8-bromo-4-(3,4-dihydro-1H-isoquinolin-2-yl)-5H-pyrimido[5,4-b]indole

C19H15BrN4 — CID 3773351

IUPAC8-bromo-4-(3,4-dihydro-1H-isoquinolin-2-yl)-5H-pyrimido[5,4-b]indole
SMILESBrc1ccc2[nH]c3c(N4CCc5ccccc5C4)ncnc3c2c1
InChIInChI=1S/C19H15BrN4/c20-14-5-6-16-15(9-14)17-18(23-16)19(22-11-21-17)24-8-7-12-3-1-2-4-13(12)10-24/h1-6,9,11,23H,7-8,10H2
InChIKeyAHJWDZVAOCDVBU-UHFFFAOYSA-N
MW379.26 g/mol
LogP4.44
Rot. Bonds1

About 8-bromo-4-(3,4-dihydro-1H-isoquinolin-2-yl)-5H-pyrimido[5,4-b]indole

8-bromo-4-(3,4-dihydro-1H-isoquinolin-2-yl)-5H-pyrimido[5,4-b]indole (PubChem CID 3773351) has the molecular formula C19H15BrN4 and a molecular weight of 379.26 g/mol. Its IUPAC name is 8-bromo-4-(3,4-dihydro-1H-isoquinolin-2-yl)-5H-pyrimido[5,4-b]indole.

Molecular Properties

Compound Name8-bromo-4-(3,4-dihydro-1H-isoquinolin-2-yl)-5H-pyrimido[5,4-b]indole
PubChem CID3773351
Molecular FormulaC19H15BrN4
Molecular Weight379.26 g/mol
Exact Mass378.05
IUPAC Name8-bromo-4-(3,4-dihydro-1H-isoquinolin-2-yl)-5H-pyrimido[5,4-b]indole
SMILESBrc1ccc2[nH]c3c(N4CCc5ccccc5C4)ncnc3c2c1
InChIInChI=1S/C19H15BrN4/c20-14-5-6-16-15(9-14)17-18(23-16)19(22-11-21-17)24-8-7-12-3-1-2-4-13(12)10-24/h1-6,9,11,23H,7-8,10H2
InChIKeyAHJWDZVAOCDVBU-UHFFFAOYSA-N
XLogP4.44
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.26
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 8-bromo-4-(3,4-dihydro-1H-isoquinolin-2-yl)-5H-pyrimido[5,4-b]indole?
The IUPAC name of 8-bromo-4-(3,4-dihydro-1H-isoquinolin-2-yl)-5H-pyrimido[5,4-b]indole (CID 3773351) is 8-bromo-4-(3,4-dihydro-1H-isoquinolin-2-yl)-5H-pyrimido[5,4-b]indole.
What is the SMILES notation for 8-bromo-4-(3,4-dihydro-1H-isoquinolin-2-yl)-5H-pyrimido[5,4-b]indole?
The canonical SMILES for 8-bromo-4-(3,4-dihydro-1H-isoquinolin-2-yl)-5H-pyrimido[5,4-b]indole is Brc1ccc2[nH]c3c(N4CCc5ccccc5C4)ncnc3c2c1.
What is the InChIKey of 8-bromo-4-(3,4-dihydro-1H-isoquinolin-2-yl)-5H-pyrimido[5,4-b]indole?
The InChIKey is AHJWDZVAOCDVBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15BrN4/c20-14-5-6-16-15(9-14)17-18(23-16)19(22-11-21-17)24-8-7-12-3-1-2-4-13(12)10-24/h1-6,9,11,23H,7-8,10H2.
What are the key properties of 8-bromo-4-(3,4-dihydro-1H-isoquinolin-2-yl)-5H-pyrimido[5,4-b]indole?
8-bromo-4-(3,4-dihydro-1H-isoquinolin-2-yl)-5H-pyrimido[5,4-b]indole has a molecular weight of 379.26 g/mol, XLogP of 4.44, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-bromo-4-(3,4-dihydro-1H-isoquinolin-2-yl)-5H-pyrimido[5,4-b]indole is sourced from PubChem (CID 3773351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).