N-[(3aR,5R,6aR)-2-(1H-indole-4-carbonyl)-3a-(3-methyl-1,2,4-oxadiazol-5-yl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-5-yl]ethanesulfonamide

C21H25N5O4S — CID 146073184

IUPACN-[(3aR,5R,6aR)-2-(1H-indole-4-carbonyl)-3a-(3-methyl-1,2,4-oxadiazol-5-yl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-5-yl]ethanesulfonamide
SMILESCCS(=O)(=O)N[C@@H]1C[C@H]2CN(C(=O)c3cccc4[nH]ccc34)C[C@@]2(c2nc(C)no2)C1
InChIInChI=1S/C21H25N5O4S/c1-3-31(28,29)25-15-9-14-11-26(12-21(14,10-15)20-23-13(2)24-30-20)19(27)17-5-4-6-18-16(17)7-8-22-18/h4-8,14-15,22,25H,3,9-12H2,1-2H3/t14-,15+,21-/m0/s1
InChIKeyNAXHHFCAVBJFAB-ZSDSOXJFSA-N
MW443.53 g/mol
LogP1.97
Rot. Bonds5

About N-[(3aR,5R,6aR)-2-(1H-indole-4-carbonyl)-3a-(3-methyl-1,2,4-oxadiazol-5-yl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-5-yl]ethanesulfonamide

N-[(3aR,5R,6aR)-2-(1H-indole-4-carbonyl)-3a-(3-methyl-1,2,4-oxadiazol-5-yl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-5-yl]ethanesulfonamide (PubChem CID 146073184) has the molecular formula C21H25N5O4S and a molecular weight of 443.53 g/mol. Its IUPAC name is N-[(3aR,5R,6aR)-2-(1H-indole-4-carbonyl)-3a-(3-methyl-1,2,4-oxadiazol-5-yl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-5-yl]ethanesulfonamide.

Molecular Properties

Compound NameN-[(3aR,5R,6aR)-2-(1H-indole-4-carbonyl)-3a-(3-methyl-1,2,4-oxadiazol-5-yl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-5-yl]ethanesulfonamide
PubChem CID146073184
Molecular FormulaC21H25N5O4S
Molecular Weight443.53 g/mol
Exact Mass443.16
IUPAC NameN-[(3aR,5R,6aR)-2-(1H-indole-4-carbonyl)-3a-(3-methyl-1,2,4-oxadiazol-5-yl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-5-yl]ethanesulfonamide
SMILESCCS(=O)(=O)N[C@@H]1C[C@H]2CN(C(=O)c3cccc4[nH]ccc34)C[C@@]2(c2nc(C)no2)C1
InChIInChI=1S/C21H25N5O4S/c1-3-31(28,29)25-15-9-14-11-26(12-21(14,10-15)20-23-13(2)24-30-20)19(27)17-5-4-6-18-16(17)7-8-22-18/h4-8,14-15,22,25H,3,9-12H2,1-2H3/t14-,15+,21-/m0/s1
InChIKeyNAXHHFCAVBJFAB-ZSDSOXJFSA-N
XLogP1.97
TPSA121.19 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.53
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-[(3aR,5R,6aR)-2-(1H-indole-4-carbonyl)-3a-(3-methyl-1,2,4-oxadiazol-5-yl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-5-yl]ethanesulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(3aR,5R,6aR)-2-(1H-indole-4-carbonyl)-3a-(3-methyl-1,2,4-oxadiazol-5-yl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-5-yl]ethanesulfonamide?
The IUPAC name of N-[(3aR,5R,6aR)-2-(1H-indole-4-carbonyl)-3a-(3-methyl-1,2,4-oxadiazol-5-yl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-5-yl]ethanesulfonamide (CID 146073184) is N-[(3aR,5R,6aR)-2-(1H-indole-4-carbonyl)-3a-(3-methyl-1,2,4-oxadiazol-5-yl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-5-yl]ethanesulfonamide.
What is the SMILES notation for N-[(3aR,5R,6aR)-2-(1H-indole-4-carbonyl)-3a-(3-methyl-1,2,4-oxadiazol-5-yl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-5-yl]ethanesulfonamide?
The canonical SMILES for N-[(3aR,5R,6aR)-2-(1H-indole-4-carbonyl)-3a-(3-methyl-1,2,4-oxadiazol-5-yl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-5-yl]ethanesulfonamide is CCS(=O)(=O)N[C@@H]1C[C@H]2CN(C(=O)c3cccc4[nH]ccc34)C[C@@]2(c2nc(C)no2)C1.
What is the InChIKey of N-[(3aR,5R,6aR)-2-(1H-indole-4-carbonyl)-3a-(3-methyl-1,2,4-oxadiazol-5-yl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-5-yl]ethanesulfonamide?
The InChIKey is NAXHHFCAVBJFAB-ZSDSOXJFSA-N. The full InChI is InChI=1S/C21H25N5O4S/c1-3-31(28,29)25-15-9-14-11-26(12-21(14,10-15)20-23-13(2)24-30-20)19(27)17-5-4-6-18-16(17)7-8-22-18/h4-8,14-15,22,25H,3,9-12H2,1-2H3/t14-,15+,21-/m0/s1.
What are the key properties of N-[(3aR,5R,6aR)-2-(1H-indole-4-carbonyl)-3a-(3-methyl-1,2,4-oxadiazol-5-yl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-5-yl]ethanesulfonamide?
N-[(3aR,5R,6aR)-2-(1H-indole-4-carbonyl)-3a-(3-methyl-1,2,4-oxadiazol-5-yl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-5-yl]ethanesulfonamide has a molecular weight of 443.53 g/mol, XLogP of 1.97, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3aR,5R,6aR)-2-(1H-indole-4-carbonyl)-3a-(3-methyl-1,2,4-oxadiazol-5-yl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-5-yl]ethanesulfonamide is sourced from PubChem (CID 146073184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).