1-(2,3-dihydroindol-1-yl)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-2-imidazol-1-ylbutane-1,4-dione

C24H24N4O2 — CID 3243991

IUPAC1-(2,3-dihydroindol-1-yl)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-2-imidazol-1-ylbutane-1,4-dione
SMILESO=C(CC(C(=O)N1CCc2ccccc21)n1ccnc1)N1CCc2ccccc2C1
InChIInChI=1S/C24H24N4O2/c29-23(26-12-9-18-5-1-2-7-20(18)16-26)15-22(27-14-11-25-17-27)24(30)28-13-10-19-6-3-4-8-21(19)28/h1-8,11,14,17,22H,9-10,12-13,15-16H2
InChIKeyIHKBKXDYLIOHHT-UHFFFAOYSA-N
MW400.48 g/mol
LogP2.99
Rot. Bonds4

About 1-(2,3-dihydroindol-1-yl)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-2-imidazol-1-ylbutane-1,4-dione

1-(2,3-dihydroindol-1-yl)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-2-imidazol-1-ylbutane-1,4-dione (PubChem CID 3243991) has the molecular formula C24H24N4O2 and a molecular weight of 400.48 g/mol. Its IUPAC name is 1-(2,3-dihydroindol-1-yl)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-2-imidazol-1-ylbutane-1,4-dione.

Molecular Properties

Compound Name1-(2,3-dihydroindol-1-yl)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-2-imidazol-1-ylbutane-1,4-dione
PubChem CID3243991
Molecular FormulaC24H24N4O2
Molecular Weight400.48 g/mol
Exact Mass400.19
IUPAC Name1-(2,3-dihydroindol-1-yl)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-2-imidazol-1-ylbutane-1,4-dione
SMILESO=C(CC(C(=O)N1CCc2ccccc21)n1ccnc1)N1CCc2ccccc2C1
InChIInChI=1S/C24H24N4O2/c29-23(26-12-9-18-5-1-2-7-20(18)16-26)15-22(27-14-11-25-17-27)24(30)28-13-10-19-6-3-4-8-21(19)28/h1-8,11,14,17,22H,9-10,12-13,15-16H2
InChIKeyIHKBKXDYLIOHHT-UHFFFAOYSA-N
XLogP2.99
TPSA58.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.48
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydroindol-1-yl)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-2-imidazol-1-ylbutane-1,4-dione?
The IUPAC name of 1-(2,3-dihydroindol-1-yl)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-2-imidazol-1-ylbutane-1,4-dione (CID 3243991) is 1-(2,3-dihydroindol-1-yl)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-2-imidazol-1-ylbutane-1,4-dione.
What is the SMILES notation for 1-(2,3-dihydroindol-1-yl)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-2-imidazol-1-ylbutane-1,4-dione?
The canonical SMILES for 1-(2,3-dihydroindol-1-yl)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-2-imidazol-1-ylbutane-1,4-dione is O=C(CC(C(=O)N1CCc2ccccc21)n1ccnc1)N1CCc2ccccc2C1.
What is the InChIKey of 1-(2,3-dihydroindol-1-yl)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-2-imidazol-1-ylbutane-1,4-dione?
The InChIKey is IHKBKXDYLIOHHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N4O2/c29-23(26-12-9-18-5-1-2-7-20(18)16-26)15-22(27-14-11-25-17-27)24(30)28-13-10-19-6-3-4-8-21(19)28/h1-8,11,14,17,22H,9-10,12-13,15-16H2.
What are the key properties of 1-(2,3-dihydroindol-1-yl)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-2-imidazol-1-ylbutane-1,4-dione?
1-(2,3-dihydroindol-1-yl)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-2-imidazol-1-ylbutane-1,4-dione has a molecular weight of 400.48 g/mol, XLogP of 2.99, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydroindol-1-yl)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-2-imidazol-1-ylbutane-1,4-dione is sourced from PubChem (CID 3243991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).