N-[(4S,5S)-5-hydroxy-1-(1H-indol-5-ylmethyl)azepan-4-yl]acetamide

C17H23N3O2 — CID 110126935

IUPACN-[(4S,5S)-5-hydroxy-1-(1H-indol-5-ylmethyl)azepan-4-yl]acetamide
SMILESCC(=O)N[C@H]1CCN(Cc2ccc3[nH]ccc3c2)CC[C@@H]1O
InChIInChI=1S/C17H23N3O2/c1-12(21)19-16-5-8-20(9-6-17(16)22)11-13-2-3-15-14(10-13)4-7-18-15/h2-4,7,10,16-18,22H,5-6,8-9,11H2,1H3,(H,19,21)/t16-,17-/m0/s1
InChIKeyGVOYLYLXPMKPFC-IRXDYDNUSA-N
MW301.39 g/mol
LogP1.63
Rot. Bonds3

About N-[(4S,5S)-5-hydroxy-1-(1H-indol-5-ylmethyl)azepan-4-yl]acetamide

N-[(4S,5S)-5-hydroxy-1-(1H-indol-5-ylmethyl)azepan-4-yl]acetamide (PubChem CID 110126935) has the molecular formula C17H23N3O2 and a molecular weight of 301.39 g/mol. Its IUPAC name is N-[(4S,5S)-5-hydroxy-1-(1H-indol-5-ylmethyl)azepan-4-yl]acetamide.

Molecular Properties

Compound NameN-[(4S,5S)-5-hydroxy-1-(1H-indol-5-ylmethyl)azepan-4-yl]acetamide
PubChem CID110126935
Molecular FormulaC17H23N3O2
Molecular Weight301.39 g/mol
Exact Mass301.18
IUPAC NameN-[(4S,5S)-5-hydroxy-1-(1H-indol-5-ylmethyl)azepan-4-yl]acetamide
SMILESCC(=O)N[C@H]1CCN(Cc2ccc3[nH]ccc3c2)CC[C@@H]1O
InChIInChI=1S/C17H23N3O2/c1-12(21)19-16-5-8-20(9-6-17(16)22)11-13-2-3-15-14(10-13)4-7-18-15/h2-4,7,10,16-18,22H,5-6,8-9,11H2,1H3,(H,19,21)/t16-,17-/m0/s1
InChIKeyGVOYLYLXPMKPFC-IRXDYDNUSA-N
XLogP1.63
TPSA68.36 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.39
LogP ≤ 51.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

5-[(4-methylpiperidin-1-yl)methyl]-1H-indole
CID 90949338
N-[(3aS,5R,6R,7aR)-6-hydroxy-2-(1H-indol-6-ylmethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide
CID 172669929
N-[(4S,5S)-5-hydroxy-1-(1H-imidazol-2-ylmethyl)azepan-4-yl]acetamide
CID 110126858
2-(1H-indol-5-yl)-N-(2-methylcyclohexyl)acetamide
CID 84577838
5-[[4-(oxan-4-yl)piperazin-1-yl]methyl]-1H-indole
CID 77090131
2-(3-chlorophenoxy)-N-[1-(1H-indol-5-ylmethyl)piperidin-4-yl]acetamide
CID 44562416
1-(1H-indol-5-ylmethyl)-N-(pyrazin-2-ylmethyl)piperidine-4-carboxamide
CID 155249317
1-[(3R,4S)-4-hydroxy-1-(1H-indol-5-ylmethyl)pyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide
CID 134713390
5-[[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]methyl]-1H-indole
CID 56895741
3-[(3S,4R)-1-(1H-indol-5-ylmethyl)-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid
CID 133122529
N-cycloheptyl-2-(1H-indol-5-yl)acetamide
CID 84577573
1-[1-(1H-indol-5-ylmethyl)piperidin-3-yl]-2-phenylethanone
CID 56903614

Frequently Asked Questions

What is the IUPAC name of N-[(4S,5S)-5-hydroxy-1-(1H-indol-5-ylmethyl)azepan-4-yl]acetamide?
The IUPAC name of N-[(4S,5S)-5-hydroxy-1-(1H-indol-5-ylmethyl)azepan-4-yl]acetamide (CID 110126935) is N-[(4S,5S)-5-hydroxy-1-(1H-indol-5-ylmethyl)azepan-4-yl]acetamide.
What is the SMILES notation for N-[(4S,5S)-5-hydroxy-1-(1H-indol-5-ylmethyl)azepan-4-yl]acetamide?
The canonical SMILES for N-[(4S,5S)-5-hydroxy-1-(1H-indol-5-ylmethyl)azepan-4-yl]acetamide is CC(=O)N[C@H]1CCN(Cc2ccc3[nH]ccc3c2)CC[C@@H]1O.
What is the InChIKey of N-[(4S,5S)-5-hydroxy-1-(1H-indol-5-ylmethyl)azepan-4-yl]acetamide?
The InChIKey is GVOYLYLXPMKPFC-IRXDYDNUSA-N. The full InChI is InChI=1S/C17H23N3O2/c1-12(21)19-16-5-8-20(9-6-17(16)22)11-13-2-3-15-14(10-13)4-7-18-15/h2-4,7,10,16-18,22H,5-6,8-9,11H2,1H3,(H,19,21)/t16-,17-/m0/s1.
What are the key properties of N-[(4S,5S)-5-hydroxy-1-(1H-indol-5-ylmethyl)azepan-4-yl]acetamide?
N-[(4S,5S)-5-hydroxy-1-(1H-indol-5-ylmethyl)azepan-4-yl]acetamide has a molecular weight of 301.39 g/mol, XLogP of 1.63, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4S,5S)-5-hydroxy-1-(1H-indol-5-ylmethyl)azepan-4-yl]acetamide is sourced from PubChem (CID 110126935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).