1-[(3aS,5R,6R,7aR)-5-(dimethylamino)-6-methoxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-(1-methylindol-3-yl)ethanone;formic acid

C23H33N3O4 — CID 172912030

IUPAC1-[(3aS,5R,6R,7aR)-5-(dimethylamino)-6-methoxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-(1-methylindol-3-yl)ethanone;formic acid
SMILESCO[C@@H]1C[C@H]2CN(C(=O)Cc3cn(C)c4ccccc34)C[C@H]2C[C@H]1N(C)C.O=CO
InChIInChI=1S/C22H31N3O2.CH2O2/c1-23(2)20-9-15-13-25(14-16(15)10-21(20)27-4)22(26)11-17-12-24(3)19-8-6-5-7-18(17)19;2-1-3/h5-8,12,15-16,20-21H,9-11,13-14H2,1-4H3;1H,(H,2,3)/t15-,16+,20-,21-;/m1./s1
InChIKeyUWQYOVMZOYWAMO-QIYIGXHASA-N
MW415.53 g/mol
LogP2.24
Rot. Bonds4

About 1-[(3aS,5R,6R,7aR)-5-(dimethylamino)-6-methoxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-(1-methylindol-3-yl)ethanone;formic acid

1-[(3aS,5R,6R,7aR)-5-(dimethylamino)-6-methoxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-(1-methylindol-3-yl)ethanone;formic acid (PubChem CID 172912030) has the molecular formula C23H33N3O4 and a molecular weight of 415.53 g/mol. Its IUPAC name is 1-[(3aS,5R,6R,7aR)-5-(dimethylamino)-6-methoxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-(1-methylindol-3-yl)ethanone;formic acid.

Molecular Properties

Compound Name1-[(3aS,5R,6R,7aR)-5-(dimethylamino)-6-methoxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-(1-methylindol-3-yl)ethanone;formic acid
PubChem CID172912030
Molecular FormulaC23H33N3O4
Molecular Weight415.53 g/mol
Exact Mass415.25
IUPAC Name1-[(3aS,5R,6R,7aR)-5-(dimethylamino)-6-methoxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-(1-methylindol-3-yl)ethanone;formic acid
SMILESCO[C@@H]1C[C@H]2CN(C(=O)Cc3cn(C)c4ccccc34)C[C@H]2C[C@H]1N(C)C.O=CO
InChIInChI=1S/C22H31N3O2.CH2O2/c1-23(2)20-9-15-13-25(14-16(15)10-21(20)27-4)22(26)11-17-12-24(3)19-8-6-5-7-18(17)19;2-1-3/h5-8,12,15-16,20-21H,9-11,13-14H2,1-4H3;1H,(H,2,3)/t15-,16+,20-,21-;/m1./s1
InChIKeyUWQYOVMZOYWAMO-QIYIGXHASA-N
XLogP2.24
TPSA75.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.53
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(3aS,5R,6R,7aR)-5-(dimethylamino)-6-methoxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-(1-methylindol-3-yl)ethanone;formic acid?
The IUPAC name of 1-[(3aS,5R,6R,7aR)-5-(dimethylamino)-6-methoxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-(1-methylindol-3-yl)ethanone;formic acid (CID 172912030) is 1-[(3aS,5R,6R,7aR)-5-(dimethylamino)-6-methoxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-(1-methylindol-3-yl)ethanone;formic acid.
What is the SMILES notation for 1-[(3aS,5R,6R,7aR)-5-(dimethylamino)-6-methoxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-(1-methylindol-3-yl)ethanone;formic acid?
The canonical SMILES for 1-[(3aS,5R,6R,7aR)-5-(dimethylamino)-6-methoxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-(1-methylindol-3-yl)ethanone;formic acid is CO[C@@H]1C[C@H]2CN(C(=O)Cc3cn(C)c4ccccc34)C[C@H]2C[C@H]1N(C)C.O=CO.
What is the InChIKey of 1-[(3aS,5R,6R,7aR)-5-(dimethylamino)-6-methoxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-(1-methylindol-3-yl)ethanone;formic acid?
The InChIKey is UWQYOVMZOYWAMO-QIYIGXHASA-N. The full InChI is InChI=1S/C22H31N3O2.CH2O2/c1-23(2)20-9-15-13-25(14-16(15)10-21(20)27-4)22(26)11-17-12-24(3)19-8-6-5-7-18(17)19;2-1-3/h5-8,12,15-16,20-21H,9-11,13-14H2,1-4H3;1H,(H,2,3)/t15-,16+,20-,21-;/m1./s1.
What are the key properties of 1-[(3aS,5R,6R,7aR)-5-(dimethylamino)-6-methoxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-(1-methylindol-3-yl)ethanone;formic acid?
1-[(3aS,5R,6R,7aR)-5-(dimethylamino)-6-methoxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-(1-methylindol-3-yl)ethanone;formic acid has a molecular weight of 415.53 g/mol, XLogP of 2.24, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3aS,5R,6R,7aR)-5-(dimethylamino)-6-methoxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-(1-methylindol-3-yl)ethanone;formic acid is sourced from PubChem (CID 172912030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).