1-benzyl-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-5,6,7,7a-tetrahydro-4H-indol-2-one

C26H28N2O2 — CID 91920308

IUPAC1-benzyl-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-5,6,7,7a-tetrahydro-4H-indol-2-one
SMILESO=C(CC1=C2CCCCC2N(Cc2ccccc2)C1=O)N1CCc2ccccc2C1
InChIInChI=1S/C26H28N2O2/c29-25(27-15-14-20-10-4-5-11-21(20)18-27)16-23-22-12-6-7-13-24(22)28(26(23)30)17-19-8-2-1-3-9-19/h1-5,8-11,24H,6-7,12-18H2
InChIKeyMXBXMOHIBZGTJS-UHFFFAOYSA-N
MW400.52 g/mol
LogP4.24
Rot. Bonds4

About 1-benzyl-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-5,6,7,7a-tetrahydro-4H-indol-2-one

1-benzyl-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-5,6,7,7a-tetrahydro-4H-indol-2-one (PubChem CID 91920308) has the molecular formula C26H28N2O2 and a molecular weight of 400.52 g/mol. Its IUPAC name is 1-benzyl-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-5,6,7,7a-tetrahydro-4H-indol-2-one.

Molecular Properties

Compound Name1-benzyl-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-5,6,7,7a-tetrahydro-4H-indol-2-one
PubChem CID91920308
Molecular FormulaC26H28N2O2
Molecular Weight400.52 g/mol
Exact Mass400.22
IUPAC Name1-benzyl-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-5,6,7,7a-tetrahydro-4H-indol-2-one
SMILESO=C(CC1=C2CCCCC2N(Cc2ccccc2)C1=O)N1CCc2ccccc2C1
InChIInChI=1S/C26H28N2O2/c29-25(27-15-14-20-10-4-5-11-21(20)18-27)16-23-22-12-6-7-13-24(22)28(26(23)30)17-19-8-2-1-3-9-19/h1-5,8-11,24H,6-7,12-18H2
InChIKeyMXBXMOHIBZGTJS-UHFFFAOYSA-N
XLogP4.24
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.52
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-5,6,7,7a-tetrahydro-4H-indol-2-one?
The IUPAC name of 1-benzyl-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-5,6,7,7a-tetrahydro-4H-indol-2-one (CID 91920308) is 1-benzyl-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-5,6,7,7a-tetrahydro-4H-indol-2-one.
What is the SMILES notation for 1-benzyl-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-5,6,7,7a-tetrahydro-4H-indol-2-one?
The canonical SMILES for 1-benzyl-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-5,6,7,7a-tetrahydro-4H-indol-2-one is O=C(CC1=C2CCCCC2N(Cc2ccccc2)C1=O)N1CCc2ccccc2C1.
What is the InChIKey of 1-benzyl-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-5,6,7,7a-tetrahydro-4H-indol-2-one?
The InChIKey is MXBXMOHIBZGTJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N2O2/c29-25(27-15-14-20-10-4-5-11-21(20)18-27)16-23-22-12-6-7-13-24(22)28(26(23)30)17-19-8-2-1-3-9-19/h1-5,8-11,24H,6-7,12-18H2.
What are the key properties of 1-benzyl-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-5,6,7,7a-tetrahydro-4H-indol-2-one?
1-benzyl-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-5,6,7,7a-tetrahydro-4H-indol-2-one has a molecular weight of 400.52 g/mol, XLogP of 4.24, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-5,6,7,7a-tetrahydro-4H-indol-2-one is sourced from PubChem (CID 91920308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).