5-amino-2-[1-(1H-indol-3-ylmethyl)piperidin-4-yl]isoindole-1,3-dione

C22H22N4O2 — CID 20568894

IUPAC5-amino-2-[1-(1H-indol-3-ylmethyl)piperidin-4-yl]isoindole-1,3-dione
SMILESNc1ccc2c(c1)C(=O)N(C1CCN(Cc3c[nH]c4ccccc34)CC1)C2=O
InChIInChI=1S/C22H22N4O2/c23-15-5-6-18-19(11-15)22(28)26(21(18)27)16-7-9-25(10-8-16)13-14-12-24-20-4-2-1-3-17(14)20/h1-6,11-12,16,24H,7-10,13,23H2
InChIKeyFQVVBTSTODWGPZ-UHFFFAOYSA-N
MW374.44 g/mol
LogP3.01
Rot. Bonds3

About 5-amino-2-[1-(1H-indol-3-ylmethyl)piperidin-4-yl]isoindole-1,3-dione

5-amino-2-[1-(1H-indol-3-ylmethyl)piperidin-4-yl]isoindole-1,3-dione (PubChem CID 20568894) has the molecular formula C22H22N4O2 and a molecular weight of 374.44 g/mol. Its IUPAC name is 5-amino-2-[1-(1H-indol-3-ylmethyl)piperidin-4-yl]isoindole-1,3-dione.

Molecular Properties

Compound Name5-amino-2-[1-(1H-indol-3-ylmethyl)piperidin-4-yl]isoindole-1,3-dione
PubChem CID20568894
Molecular FormulaC22H22N4O2
Molecular Weight374.44 g/mol
Exact Mass374.17
IUPAC Name5-amino-2-[1-(1H-indol-3-ylmethyl)piperidin-4-yl]isoindole-1,3-dione
SMILESNc1ccc2c(c1)C(=O)N(C1CCN(Cc3c[nH]c4ccccc34)CC1)C2=O
InChIInChI=1S/C22H22N4O2/c23-15-5-6-18-19(11-15)22(28)26(21(18)27)16-7-9-25(10-8-16)13-14-12-24-20-4-2-1-3-17(14)20/h1-6,11-12,16,24H,7-10,13,23H2
InChIKeyFQVVBTSTODWGPZ-UHFFFAOYSA-N
XLogP3.01
TPSA82.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.44
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[(4-benzylpiperazin-1-yl)methyl]-1H-indol-5-amine
CID 18894
2-(1H-indol-3-ylmethyl)isoindole-1,3-dione
CID 12504745
3-[1-(1H-indol-3-ylmethyl)pyrrolidin-3-yl]benzamide
CID 155258172
4-[(4-pyrrol-1-ylpiperidin-1-yl)methyl]-2H-isoquinolin-1-one
CID 167777405
3-[[4-[(2-methylphenyl)methyl]piperazin-1-yl]methyl]-1H-indole
CID 674171
3-[(4-methylsulfonylpiperazin-1-yl)methyl]-1H-indole
CID 878346
4-[1-(1H-indol-3-ylmethyl)pyrrolidin-3-yl]-1,3-dihydrobenzimidazol-2-one
CID 155258244
4-[2-(1H-indol-3-yl)ethyl]benzene-1,3-diamine
CID 58608980
1-[1-[2-(1H-indol-3-yl)ethyl]piperidin-4-yl]pyrrolidin-2-one
CID 56872329
3-[2-(1H-indol-3-ylmethyl)-2-azabicyclo[3.3.1]nonan-5-yl]aniline
CID 68880580
ethyl (2S)-2-[[1-(1H-indol-3-ylmethyl)piperidine-4-carbonyl]amino]propanoate;hydrochloride
CID 24832876
3-[[4-(6-methylpyrazin-2-yl)piperidin-1-yl]methyl]-1H-indole
CID 124970706

Frequently Asked Questions

What is the IUPAC name of 5-amino-2-[1-(1H-indol-3-ylmethyl)piperidin-4-yl]isoindole-1,3-dione?
The IUPAC name of 5-amino-2-[1-(1H-indol-3-ylmethyl)piperidin-4-yl]isoindole-1,3-dione (CID 20568894) is 5-amino-2-[1-(1H-indol-3-ylmethyl)piperidin-4-yl]isoindole-1,3-dione.
What is the SMILES notation for 5-amino-2-[1-(1H-indol-3-ylmethyl)piperidin-4-yl]isoindole-1,3-dione?
The canonical SMILES for 5-amino-2-[1-(1H-indol-3-ylmethyl)piperidin-4-yl]isoindole-1,3-dione is Nc1ccc2c(c1)C(=O)N(C1CCN(Cc3c[nH]c4ccccc34)CC1)C2=O.
What is the InChIKey of 5-amino-2-[1-(1H-indol-3-ylmethyl)piperidin-4-yl]isoindole-1,3-dione?
The InChIKey is FQVVBTSTODWGPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O2/c23-15-5-6-18-19(11-15)22(28)26(21(18)27)16-7-9-25(10-8-16)13-14-12-24-20-4-2-1-3-17(14)20/h1-6,11-12,16,24H,7-10,13,23H2.
What are the key properties of 5-amino-2-[1-(1H-indol-3-ylmethyl)piperidin-4-yl]isoindole-1,3-dione?
5-amino-2-[1-(1H-indol-3-ylmethyl)piperidin-4-yl]isoindole-1,3-dione has a molecular weight of 374.44 g/mol, XLogP of 3.01, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2-[1-(1H-indol-3-ylmethyl)piperidin-4-yl]isoindole-1,3-dione is sourced from PubChem (CID 20568894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).