1-[3a-[(dimethylamino)methyl]-2-(1H-indol-5-ylmethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-3-ethoxypropan-1-one;formic acid

C25H38N4O6 — CID 154924108

IUPAC1-[3a-[(dimethylamino)methyl]-2-(1H-indol-5-ylmethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-3-ethoxypropan-1-one;formic acid
SMILESCCOCCC(=O)N1CC2CN(Cc3ccc4[nH]ccc4c3)CC2(CN(C)C)C1.O=CO.O=CO
InChIInChI=1S/C23H34N4O2.2CH2O2/c1-4-29-10-8-22(28)27-14-20-13-26(16-23(20,17-27)15-25(2)3)12-18-5-6-21-19(11-18)7-9-24-21;2*2-1-3/h5-7,9,11,20,24H,4,8,10,12-17H2,1-3H3;2*1H,(H,2,3)
InChIKeyGIYWBMBGLIQFEH-UHFFFAOYSA-N
MW490.60 g/mol
LogP1.82
Rot. Bonds8

About 1-[3a-[(dimethylamino)methyl]-2-(1H-indol-5-ylmethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-3-ethoxypropan-1-one;formic acid

1-[3a-[(dimethylamino)methyl]-2-(1H-indol-5-ylmethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-3-ethoxypropan-1-one;formic acid (PubChem CID 154924108) has the molecular formula C25H38N4O6 and a molecular weight of 490.60 g/mol. Its IUPAC name is 1-[3a-[(dimethylamino)methyl]-2-(1H-indol-5-ylmethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-3-ethoxypropan-1-one;formic acid.

Molecular Properties

Compound Name1-[3a-[(dimethylamino)methyl]-2-(1H-indol-5-ylmethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-3-ethoxypropan-1-one;formic acid
PubChem CID154924108
Molecular FormulaC25H38N4O6
Molecular Weight490.60 g/mol
Exact Mass490.28
IUPAC Name1-[3a-[(dimethylamino)methyl]-2-(1H-indol-5-ylmethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-3-ethoxypropan-1-one;formic acid
SMILESCCOCCC(=O)N1CC2CN(Cc3ccc4[nH]ccc4c3)CC2(CN(C)C)C1.O=CO.O=CO
InChIInChI=1S/C23H34N4O2.2CH2O2/c1-4-29-10-8-22(28)27-14-20-13-26(16-23(20,17-27)15-25(2)3)12-18-5-6-21-19(11-18)7-9-24-21;2*2-1-3/h5-7,9,11,20,24H,4,8,10,12-17H2,1-3H3;2*1H,(H,2,3)
InChIKeyGIYWBMBGLIQFEH-UHFFFAOYSA-N
XLogP1.82
TPSA126.41 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.60
LogP ≤ 51.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 1-[3a-[(dimethylamino)methyl]-2-(1H-indol-5-ylmethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-3-ethoxypropan-1-one;formic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(3aS,6aS)-3a-[(dimethylamino)methyl]-2-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(6-methoxy-3-pyridinyl)methanone;formic acid
CID 171712851
1-[(3R,4S)-4-hydroxy-1-(1H-indol-5-ylmethyl)pyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide
CID 134713390
1-[3-(1-hydroxyethyl)pyrrolidin-1-yl]-3-(1H-indol-5-yl)propan-1-one
CID 110023702
1-[(3aR,6aR)-3a-[(dimethylamino)methyl]-5-(1H-pyrazole-4-carbonyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-2-yl]-2-cyclopentylethanone;formic acid
CID 171710566
N-[(4S,5S)-5-hydroxy-1-(1H-indol-5-ylmethyl)azepan-4-yl]acetamide
CID 110126935
ethyl 3-(1H-indol-5-yl)propanoate
CID 73357468
1-[(3aR,6aR)-5-(5-cyclohexyl-1H-pyrazole-4-carbonyl)-3a-[(dimethylamino)methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-2-yl]butan-1-one;formic acid
CID 171707950
[(3aS,6aS)-2-[(5-cyclopropyl-1,2-oxazol-3-yl)methyl]-3a-[(dimethylamino)methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(2-methyl-1,3-oxazol-4-yl)methanone;formic acid
CID 171707036
(4R)-3-[3-(1H-indol-5-yl)propanoyl]-N,N-dimethyl-1,3-thiazolidine-4-carboxamide
CID 97335240
5-[(4-methylpiperidin-1-yl)methyl]-1H-indole
CID 90949338
1-[(3aR,6aR)-3a-[(dimethylamino)methyl]-2-(1,3,4-thiadiazol-2-yl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-(1,3-benzodioxol-5-yl)ethanone;formic acid
CID 166599777
N-[[7-(1H-indol-5-ylmethyl)-2-phenyl-2,7-diazaspiro[3.4]octan-5-yl]methyl]-2-phenylacetamide
CID 134805260

Frequently Asked Questions

What is the IUPAC name of 1-[3a-[(dimethylamino)methyl]-2-(1H-indol-5-ylmethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-3-ethoxypropan-1-one;formic acid?
The IUPAC name of 1-[3a-[(dimethylamino)methyl]-2-(1H-indol-5-ylmethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-3-ethoxypropan-1-one;formic acid (CID 154924108) is 1-[3a-[(dimethylamino)methyl]-2-(1H-indol-5-ylmethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-3-ethoxypropan-1-one;formic acid.
What is the SMILES notation for 1-[3a-[(dimethylamino)methyl]-2-(1H-indol-5-ylmethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-3-ethoxypropan-1-one;formic acid?
The canonical SMILES for 1-[3a-[(dimethylamino)methyl]-2-(1H-indol-5-ylmethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-3-ethoxypropan-1-one;formic acid is CCOCCC(=O)N1CC2CN(Cc3ccc4[nH]ccc4c3)CC2(CN(C)C)C1.O=CO.O=CO.
What is the InChIKey of 1-[3a-[(dimethylamino)methyl]-2-(1H-indol-5-ylmethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-3-ethoxypropan-1-one;formic acid?
The InChIKey is GIYWBMBGLIQFEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34N4O2.2CH2O2/c1-4-29-10-8-22(28)27-14-20-13-26(16-23(20,17-27)15-25(2)3)12-18-5-6-21-19(11-18)7-9-24-21;2*2-1-3/h5-7,9,11,20,24H,4,8,10,12-17H2,1-3H3;2*1H,(H,2,3).
What are the key properties of 1-[3a-[(dimethylamino)methyl]-2-(1H-indol-5-ylmethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-3-ethoxypropan-1-one;formic acid?
1-[3a-[(dimethylamino)methyl]-2-(1H-indol-5-ylmethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-3-ethoxypropan-1-one;formic acid has a molecular weight of 490.60 g/mol, XLogP of 1.82, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3a-[(dimethylamino)methyl]-2-(1H-indol-5-ylmethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-3-ethoxypropan-1-one;formic acid is sourced from PubChem (CID 154924108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).