N-[1-[6-(6-fluoro-1H-indol-3-yl)-4-methylsulfonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-3-methoxy-1-oxobutan-2-yl]-2-(methylamino)propanamide

C24H34FN5O5S — CID 67407123

IUPACN-[1-[6-(6-fluoro-1H-indol-3-yl)-4-methylsulfonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-3-methoxy-1-oxobutan-2-yl]-2-(methylamino)propanamide
SMILESCNC(C)C(=O)NC(C(=O)N1CCC2C1C(c1c[nH]c3cc(F)ccc13)CN2S(C)(=O)=O)C(C)OC
InChIInChI=1S/C24H34FN5O5S/c1-13(26-3)23(31)28-21(14(2)35-4)24(32)29-9-8-20-22(29)18(12-30(20)36(5,33)34)17-11-27-19-10-15(25)6-7-16(17)19/h6-7,10-11,13-14,18,20-22,26-27H,8-9,12H2,1-5H3,(H,28,31)
InChIKeyGUXRETPOEXGXRG-UHFFFAOYSA-N
MW523.63 g/mol
LogP0.76
Rot. Bonds8

About N-[1-[6-(6-fluoro-1H-indol-3-yl)-4-methylsulfonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-3-methoxy-1-oxobutan-2-yl]-2-(methylamino)propanamide

N-[1-[6-(6-fluoro-1H-indol-3-yl)-4-methylsulfonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-3-methoxy-1-oxobutan-2-yl]-2-(methylamino)propanamide (PubChem CID 67407123) has the molecular formula C24H34FN5O5S and a molecular weight of 523.63 g/mol. Its IUPAC name is N-[1-[6-(6-fluoro-1H-indol-3-yl)-4-methylsulfonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-3-methoxy-1-oxobutan-2-yl]-2-(methylamino)propanamide.

Molecular Properties

Compound NameN-[1-[6-(6-fluoro-1H-indol-3-yl)-4-methylsulfonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-3-methoxy-1-oxobutan-2-yl]-2-(methylamino)propanamide
PubChem CID67407123
Molecular FormulaC24H34FN5O5S
Molecular Weight523.63 g/mol
Exact Mass523.23
IUPAC NameN-[1-[6-(6-fluoro-1H-indol-3-yl)-4-methylsulfonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-3-methoxy-1-oxobutan-2-yl]-2-(methylamino)propanamide
SMILESCNC(C)C(=O)NC(C(=O)N1CCC2C1C(c1c[nH]c3cc(F)ccc13)CN2S(C)(=O)=O)C(C)OC
InChIInChI=1S/C24H34FN5O5S/c1-13(26-3)23(31)28-21(14(2)35-4)24(32)29-9-8-20-22(29)18(12-30(20)36(5,33)34)17-11-27-19-10-15(25)6-7-16(17)19/h6-7,10-11,13-14,18,20-22,26-27H,8-9,12H2,1-5H3,(H,28,31)
InChIKeyGUXRETPOEXGXRG-UHFFFAOYSA-N
XLogP0.76
TPSA123.84 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.63
LogP ≤ 50.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze N-[1-[6-(6-fluoro-1H-indol-3-yl)-4-methylsulfonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-3-methoxy-1-oxobutan-2-yl]-2-(methylamino)propanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[1-[6-(6-fluoro-1H-indol-3-yl)-4-methylsulfonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-3-methoxy-1-oxobutan-2-yl]-2-(methylamino)propanamide?
The IUPAC name of N-[1-[6-(6-fluoro-1H-indol-3-yl)-4-methylsulfonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-3-methoxy-1-oxobutan-2-yl]-2-(methylamino)propanamide (CID 67407123) is N-[1-[6-(6-fluoro-1H-indol-3-yl)-4-methylsulfonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-3-methoxy-1-oxobutan-2-yl]-2-(methylamino)propanamide.
What is the SMILES notation for N-[1-[6-(6-fluoro-1H-indol-3-yl)-4-methylsulfonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-3-methoxy-1-oxobutan-2-yl]-2-(methylamino)propanamide?
The canonical SMILES for N-[1-[6-(6-fluoro-1H-indol-3-yl)-4-methylsulfonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-3-methoxy-1-oxobutan-2-yl]-2-(methylamino)propanamide is CNC(C)C(=O)NC(C(=O)N1CCC2C1C(c1c[nH]c3cc(F)ccc13)CN2S(C)(=O)=O)C(C)OC.
What is the InChIKey of N-[1-[6-(6-fluoro-1H-indol-3-yl)-4-methylsulfonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-3-methoxy-1-oxobutan-2-yl]-2-(methylamino)propanamide?
The InChIKey is GUXRETPOEXGXRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34FN5O5S/c1-13(26-3)23(31)28-21(14(2)35-4)24(32)29-9-8-20-22(29)18(12-30(20)36(5,33)34)17-11-27-19-10-15(25)6-7-16(17)19/h6-7,10-11,13-14,18,20-22,26-27H,8-9,12H2,1-5H3,(H,28,31).
What are the key properties of N-[1-[6-(6-fluoro-1H-indol-3-yl)-4-methylsulfonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-3-methoxy-1-oxobutan-2-yl]-2-(methylamino)propanamide?
N-[1-[6-(6-fluoro-1H-indol-3-yl)-4-methylsulfonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-3-methoxy-1-oxobutan-2-yl]-2-(methylamino)propanamide has a molecular weight of 523.63 g/mol, XLogP of 0.76, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[6-(6-fluoro-1H-indol-3-yl)-4-methylsulfonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-3-methoxy-1-oxobutan-2-yl]-2-(methylamino)propanamide is sourced from PubChem (CID 67407123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).