N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)but-2-ynyl]-2-(1-methylindol-3-yl)acetamide

C24H25N3O — CID 71792770

IUPACN-[4-(3,4-dihydro-1H-isoquinolin-2-yl)but-2-ynyl]-2-(1-methylindol-3-yl)acetamide
SMILESCn1cc(CC(=O)NCC#CCN2CCc3ccccc3C2)c2ccccc21
InChIInChI=1S/C24H25N3O/c1-26-17-21(22-10-4-5-11-23(22)26)16-24(28)25-13-6-7-14-27-15-12-19-8-2-3-9-20(19)18-27/h2-5,8-11,17H,12-16,18H2,1H3,(H,25,28)
InChIKeyATPSLLFLFSJVHP-UHFFFAOYSA-N
MW371.48 g/mol
LogP2.90
Rot. Bonds4

About N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)but-2-ynyl]-2-(1-methylindol-3-yl)acetamide

N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)but-2-ynyl]-2-(1-methylindol-3-yl)acetamide (PubChem CID 71792770) has the molecular formula C24H25N3O and a molecular weight of 371.48 g/mol. Its IUPAC name is N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)but-2-ynyl]-2-(1-methylindol-3-yl)acetamide.

Molecular Properties

Compound NameN-[4-(3,4-dihydro-1H-isoquinolin-2-yl)but-2-ynyl]-2-(1-methylindol-3-yl)acetamide
PubChem CID71792770
Molecular FormulaC24H25N3O
Molecular Weight371.48 g/mol
Exact Mass371.20
IUPAC NameN-[4-(3,4-dihydro-1H-isoquinolin-2-yl)but-2-ynyl]-2-(1-methylindol-3-yl)acetamide
SMILESCn1cc(CC(=O)NCC#CCN2CCc3ccccc3C2)c2ccccc21
InChIInChI=1S/C24H25N3O/c1-26-17-21(22-10-4-5-11-23(22)26)16-24(28)25-13-6-7-14-27-15-12-19-8-2-3-9-20(19)18-27/h2-5,8-11,17H,12-16,18H2,1H3,(H,25,28)
InChIKeyATPSLLFLFSJVHP-UHFFFAOYSA-N
XLogP2.90
TPSA37.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.48
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)but-2-ynyl]-2-(1-methylindol-3-yl)acetamide?
The IUPAC name of N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)but-2-ynyl]-2-(1-methylindol-3-yl)acetamide (CID 71792770) is N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)but-2-ynyl]-2-(1-methylindol-3-yl)acetamide.
What is the SMILES notation for N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)but-2-ynyl]-2-(1-methylindol-3-yl)acetamide?
The canonical SMILES for N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)but-2-ynyl]-2-(1-methylindol-3-yl)acetamide is Cn1cc(CC(=O)NCC#CCN2CCc3ccccc3C2)c2ccccc21.
What is the InChIKey of N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)but-2-ynyl]-2-(1-methylindol-3-yl)acetamide?
The InChIKey is ATPSLLFLFSJVHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N3O/c1-26-17-21(22-10-4-5-11-23(22)26)16-24(28)25-13-6-7-14-27-15-12-19-8-2-3-9-20(19)18-27/h2-5,8-11,17H,12-16,18H2,1H3,(H,25,28).
What are the key properties of N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)but-2-ynyl]-2-(1-methylindol-3-yl)acetamide?
N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)but-2-ynyl]-2-(1-methylindol-3-yl)acetamide has a molecular weight of 371.48 g/mol, XLogP of 2.90, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)but-2-ynyl]-2-(1-methylindol-3-yl)acetamide is sourced from PubChem (CID 71792770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).