(2S,4R)-1-[5-chloro-3-(2-methoxyphenyl)-1-[4-methoxy-2-(trifluoromethoxy)phenyl]sulfonyl-2-oxoindol-3-yl]-4-fluoro-N,1-dimethylpyrrolidin-1-ium-2-carboxamide

C30H29ClF4N3O7S+ — CID 87396770

IUPAC(2S,4R)-1-[5-chloro-3-(2-methoxyphenyl)-1-[4-methoxy-2-(trifluoromethoxy)phenyl]sulfonyl-2-oxoindol-3-yl]-4-fluoro-N,1-dimethylpyrrolidin-1-ium-2-carboxamide
SMILESCNC(=O)[C@@H]1C[C@@H](F)C[N+]1(C)C1(c2ccccc2OC)C(=O)N(S(=O)(=O)c2ccc(OC)cc2OC(F)(F)F)c2ccc(Cl)cc21
InChIInChI=1S/C30H28ClF4N3O7S/c1-36-27(39)23-14-18(32)16-38(23,2)29(20-7-5-6-8-24(20)44-4)21-13-17(31)9-11-22(21)37(28(29)40)46(41,42)26-12-10-19(43-3)15-25(26)45-30(33,34)35/h5-13,15,18,23H,14,16H2,1-4H3/p+1/t18-,23+,29?,38?/m1/s1
InChIKeyUPALTDQVXMRESB-LCLSKQIGSA-O
MW687.09 g/mol
LogP4.54
Rot. Bonds8

About (2S,4R)-1-[5-chloro-3-(2-methoxyphenyl)-1-[4-methoxy-2-(trifluoromethoxy)phenyl]sulfonyl-2-oxoindol-3-yl]-4-fluoro-N,1-dimethylpyrrolidin-1-ium-2-carboxamide

(2S,4R)-1-[5-chloro-3-(2-methoxyphenyl)-1-[4-methoxy-2-(trifluoromethoxy)phenyl]sulfonyl-2-oxoindol-3-yl]-4-fluoro-N,1-dimethylpyrrolidin-1-ium-2-carboxamide (PubChem CID 87396770) has the molecular formula C30H29ClF4N3O7S+ and a molecular weight of 687.09 g/mol. Its IUPAC name is (2S,4R)-1-[5-chloro-3-(2-methoxyphenyl)-1-[4-methoxy-2-(trifluoromethoxy)phenyl]sulfonyl-2-oxoindol-3-yl]-4-fluoro-N,1-dimethylpyrrolidin-1-ium-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-1-[5-chloro-3-(2-methoxyphenyl)-1-[4-methoxy-2-(trifluoromethoxy)phenyl]sulfonyl-2-oxoindol-3-yl]-4-fluoro-N,1-dimethylpyrrolidin-1-ium-2-carboxamide
PubChem CID87396770
Molecular FormulaC30H29ClF4N3O7S+
Molecular Weight687.09 g/mol
Exact Mass686.13
IUPAC Name(2S,4R)-1-[5-chloro-3-(2-methoxyphenyl)-1-[4-methoxy-2-(trifluoromethoxy)phenyl]sulfonyl-2-oxoindol-3-yl]-4-fluoro-N,1-dimethylpyrrolidin-1-ium-2-carboxamide
SMILESCNC(=O)[C@@H]1C[C@@H](F)C[N+]1(C)C1(c2ccccc2OC)C(=O)N(S(=O)(=O)c2ccc(OC)cc2OC(F)(F)F)c2ccc(Cl)cc21
InChIInChI=1S/C30H28ClF4N3O7S/c1-36-27(39)23-14-18(32)16-38(23,2)29(20-7-5-6-8-24(20)44-4)21-13-17(31)9-11-22(21)37(28(29)40)46(41,42)26-12-10-19(43-3)15-25(26)45-30(33,34)35/h5-13,15,18,23H,14,16H2,1-4H3/p+1/t18-,23+,29?,38?/m1/s1
InChIKeyUPALTDQVXMRESB-LCLSKQIGSA-O
XLogP4.54
TPSA111.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500687.09
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[5-chloro-3-(2-methoxyphenyl)-1-[4-methoxy-2-(trifluoromethoxy)phenyl]sulfonyl-2-oxoindol-3-yl]-4-fluoro-N,1-dimethylpyrrolidin-1-ium-2-carboxamide?
The IUPAC name of (2S,4R)-1-[5-chloro-3-(2-methoxyphenyl)-1-[4-methoxy-2-(trifluoromethoxy)phenyl]sulfonyl-2-oxoindol-3-yl]-4-fluoro-N,1-dimethylpyrrolidin-1-ium-2-carboxamide (CID 87396770) is (2S,4R)-1-[5-chloro-3-(2-methoxyphenyl)-1-[4-methoxy-2-(trifluoromethoxy)phenyl]sulfonyl-2-oxoindol-3-yl]-4-fluoro-N,1-dimethylpyrrolidin-1-ium-2-carboxamide.
What is the SMILES notation for (2S,4R)-1-[5-chloro-3-(2-methoxyphenyl)-1-[4-methoxy-2-(trifluoromethoxy)phenyl]sulfonyl-2-oxoindol-3-yl]-4-fluoro-N,1-dimethylpyrrolidin-1-ium-2-carboxamide?
The canonical SMILES for (2S,4R)-1-[5-chloro-3-(2-methoxyphenyl)-1-[4-methoxy-2-(trifluoromethoxy)phenyl]sulfonyl-2-oxoindol-3-yl]-4-fluoro-N,1-dimethylpyrrolidin-1-ium-2-carboxamide is CNC(=O)[C@@H]1C[C@@H](F)C[N+]1(C)C1(c2ccccc2OC)C(=O)N(S(=O)(=O)c2ccc(OC)cc2OC(F)(F)F)c2ccc(Cl)cc21.
What is the InChIKey of (2S,4R)-1-[5-chloro-3-(2-methoxyphenyl)-1-[4-methoxy-2-(trifluoromethoxy)phenyl]sulfonyl-2-oxoindol-3-yl]-4-fluoro-N,1-dimethylpyrrolidin-1-ium-2-carboxamide?
The InChIKey is UPALTDQVXMRESB-LCLSKQIGSA-O. The full InChI is InChI=1S/C30H28ClF4N3O7S/c1-36-27(39)23-14-18(32)16-38(23,2)29(20-7-5-6-8-24(20)44-4)21-13-17(31)9-11-22(21)37(28(29)40)46(41,42)26-12-10-19(43-3)15-25(26)45-30(33,34)35/h5-13,15,18,23H,14,16H2,1-4H3/p+1/t18-,23+,29?,38?/m1/s1.
What are the key properties of (2S,4R)-1-[5-chloro-3-(2-methoxyphenyl)-1-[4-methoxy-2-(trifluoromethoxy)phenyl]sulfonyl-2-oxoindol-3-yl]-4-fluoro-N,1-dimethylpyrrolidin-1-ium-2-carboxamide?
(2S,4R)-1-[5-chloro-3-(2-methoxyphenyl)-1-[4-methoxy-2-(trifluoromethoxy)phenyl]sulfonyl-2-oxoindol-3-yl]-4-fluoro-N,1-dimethylpyrrolidin-1-ium-2-carboxamide has a molecular weight of 687.09 g/mol, XLogP of 4.54, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-[5-chloro-3-(2-methoxyphenyl)-1-[4-methoxy-2-(trifluoromethoxy)phenyl]sulfonyl-2-oxoindol-3-yl]-4-fluoro-N,1-dimethylpyrrolidin-1-ium-2-carboxamide is sourced from PubChem (CID 87396770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).