3-(5-methyl-1H-indol-2-yl)-N-[2-oxo-2-[(2S)-2-(trifluoromethyl)morpholin-4-yl]ethyl]-4-pyrrolidin-1-ylbenzenesulfonamide

C26H29F3N4O4S — CID 168941161

IUPAC3-(5-methyl-1H-indol-2-yl)-N-[2-oxo-2-[(2S)-2-(trifluoromethyl)morpholin-4-yl]ethyl]-4-pyrrolidin-1-ylbenzenesulfonamide
SMILESCc1ccc2[nH]c(-c3cc(S(=O)(=O)NCC(=O)N4CCO[C@H](C(F)(F)F)C4)ccc3N3CCCC3)cc2c1
InChIInChI=1S/C26H29F3N4O4S/c1-17-4-6-21-18(12-17)13-22(31-21)20-14-19(5-7-23(20)32-8-2-3-9-32)38(35,36)30-15-25(34)33-10-11-37-24(16-33)26(27,28)29/h4-7,12-14,24,30-31H,2-3,8-11,15-16H2,1H3/t24-/m0/s1
InChIKeyMYWPIRJHLAGEAH-DEOSSOPVSA-N
MW550.60 g/mol
LogP3.81
Rot. Bonds6

About 3-(5-methyl-1H-indol-2-yl)-N-[2-oxo-2-[(2S)-2-(trifluoromethyl)morpholin-4-yl]ethyl]-4-pyrrolidin-1-ylbenzenesulfonamide

3-(5-methyl-1H-indol-2-yl)-N-[2-oxo-2-[(2S)-2-(trifluoromethyl)morpholin-4-yl]ethyl]-4-pyrrolidin-1-ylbenzenesulfonamide (PubChem CID 168941161) has the molecular formula C26H29F3N4O4S and a molecular weight of 550.60 g/mol. Its IUPAC name is 3-(5-methyl-1H-indol-2-yl)-N-[2-oxo-2-[(2S)-2-(trifluoromethyl)morpholin-4-yl]ethyl]-4-pyrrolidin-1-ylbenzenesulfonamide.

Molecular Properties

Compound Name3-(5-methyl-1H-indol-2-yl)-N-[2-oxo-2-[(2S)-2-(trifluoromethyl)morpholin-4-yl]ethyl]-4-pyrrolidin-1-ylbenzenesulfonamide
PubChem CID168941161
Molecular FormulaC26H29F3N4O4S
Molecular Weight550.60 g/mol
Exact Mass550.19
IUPAC Name3-(5-methyl-1H-indol-2-yl)-N-[2-oxo-2-[(2S)-2-(trifluoromethyl)morpholin-4-yl]ethyl]-4-pyrrolidin-1-ylbenzenesulfonamide
SMILESCc1ccc2[nH]c(-c3cc(S(=O)(=O)NCC(=O)N4CCO[C@H](C(F)(F)F)C4)ccc3N3CCCC3)cc2c1
InChIInChI=1S/C26H29F3N4O4S/c1-17-4-6-21-18(12-17)13-22(31-21)20-14-19(5-7-23(20)32-8-2-3-9-32)38(35,36)30-15-25(34)33-10-11-37-24(16-33)26(27,28)29/h4-7,12-14,24,30-31H,2-3,8-11,15-16H2,1H3/t24-/m0/s1
InChIKeyMYWPIRJHLAGEAH-DEOSSOPVSA-N
XLogP3.81
TPSA94.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.60
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(5-methyl-1H-indol-2-yl)-N-[2-oxo-2-[(2S)-2-(trifluoromethyl)morpholin-4-yl]ethyl]-4-pyrrolidin-1-ylbenzenesulfonamide?
The IUPAC name of 3-(5-methyl-1H-indol-2-yl)-N-[2-oxo-2-[(2S)-2-(trifluoromethyl)morpholin-4-yl]ethyl]-4-pyrrolidin-1-ylbenzenesulfonamide (CID 168941161) is 3-(5-methyl-1H-indol-2-yl)-N-[2-oxo-2-[(2S)-2-(trifluoromethyl)morpholin-4-yl]ethyl]-4-pyrrolidin-1-ylbenzenesulfonamide.
What is the SMILES notation for 3-(5-methyl-1H-indol-2-yl)-N-[2-oxo-2-[(2S)-2-(trifluoromethyl)morpholin-4-yl]ethyl]-4-pyrrolidin-1-ylbenzenesulfonamide?
The canonical SMILES for 3-(5-methyl-1H-indol-2-yl)-N-[2-oxo-2-[(2S)-2-(trifluoromethyl)morpholin-4-yl]ethyl]-4-pyrrolidin-1-ylbenzenesulfonamide is Cc1ccc2[nH]c(-c3cc(S(=O)(=O)NCC(=O)N4CCO[C@H](C(F)(F)F)C4)ccc3N3CCCC3)cc2c1.
What is the InChIKey of 3-(5-methyl-1H-indol-2-yl)-N-[2-oxo-2-[(2S)-2-(trifluoromethyl)morpholin-4-yl]ethyl]-4-pyrrolidin-1-ylbenzenesulfonamide?
The InChIKey is MYWPIRJHLAGEAH-DEOSSOPVSA-N. The full InChI is InChI=1S/C26H29F3N4O4S/c1-17-4-6-21-18(12-17)13-22(31-21)20-14-19(5-7-23(20)32-8-2-3-9-32)38(35,36)30-15-25(34)33-10-11-37-24(16-33)26(27,28)29/h4-7,12-14,24,30-31H,2-3,8-11,15-16H2,1H3/t24-/m0/s1.
What are the key properties of 3-(5-methyl-1H-indol-2-yl)-N-[2-oxo-2-[(2S)-2-(trifluoromethyl)morpholin-4-yl]ethyl]-4-pyrrolidin-1-ylbenzenesulfonamide?
3-(5-methyl-1H-indol-2-yl)-N-[2-oxo-2-[(2S)-2-(trifluoromethyl)morpholin-4-yl]ethyl]-4-pyrrolidin-1-ylbenzenesulfonamide has a molecular weight of 550.60 g/mol, XLogP of 3.81, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-methyl-1H-indol-2-yl)-N-[2-oxo-2-[(2S)-2-(trifluoromethyl)morpholin-4-yl]ethyl]-4-pyrrolidin-1-ylbenzenesulfonamide is sourced from PubChem (CID 168941161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).