N-[[(3S,4R)-3-(dimethylamino)-1-[(5-methoxy-1H-indol-3-yl)methyl]piperidin-4-yl]methyl]-2-methoxyacetamide

C21H32N4O3 — CID 91920957

IUPACN-[[(3S,4R)-3-(dimethylamino)-1-[(5-methoxy-1H-indol-3-yl)methyl]piperidin-4-yl]methyl]-2-methoxyacetamide
SMILESCOCC(=O)NC[C@H]1CCN(Cc2c[nH]c3ccc(OC)cc23)C[C@H]1N(C)C
InChIInChI=1S/C21H32N4O3/c1-24(2)20-13-25(8-7-15(20)10-23-21(26)14-27-3)12-16-11-22-19-6-5-17(28-4)9-18(16)19/h5-6,9,11,15,20,22H,7-8,10,12-14H2,1-4H3,(H,23,26)/t15-,20-/m1/s1
InChIKeyPTUBRLJJOVFQMJ-FOIQADDNSA-N
MW388.51 g/mol
LogP1.69
Rot. Bonds8

About N-[[(3S,4R)-3-(dimethylamino)-1-[(5-methoxy-1H-indol-3-yl)methyl]piperidin-4-yl]methyl]-2-methoxyacetamide

N-[[(3S,4R)-3-(dimethylamino)-1-[(5-methoxy-1H-indol-3-yl)methyl]piperidin-4-yl]methyl]-2-methoxyacetamide (PubChem CID 91920957) has the molecular formula C21H32N4O3 and a molecular weight of 388.51 g/mol. Its IUPAC name is N-[[(3S,4R)-3-(dimethylamino)-1-[(5-methoxy-1H-indol-3-yl)methyl]piperidin-4-yl]methyl]-2-methoxyacetamide.

Molecular Properties

Compound NameN-[[(3S,4R)-3-(dimethylamino)-1-[(5-methoxy-1H-indol-3-yl)methyl]piperidin-4-yl]methyl]-2-methoxyacetamide
PubChem CID91920957
Molecular FormulaC21H32N4O3
Molecular Weight388.51 g/mol
Exact Mass388.25
IUPAC NameN-[[(3S,4R)-3-(dimethylamino)-1-[(5-methoxy-1H-indol-3-yl)methyl]piperidin-4-yl]methyl]-2-methoxyacetamide
SMILESCOCC(=O)NC[C@H]1CCN(Cc2c[nH]c3ccc(OC)cc23)C[C@H]1N(C)C
InChIInChI=1S/C21H32N4O3/c1-24(2)20-13-25(8-7-15(20)10-23-21(26)14-27-3)12-16-11-22-19-6-5-17(28-4)9-18(16)19/h5-6,9,11,15,20,22H,7-8,10,12-14H2,1-4H3,(H,23,26)/t15-,20-/m1/s1
InChIKeyPTUBRLJJOVFQMJ-FOIQADDNSA-N
XLogP1.69
TPSA69.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.51
LogP ≤ 51.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-(5-methoxy-1H-indol-3-yl)-N-[[2-(4-methoxyphenyl)-1-methylpiperidin-3-yl]methyl]acetamide
CID 86954997
N-[[(3S,4R)-3-(dimethylamino)-1-[(2,5-dimethylpyrazol-3-yl)methyl]piperidin-4-yl]methyl]-2-methoxyacetamide
CID 91921000
1-[3-(dimethylamino)-4-ethylpyrrolidin-1-yl]-2-(5-methoxy-1H-indol-3-yl)ethanone
CID 71927732
N-[[(3S,4R)-3-(dimethylamino)-1-[(2-propan-2-yloxyphenyl)methyl]piperidin-4-yl]methyl]acetamide
CID 91920903
N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-N-methylcyclopropanamine
CID 67231451
2-[4-(dimethylamino)phenyl]-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]acetamide
CID 18794242
1-[(5-methoxy-1H-indol-3-yl)methyl]-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]piperidine-4-carboxamide
CID 97045189
3-cyclopentyl-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]propanamide
CID 18947319
ethyl 4-[[2-(5-methoxy-1H-indol-3-yl)acetyl]amino]piperidine-1-carboxylate
CID 113209618
2-(5-methoxy-1H-indol-3-yl)-N-(2-morpholin-4-ylethyl)acetamide
CID 113209588
N-[(5-methoxy-1H-indol-3-yl)methyl]acetamide
CID 71554009
1-(2-ethylpiperidin-1-yl)-2-(5-methoxy-1H-indol-3-yl)ethanone
CID 110855888

Frequently Asked Questions

What is the IUPAC name of N-[[(3S,4R)-3-(dimethylamino)-1-[(5-methoxy-1H-indol-3-yl)methyl]piperidin-4-yl]methyl]-2-methoxyacetamide?
The IUPAC name of N-[[(3S,4R)-3-(dimethylamino)-1-[(5-methoxy-1H-indol-3-yl)methyl]piperidin-4-yl]methyl]-2-methoxyacetamide (CID 91920957) is N-[[(3S,4R)-3-(dimethylamino)-1-[(5-methoxy-1H-indol-3-yl)methyl]piperidin-4-yl]methyl]-2-methoxyacetamide.
What is the SMILES notation for N-[[(3S,4R)-3-(dimethylamino)-1-[(5-methoxy-1H-indol-3-yl)methyl]piperidin-4-yl]methyl]-2-methoxyacetamide?
The canonical SMILES for N-[[(3S,4R)-3-(dimethylamino)-1-[(5-methoxy-1H-indol-3-yl)methyl]piperidin-4-yl]methyl]-2-methoxyacetamide is COCC(=O)NC[C@H]1CCN(Cc2c[nH]c3ccc(OC)cc23)C[C@H]1N(C)C.
What is the InChIKey of N-[[(3S,4R)-3-(dimethylamino)-1-[(5-methoxy-1H-indol-3-yl)methyl]piperidin-4-yl]methyl]-2-methoxyacetamide?
The InChIKey is PTUBRLJJOVFQMJ-FOIQADDNSA-N. The full InChI is InChI=1S/C21H32N4O3/c1-24(2)20-13-25(8-7-15(20)10-23-21(26)14-27-3)12-16-11-22-19-6-5-17(28-4)9-18(16)19/h5-6,9,11,15,20,22H,7-8,10,12-14H2,1-4H3,(H,23,26)/t15-,20-/m1/s1.
What are the key properties of N-[[(3S,4R)-3-(dimethylamino)-1-[(5-methoxy-1H-indol-3-yl)methyl]piperidin-4-yl]methyl]-2-methoxyacetamide?
N-[[(3S,4R)-3-(dimethylamino)-1-[(5-methoxy-1H-indol-3-yl)methyl]piperidin-4-yl]methyl]-2-methoxyacetamide has a molecular weight of 388.51 g/mol, XLogP of 1.69, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3S,4R)-3-(dimethylamino)-1-[(5-methoxy-1H-indol-3-yl)methyl]piperidin-4-yl]methyl]-2-methoxyacetamide is sourced from PubChem (CID 91920957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).