-(1,3-oxazol-2-yl)pyrrolidin-1-yl]indol-2-one
SMILESCOc1ccc(S(=O)(=O)N2C(=O)C(c3cc(CN(C)C)ccc3F)(N3CCC[C@H]3c3ncco3)c3cc(Cl)ccc32)cc1
InChIInChI=1S/C31H30ClFN4O5S/c1-35(2)19-20-6-12-26(33)24(17-20)31(36-15-4-5-28(36)29-34-14-16-42-29)25-18-21(32)7-13-27(25)37(30(31)38)43(39,40)23-10-8-22(41-3)9-11-23/h6-14,16-18,28H,4-5,15,19H2,1-3H3/t28-,31?/m0/s1
InChIKeyDENNRPYHNWYHGS-NPHAVVRNSA-N
MW625.12 g/mol
LogP5.35
Rot. Bonds8

About 5-chloro-3-[5-[(dimethylamino)methyl]-2-fluorophenyl]-1-(4-methoxyphenyl)sulfonyl-3-[(2S)-2-(1,3-oxazol-2-yl)pyrrolidin-1-yl]indol-2-one

5-chloro-3-[5-[(dimethylamino)methyl]-2-fluorophenyl]-1-(4-methoxyphenyl)sulfonyl-3-[(2S)-2-(1,3-oxazol-2-yl)pyrrolidin-1-yl]indol-2-one (PubChem CID 67442328) has the molecular formula C31H30ClFN4O5S and a molecular weight of 625.12 g/mol. Its IUPAC name is 5-chloro-3-[5-[(dimethylamino)methyl]-2-fluorophenyl]-1-(4-methoxyphenyl)sulfonyl-3-[(2S)-2-(1,3-oxazol-2-yl)pyrrolidin-1-yl]indol-2-one.

Molecular Properties

Compound Name5-chloro-3-[5-[(dimethylamino)methyl]-2-fluorophenyl]-1-(4-methoxyphenyl)sulfonyl-3-[(2S)-2-(1,3-oxazol-2-yl)pyrrolidin-1-yl]indol-2-one
PubChem CID67442328
Molecular FormulaC31H30ClFN4O5S
Molecular Weight625.12 g/mol
Exact Mass624.16
IUPAC Name5-chloro-3-[5-[(dimethylamino)methyl]-2-fluorophenyl]-1-(4-methoxyphenyl)sulfonyl-3-[(2S)-2-(1,3-oxazol-2-yl)pyrrolidin-1-yl]indol-2-one
SMILESCOc1ccc(S(=O)(=O)N2C(=O)C(c3cc(CN(C)C)ccc3F)(N3CCC[C@H]3c3ncco3)c3cc(Cl)ccc32)cc1
InChIInChI=1S/C31H30ClFN4O5S/c1-35(2)19-20-6-12-26(33)24(17-20)31(36-15-4-5-28(36)29-34-14-16-42-29)25-18-21(32)7-13-27(25)37(30(31)38)43(39,40)23-10-8-22(41-3)9-11-23/h6-14,16-18,28H,4-5,15,19H2,1-3H3/t28-,31?/m0/s1
InChIKeyDENNRPYHNWYHGS-NPHAVVRNSA-N
XLogP5.35
TPSA96.19 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500625.12
LogP ≤ 55.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-3-[5-[(dimethylamino)methyl]-2-fluorophenyl]-1-(4-methoxyphenyl)sulfonyl-3-[(2S)-2-(1,3-oxazol-2-yl)pyrrolidin-1-yl]indol-2-one?
The IUPAC name of 5-chloro-3-[5-[(dimethylamino)methyl]-2-fluorophenyl]-1-(4-methoxyphenyl)sulfonyl-3-[(2S)-2-(1,3-oxazol-2-yl)pyrrolidin-1-yl]indol-2-one (CID 67442328) is 5-chloro-3-[5-[(dimethylamino)methyl]-2-fluorophenyl]-1-(4-methoxyphenyl)sulfonyl-3-[(2S)-2-(1,3-oxazol-2-yl)pyrrolidin-1-yl]indol-2-one.
What is the SMILES notation for 5-chloro-3-[5-[(dimethylamino)methyl]-2-fluorophenyl]-1-(4-methoxyphenyl)sulfonyl-3-[(2S)-2-(1,3-oxazol-2-yl)pyrrolidin-1-yl]indol-2-one?
The canonical SMILES for 5-chloro-3-[5-[(dimethylamino)methyl]-2-fluorophenyl]-1-(4-methoxyphenyl)sulfonyl-3-[(2S)-2-(1,3-oxazol-2-yl)pyrrolidin-1-yl]indol-2-one is COc1ccc(S(=O)(=O)N2C(=O)C(c3cc(CN(C)C)ccc3F)(N3CCC[C@H]3c3ncco3)c3cc(Cl)ccc32)cc1.
What is the InChIKey of 5-chloro-3-[5-[(dimethylamino)methyl]-2-fluorophenyl]-1-(4-methoxyphenyl)sulfonyl-3-[(2S)-2-(1,3-oxazol-2-yl)pyrrolidin-1-yl]indol-2-one?
The InChIKey is DENNRPYHNWYHGS-NPHAVVRNSA-N. The full InChI is InChI=1S/C31H30ClFN4O5S/c1-35(2)19-20-6-12-26(33)24(17-20)31(36-15-4-5-28(36)29-34-14-16-42-29)25-18-21(32)7-13-27(25)37(30(31)38)43(39,40)23-10-8-22(41-3)9-11-23/h6-14,16-18,28H,4-5,15,19H2,1-3H3/t28-,31?/m0/s1.
What are the key properties of 5-chloro-3-[5-[(dimethylamino)methyl]-2-fluorophenyl]-1-(4-methoxyphenyl)sulfonyl-3-[(2S)-2-(1,3-oxazol-2-yl)pyrrolidin-1-yl]indol-2-one?
5-chloro-3-[5-[(dimethylamino)methyl]-2-fluorophenyl]-1-(4-methoxyphenyl)sulfonyl-3-[(2S)-2-(1,3-oxazol-2-yl)pyrrolidin-1-yl]indol-2-one has a molecular weight of 625.12 g/mol, XLogP of 5.35, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-3-[5-[(dimethylamino)methyl]-2-fluorophenyl]-1-(4-methoxyphenyl)sulfonyl-3-[(2S)-2-(1,3-oxazol-2-yl)pyrrolidin-1-yl]indol-2-one is sourced from PubChem (CID 67442328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).