2-[6-(2-hydroxyethoxy)-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-N-(1-methylpyrazol-4-yl)acetamide

C17H28N4O4 — CID 156608996

IUPAC2-[6-(2-hydroxyethoxy)-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-N-(1-methylpyrazol-4-yl)acetamide
SMILESCOC12CCC(OCCO)CC1N(CC(=O)Nc1cnn(C)c1)CC2
InChIInChI=1S/C17H28N4O4/c1-20-11-13(10-18-20)19-16(23)12-21-6-5-17(24-2)4-3-14(9-15(17)21)25-8-7-22/h10-11,14-15,22H,3-9,12H2,1-2H3,(H,19,23)
InChIKeyYYCODJXONBBDNX-UHFFFAOYSA-N
MW352.44 g/mol
LogP0.38
Rot. Bonds7

About 2-[6-(2-hydroxyethoxy)-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-N-(1-methylpyrazol-4-yl)acetamide

2-[6-(2-hydroxyethoxy)-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-N-(1-methylpyrazol-4-yl)acetamide (PubChem CID 156608996) has the molecular formula C17H28N4O4 and a molecular weight of 352.44 g/mol. Its IUPAC name is 2-[6-(2-hydroxyethoxy)-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-N-(1-methylpyrazol-4-yl)acetamide.

Molecular Properties

Compound Name2-[6-(2-hydroxyethoxy)-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-N-(1-methylpyrazol-4-yl)acetamide
PubChem CID156608996
Molecular FormulaC17H28N4O4
Molecular Weight352.44 g/mol
Exact Mass352.21
IUPAC Name2-[6-(2-hydroxyethoxy)-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-N-(1-methylpyrazol-4-yl)acetamide
SMILESCOC12CCC(OCCO)CC1N(CC(=O)Nc1cnn(C)c1)CC2
InChIInChI=1S/C17H28N4O4/c1-20-11-13(10-18-20)19-16(23)12-21-6-5-17(24-2)4-3-14(9-15(17)21)25-8-7-22/h10-11,14-15,22H,3-9,12H2,1-2H3,(H,19,23)
InChIKeyYYCODJXONBBDNX-UHFFFAOYSA-N
XLogP0.38
TPSA88.85 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.44
LogP ≤ 50.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-[[(3aR,6S,7aS)-3a-methoxy-1-[(3-methylimidazol-4-yl)methyl]-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]oxy]ethanol
CID 119066775
[(3aR,6S,7aS)-6-(2-hydroxyethoxy)-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-pyrimidin-5-ylmethanone
CID 119066080
[(3aR,6S,7aS)-6-(2-hydroxyethoxy)-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-[4-(dimethylamino)phenyl]methanone
CID 119067303
2-[(3aR,6R,7aS)-6-(cyclopropylmethoxy)-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-N-benzylacetamide
CID 119065281
1-[(3aR,6R,7aS)-6-(2-hydroxyethoxy)-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-2-thiophen-3-ylethanone
CID 118771801
2-[[(3aR,6S,7aS)-3a-methoxy-1-[[2-(trifluoromethyl)phenyl]methyl]-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]oxy]ethanol
CID 119064792
2-[2-methyl-4-(2-methylpropyl)-3-oxopiperazin-1-yl]-N-(1-methylpyrazol-4-yl)acetamide
CID 56908582
N-(1-methylpyrazol-4-yl)-2-piperazin-1-ylacetamide
CID 43535278
2-[2-(1H-indol-2-yl)piperidin-1-yl]-N-(1-methylpyrazol-4-yl)acetamide
CID 155961802
1-[(3aR,6R,7aS)-3a-methoxy-6-pyridin-2-yloxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-3-(1-methylpyrazol-4-yl)propan-1-one
CID 119068605
2-[[(3aR,6R,7aS)-6-(cyclopropylmethoxy)-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]methyl]benzoic acid
CID 119061304
1-[2-[(1-methylpyrazol-4-yl)amino]-2-oxoethyl]cyclopentane-1-carboxylic acid
CID 43535051

Frequently Asked Questions

What is the IUPAC name of 2-[6-(2-hydroxyethoxy)-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-N-(1-methylpyrazol-4-yl)acetamide?
The IUPAC name of 2-[6-(2-hydroxyethoxy)-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-N-(1-methylpyrazol-4-yl)acetamide (CID 156608996) is 2-[6-(2-hydroxyethoxy)-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-N-(1-methylpyrazol-4-yl)acetamide.
What is the SMILES notation for 2-[6-(2-hydroxyethoxy)-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-N-(1-methylpyrazol-4-yl)acetamide?
The canonical SMILES for 2-[6-(2-hydroxyethoxy)-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-N-(1-methylpyrazol-4-yl)acetamide is COC12CCC(OCCO)CC1N(CC(=O)Nc1cnn(C)c1)CC2.
What is the InChIKey of 2-[6-(2-hydroxyethoxy)-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-N-(1-methylpyrazol-4-yl)acetamide?
The InChIKey is YYCODJXONBBDNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N4O4/c1-20-11-13(10-18-20)19-16(23)12-21-6-5-17(24-2)4-3-14(9-15(17)21)25-8-7-22/h10-11,14-15,22H,3-9,12H2,1-2H3,(H,19,23).
What are the key properties of 2-[6-(2-hydroxyethoxy)-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-N-(1-methylpyrazol-4-yl)acetamide?
2-[6-(2-hydroxyethoxy)-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-N-(1-methylpyrazol-4-yl)acetamide has a molecular weight of 352.44 g/mol, XLogP of 0.38, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(2-hydroxyethoxy)-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-N-(1-methylpyrazol-4-yl)acetamide is sourced from PubChem (CID 156608996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).