N-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-N,3-dimethyl-5-[(E)-2-(pyridin-3-ylmethylamino)ethenyl]-1,2-oxazole-4-sulfonamide

C23H25N5O4S — CID 5307124

IUPACN-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-N,3-dimethyl-5-[(E)-2-(pyridin-3-ylmethylamino)ethenyl]-1,2-oxazole-4-sulfonamide
SMILESCc1noc(/C=C/NCc2cccnc2)c1S(=O)(=O)N(C)CC(=O)N1CCc2ccccc21
InChIInChI=1S/C23H25N5O4S/c1-17-23(21(32-26-17)9-12-25-15-18-6-5-11-24-14-18)33(30,31)27(2)16-22(29)28-13-10-19-7-3-4-8-20(19)28/h3-9,11-12,14,25H,10,13,15-16H2,1-2H3/b12-9+
InChIKeyNOWLNUHYGRHDPU-FMIVXFBMSA-N
MW467.55 g/mol
LogP2.35
Rot. Bonds8

About N-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-N,3-dimethyl-5-[(E)-2-(pyridin-3-ylmethylamino)ethenyl]-1,2-oxazole-4-sulfonamide

N-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-N,3-dimethyl-5-[(E)-2-(pyridin-3-ylmethylamino)ethenyl]-1,2-oxazole-4-sulfonamide (PubChem CID 5307124) has the molecular formula C23H25N5O4S and a molecular weight of 467.55 g/mol. Its IUPAC name is N-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-N,3-dimethyl-5-[(E)-2-(pyridin-3-ylmethylamino)ethenyl]-1,2-oxazole-4-sulfonamide.

Molecular Properties

Compound NameN-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-N,3-dimethyl-5-[(E)-2-(pyridin-3-ylmethylamino)ethenyl]-1,2-oxazole-4-sulfonamide
PubChem CID5307124
Molecular FormulaC23H25N5O4S
Molecular Weight467.55 g/mol
Exact Mass467.16
IUPAC NameN-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-N,3-dimethyl-5-[(E)-2-(pyridin-3-ylmethylamino)ethenyl]-1,2-oxazole-4-sulfonamide
SMILESCc1noc(/C=C/NCc2cccnc2)c1S(=O)(=O)N(C)CC(=O)N1CCc2ccccc21
InChIInChI=1S/C23H25N5O4S/c1-17-23(21(32-26-17)9-12-25-15-18-6-5-11-24-14-18)33(30,31)27(2)16-22(29)28-13-10-19-7-3-4-8-20(19)28/h3-9,11-12,14,25H,10,13,15-16H2,1-2H3/b12-9+
InChIKeyNOWLNUHYGRHDPU-FMIVXFBMSA-N
XLogP2.35
TPSA108.64 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.55
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-N,3-dimethyl-5-[(E)-2-(pyridin-3-ylmethylamino)ethenyl]-1,2-oxazole-4-sulfonamide?
The IUPAC name of N-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-N,3-dimethyl-5-[(E)-2-(pyridin-3-ylmethylamino)ethenyl]-1,2-oxazole-4-sulfonamide (CID 5307124) is N-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-N,3-dimethyl-5-[(E)-2-(pyridin-3-ylmethylamino)ethenyl]-1,2-oxazole-4-sulfonamide.
What is the SMILES notation for N-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-N,3-dimethyl-5-[(E)-2-(pyridin-3-ylmethylamino)ethenyl]-1,2-oxazole-4-sulfonamide?
The canonical SMILES for N-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-N,3-dimethyl-5-[(E)-2-(pyridin-3-ylmethylamino)ethenyl]-1,2-oxazole-4-sulfonamide is Cc1noc(/C=C/NCc2cccnc2)c1S(=O)(=O)N(C)CC(=O)N1CCc2ccccc21.
What is the InChIKey of N-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-N,3-dimethyl-5-[(E)-2-(pyridin-3-ylmethylamino)ethenyl]-1,2-oxazole-4-sulfonamide?
The InChIKey is NOWLNUHYGRHDPU-FMIVXFBMSA-N. The full InChI is InChI=1S/C23H25N5O4S/c1-17-23(21(32-26-17)9-12-25-15-18-6-5-11-24-14-18)33(30,31)27(2)16-22(29)28-13-10-19-7-3-4-8-20(19)28/h3-9,11-12,14,25H,10,13,15-16H2,1-2H3/b12-9+.
What are the key properties of N-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-N,3-dimethyl-5-[(E)-2-(pyridin-3-ylmethylamino)ethenyl]-1,2-oxazole-4-sulfonamide?
N-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-N,3-dimethyl-5-[(E)-2-(pyridin-3-ylmethylamino)ethenyl]-1,2-oxazole-4-sulfonamide has a molecular weight of 467.55 g/mol, XLogP of 2.35, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-N,3-dimethyl-5-[(E)-2-(pyridin-3-ylmethylamino)ethenyl]-1,2-oxazole-4-sulfonamide is sourced from PubChem (CID 5307124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).