2-(3,4-dihydro-1H-isoquinolin-2-yl)-5-(1-methylindol-5-yl)-1,3-benzoxazole

C25H21N3O — CID 45278630

IUPAC2-(3,4-dihydro-1H-isoquinolin-2-yl)-5-(1-methylindol-5-yl)-1,3-benzoxazole
SMILESCn1ccc2cc(-c3ccc4oc(N5CCc6ccccc6C5)nc4c3)ccc21
InChIInChI=1S/C25H21N3O/c1-27-12-10-20-14-18(6-8-23(20)27)19-7-9-24-22(15-19)26-25(29-24)28-13-11-17-4-2-3-5-21(17)16-28/h2-10,12,14-15H,11,13,16H2,1H3
InChIKeyOWRMBCYMIDLPFG-UHFFFAOYSA-N
MW379.46 g/mol
LogP5.55
Rot. Bonds2

About 2-(3,4-dihydro-1H-isoquinolin-2-yl)-5-(1-methylindol-5-yl)-1,3-benzoxazole

2-(3,4-dihydro-1H-isoquinolin-2-yl)-5-(1-methylindol-5-yl)-1,3-benzoxazole (PubChem CID 45278630) has the molecular formula C25H21N3O and a molecular weight of 379.46 g/mol. Its IUPAC name is 2-(3,4-dihydro-1H-isoquinolin-2-yl)-5-(1-methylindol-5-yl)-1,3-benzoxazole.

Molecular Properties

Compound Name2-(3,4-dihydro-1H-isoquinolin-2-yl)-5-(1-methylindol-5-yl)-1,3-benzoxazole
PubChem CID45278630
Molecular FormulaC25H21N3O
Molecular Weight379.46 g/mol
Exact Mass379.17
IUPAC Name2-(3,4-dihydro-1H-isoquinolin-2-yl)-5-(1-methylindol-5-yl)-1,3-benzoxazole
SMILESCn1ccc2cc(-c3ccc4oc(N5CCc6ccccc6C5)nc4c3)ccc21
InChIInChI=1S/C25H21N3O/c1-27-12-10-20-14-18(6-8-23(20)27)19-7-9-24-22(15-19)26-25(29-24)28-13-11-17-4-2-3-5-21(17)16-28/h2-10,12,14-15H,11,13,16H2,1H3
InChIKeyOWRMBCYMIDLPFG-UHFFFAOYSA-N
XLogP5.55
TPSA34.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.46
LogP ≤ 55.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dihydro-1H-isoquinolin-2-yl)-5-(1-methylindol-5-yl)-1,3-benzoxazole?
The IUPAC name of 2-(3,4-dihydro-1H-isoquinolin-2-yl)-5-(1-methylindol-5-yl)-1,3-benzoxazole (CID 45278630) is 2-(3,4-dihydro-1H-isoquinolin-2-yl)-5-(1-methylindol-5-yl)-1,3-benzoxazole.
What is the SMILES notation for 2-(3,4-dihydro-1H-isoquinolin-2-yl)-5-(1-methylindol-5-yl)-1,3-benzoxazole?
The canonical SMILES for 2-(3,4-dihydro-1H-isoquinolin-2-yl)-5-(1-methylindol-5-yl)-1,3-benzoxazole is Cn1ccc2cc(-c3ccc4oc(N5CCc6ccccc6C5)nc4c3)ccc21.
What is the InChIKey of 2-(3,4-dihydro-1H-isoquinolin-2-yl)-5-(1-methylindol-5-yl)-1,3-benzoxazole?
The InChIKey is OWRMBCYMIDLPFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N3O/c1-27-12-10-20-14-18(6-8-23(20)27)19-7-9-24-22(15-19)26-25(29-24)28-13-11-17-4-2-3-5-21(17)16-28/h2-10,12,14-15H,11,13,16H2,1H3.
What are the key properties of 2-(3,4-dihydro-1H-isoquinolin-2-yl)-5-(1-methylindol-5-yl)-1,3-benzoxazole?
2-(3,4-dihydro-1H-isoquinolin-2-yl)-5-(1-methylindol-5-yl)-1,3-benzoxazole has a molecular weight of 379.46 g/mol, XLogP of 5.55, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dihydro-1H-isoquinolin-2-yl)-5-(1-methylindol-5-yl)-1,3-benzoxazole is sourced from PubChem (CID 45278630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).