4-[(2S,4S)-4-ethoxy-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperidin-2-yl]-N-methylsulfonylbenzamide

C26H33N3O5S — CID 90467619

IUPAC4-[(2S,4S)-4-ethoxy-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperidin-2-yl]-N-methylsulfonylbenzamide
SMILESCCO[C@H]1CCN(Cc2c(OC)cc(C)c3[nH]ccc23)[C@H](c2ccc(C(=O)NS(C)(=O)=O)cc2)C1
InChIInChI=1S/C26H33N3O5S/c1-5-34-20-11-13-29(16-22-21-10-12-27-25(21)17(2)14-24(22)33-3)23(15-20)18-6-8-19(9-7-18)26(30)28-35(4,31)32/h6-10,12,14,20,23,27H,5,11,13,15-16H2,1-4H3,(H,28,30)/t20-,23-/m0/s1
InChIKeyHODDENGKIICLLK-REWPJTCUSA-N
MW499.63 g/mol
LogP3.92
Rot. Bonds8

About 4-[(2S,4S)-4-ethoxy-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperidin-2-yl]-N-methylsulfonylbenzamide

4-[(2S,4S)-4-ethoxy-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperidin-2-yl]-N-methylsulfonylbenzamide (PubChem CID 90467619) has the molecular formula C26H33N3O5S and a molecular weight of 499.63 g/mol. Its IUPAC name is 4-[(2S,4S)-4-ethoxy-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperidin-2-yl]-N-methylsulfonylbenzamide.

Molecular Properties

Compound Name4-[(2S,4S)-4-ethoxy-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperidin-2-yl]-N-methylsulfonylbenzamide
PubChem CID90467619
Molecular FormulaC26H33N3O5S
Molecular Weight499.63 g/mol
Exact Mass499.21
IUPAC Name4-[(2S,4S)-4-ethoxy-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperidin-2-yl]-N-methylsulfonylbenzamide
SMILESCCO[C@H]1CCN(Cc2c(OC)cc(C)c3[nH]ccc23)[C@H](c2ccc(C(=O)NS(C)(=O)=O)cc2)C1
InChIInChI=1S/C26H33N3O5S/c1-5-34-20-11-13-29(16-22-21-10-12-27-25(21)17(2)14-24(22)33-3)23(15-20)18-6-8-19(9-7-18)26(30)28-35(4,31)32/h6-10,12,14,20,23,27H,5,11,13,15-16H2,1-4H3,(H,28,30)/t20-,23-/m0/s1
InChIKeyHODDENGKIICLLK-REWPJTCUSA-N
XLogP3.92
TPSA100.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.63
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-[(2S)-4-ethoxy-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperidin-2-yl]benzoic acid;hydrochloride
CID 174060312
4-[4-[(2S)-4-ethoxy-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperidin-2-yl]benzoyl]oxy-2,3,5,6-tetrafluorobenzenesulfinic acid
CID 176667572
4-[(2R,4S)-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-4-(2,2,2-trifluoroethoxy)piperidin-2-yl]benzoic acid
CID 166158344
2-[4-ethoxy-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperidin-2-yl]benzoic acid
CID 141439637
4-[(2S,4S)-1-[[7-(difluoromethyl)-5-methoxy-1H-indol-4-yl]methyl]-4-ethoxypiperidin-2-yl]benzoic acid
CID 169049875
4-[(2R,4R)-4-cyclobutyloxy-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperidin-2-yl]benzoic acid
CID 166158269
4-[(2R,4S)-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-4-(oxetan-3-yloxy)piperidin-2-yl]benzoic acid
CID 166158356
[4-[(4S)-4-methoxy-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperidin-2-yl]phenyl]-morpholin-4-ylmethanone
CID 134382447
4-[(2R,4R)-4-cyclopropyl-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperidin-2-yl]benzoic acid
CID 166158625
4-[(2S,4R)-4-(cyclopropylmethylamino)-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperidin-2-yl]benzoic acid
CID 166158278
4-[(2R,4S)-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-4-(3-methylsulfonylazetidin-1-yl)piperidin-2-yl]benzoic acid
CID 166158439
4-[(2S,4S)-4-[(cyclobutylamino)methyl]-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperidin-2-yl]benzoic acid
CID 166158259

Frequently Asked Questions

What is the IUPAC name of 4-[(2S,4S)-4-ethoxy-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperidin-2-yl]-N-methylsulfonylbenzamide?
The IUPAC name of 4-[(2S,4S)-4-ethoxy-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperidin-2-yl]-N-methylsulfonylbenzamide (CID 90467619) is 4-[(2S,4S)-4-ethoxy-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperidin-2-yl]-N-methylsulfonylbenzamide.
What is the SMILES notation for 4-[(2S,4S)-4-ethoxy-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperidin-2-yl]-N-methylsulfonylbenzamide?
The canonical SMILES for 4-[(2S,4S)-4-ethoxy-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperidin-2-yl]-N-methylsulfonylbenzamide is CCO[C@H]1CCN(Cc2c(OC)cc(C)c3[nH]ccc23)[C@H](c2ccc(C(=O)NS(C)(=O)=O)cc2)C1.
What is the InChIKey of 4-[(2S,4S)-4-ethoxy-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperidin-2-yl]-N-methylsulfonylbenzamide?
The InChIKey is HODDENGKIICLLK-REWPJTCUSA-N. The full InChI is InChI=1S/C26H33N3O5S/c1-5-34-20-11-13-29(16-22-21-10-12-27-25(21)17(2)14-24(22)33-3)23(15-20)18-6-8-19(9-7-18)26(30)28-35(4,31)32/h6-10,12,14,20,23,27H,5,11,13,15-16H2,1-4H3,(H,28,30)/t20-,23-/m0/s1.
What are the key properties of 4-[(2S,4S)-4-ethoxy-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperidin-2-yl]-N-methylsulfonylbenzamide?
4-[(2S,4S)-4-ethoxy-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperidin-2-yl]-N-methylsulfonylbenzamide has a molecular weight of 499.63 g/mol, XLogP of 3.92, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S,4S)-4-ethoxy-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperidin-2-yl]-N-methylsulfonylbenzamide is sourced from PubChem (CID 90467619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).