2-[2-(1H-indol-3-yl)acetyl]-N-(oxan-2-yloxy)-3,4-dihydro-1H-isoquinoline-6-carboxamide

C25H27N3O4 — CID 86656589

IUPAC2-[2-(1H-indol-3-yl)acetyl]-N-(oxan-2-yloxy)-3,4-dihydro-1H-isoquinoline-6-carboxamide
SMILESO=C(NOC1CCCCO1)c1ccc2c(c1)CCN(C(=O)Cc1c[nH]c3ccccc13)C2
InChIInChI=1S/C25H27N3O4/c29-23(14-20-15-26-22-6-2-1-5-21(20)22)28-11-10-17-13-18(8-9-19(17)16-28)25(30)27-32-24-7-3-4-12-31-24/h1-2,5-6,8-9,13,15,24,26H,3-4,7,10-12,14,16H2,(H,27,30)
InChIKeyRAMTXSBKFIZJKG-UHFFFAOYSA-N
MW433.51 g/mol
LogP3.48
Rot. Bonds5

About 2-[2-(1H-indol-3-yl)acetyl]-N-(oxan-2-yloxy)-3,4-dihydro-1H-isoquinoline-6-carboxamide

2-[2-(1H-indol-3-yl)acetyl]-N-(oxan-2-yloxy)-3,4-dihydro-1H-isoquinoline-6-carboxamide (PubChem CID 86656589) has the molecular formula C25H27N3O4 and a molecular weight of 433.51 g/mol. Its IUPAC name is 2-[2-(1H-indol-3-yl)acetyl]-N-(oxan-2-yloxy)-3,4-dihydro-1H-isoquinoline-6-carboxamide.

Molecular Properties

Compound Name2-[2-(1H-indol-3-yl)acetyl]-N-(oxan-2-yloxy)-3,4-dihydro-1H-isoquinoline-6-carboxamide
PubChem CID86656589
Molecular FormulaC25H27N3O4
Molecular Weight433.51 g/mol
Exact Mass433.20
IUPAC Name2-[2-(1H-indol-3-yl)acetyl]-N-(oxan-2-yloxy)-3,4-dihydro-1H-isoquinoline-6-carboxamide
SMILESO=C(NOC1CCCCO1)c1ccc2c(c1)CCN(C(=O)Cc1c[nH]c3ccccc13)C2
InChIInChI=1S/C25H27N3O4/c29-23(14-20-15-26-22-6-2-1-5-21(20)22)28-11-10-17-13-18(8-9-19(17)16-28)25(30)27-32-24-7-3-4-12-31-24/h1-2,5-6,8-9,13,15,24,26H,3-4,7,10-12,14,16H2,(H,27,30)
InChIKeyRAMTXSBKFIZJKG-UHFFFAOYSA-N
XLogP3.48
TPSA83.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.51
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-[2-(1H-indol-3-yl)acetyl]-N-(oxan-2-yloxy)-3,4-dihydro-1H-isoquinoline-6-carboxamide with MolForge

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Related Compounds

2-N-benzyl-6-N-(oxan-2-yloxy)-3,4-dihydro-1H-isoquinoline-2,6-dicarboxamide
CID 87188952
1-(7-amino-3,4-dihydro-1H-isoquinolin-2-yl)-2-(1H-indol-3-yl)ethanone
CID 28707231
5-(oxan-2-yloxycarbamoyl)-1,3-dihydroisoindole-2-carboxylic acid
CID 123685392
1-[4-[2-(1H-indol-3-yl)acetyl]piperazin-1-yl]-2-(oxan-2-yl)ethanone
CID 110611350
2-[2-(1H-indol-3-yl)acetyl]-N-methyl-3,4-dihydro-1H-isoquinoline-7-sulfonamide
CID 110644283
(2R)-2-acetamido-3-(1H-indol-3-yl)-N-[(2S)-oxan-2-yl]oxypropanamide
CID 94824186
1-[2-(1H-indol-3-yl)acetyl]piperidin-4-one
CID 28753763
1-(6-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-2-(5-fluoro-1H-indol-3-yl)ethanone
CID 127264792
oxan-2-yl 3-(1H-indol-3-yl)propanoate
CID 142492756
[(2S)-oxan-2-yl] 3-(1H-indol-3-yl)propanoate
CID 153373309
N-cyclopentyloxy-2-(1H-indol-3-yl)acetamide
CID 83202752
2-(1H-indol-3-yl)-N-(oxan-2-ylmethyl)acetamide
CID 47406454

Frequently Asked Questions

What is the IUPAC name of 2-[2-(1H-indol-3-yl)acetyl]-N-(oxan-2-yloxy)-3,4-dihydro-1H-isoquinoline-6-carboxamide?
The IUPAC name of 2-[2-(1H-indol-3-yl)acetyl]-N-(oxan-2-yloxy)-3,4-dihydro-1H-isoquinoline-6-carboxamide (CID 86656589) is 2-[2-(1H-indol-3-yl)acetyl]-N-(oxan-2-yloxy)-3,4-dihydro-1H-isoquinoline-6-carboxamide.
What is the SMILES notation for 2-[2-(1H-indol-3-yl)acetyl]-N-(oxan-2-yloxy)-3,4-dihydro-1H-isoquinoline-6-carboxamide?
The canonical SMILES for 2-[2-(1H-indol-3-yl)acetyl]-N-(oxan-2-yloxy)-3,4-dihydro-1H-isoquinoline-6-carboxamide is O=C(NOC1CCCCO1)c1ccc2c(c1)CCN(C(=O)Cc1c[nH]c3ccccc13)C2.
What is the InChIKey of 2-[2-(1H-indol-3-yl)acetyl]-N-(oxan-2-yloxy)-3,4-dihydro-1H-isoquinoline-6-carboxamide?
The InChIKey is RAMTXSBKFIZJKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N3O4/c29-23(14-20-15-26-22-6-2-1-5-21(20)22)28-11-10-17-13-18(8-9-19(17)16-28)25(30)27-32-24-7-3-4-12-31-24/h1-2,5-6,8-9,13,15,24,26H,3-4,7,10-12,14,16H2,(H,27,30).
What are the key properties of 2-[2-(1H-indol-3-yl)acetyl]-N-(oxan-2-yloxy)-3,4-dihydro-1H-isoquinoline-6-carboxamide?
2-[2-(1H-indol-3-yl)acetyl]-N-(oxan-2-yloxy)-3,4-dihydro-1H-isoquinoline-6-carboxamide has a molecular weight of 433.51 g/mol, XLogP of 3.48, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1H-indol-3-yl)acetyl]-N-(oxan-2-yloxy)-3,4-dihydro-1H-isoquinoline-6-carboxamide is sourced from PubChem (CID 86656589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).