6-(1,3-benzodioxol-5-yl)-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]quinazolin-4-amine

C26H22N4O3 — CID 3233257

IUPAC6-(1,3-benzodioxol-5-yl)-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]quinazolin-4-amine
SMILESCOc1ccc2[nH]cc(CCNc3ncnc4ccc(-c5ccc6c(c5)OCO6)cc34)c2c1
InChIInChI=1S/C26H22N4O3/c1-31-19-4-6-22-20(12-19)18(13-28-22)8-9-27-26-21-10-16(2-5-23(21)29-14-30-26)17-3-7-24-25(11-17)33-15-32-24/h2-7,10-14,28H,8-9,15H2,1H3,(H,27,29,30)
InChIKeyAEAHYOFRSUJAJS-UHFFFAOYSA-N
MW438.49 g/mol
LogP5.17
Rot. Bonds6

About 6-(1,3-benzodioxol-5-yl)-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]quinazolin-4-amine

6-(1,3-benzodioxol-5-yl)-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]quinazolin-4-amine (PubChem CID 3233257) has the molecular formula C26H22N4O3 and a molecular weight of 438.49 g/mol. Its IUPAC name is 6-(1,3-benzodioxol-5-yl)-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]quinazolin-4-amine.

Molecular Properties

Compound Name6-(1,3-benzodioxol-5-yl)-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]quinazolin-4-amine
PubChem CID3233257
Molecular FormulaC26H22N4O3
Molecular Weight438.49 g/mol
Exact Mass438.17
IUPAC Name6-(1,3-benzodioxol-5-yl)-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]quinazolin-4-amine
SMILESCOc1ccc2[nH]cc(CCNc3ncnc4ccc(-c5ccc6c(c5)OCO6)cc34)c2c1
InChIInChI=1S/C26H22N4O3/c1-31-19-4-6-22-20(12-19)18(13-28-22)8-9-27-26-21-10-16(2-5-23(21)29-14-30-26)17-3-7-24-25(11-17)33-15-32-24/h2-7,10-14,28H,8-9,15H2,1H3,(H,27,29,30)
InChIKeyAEAHYOFRSUJAJS-UHFFFAOYSA-N
XLogP5.17
TPSA81.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.49
LogP ≤ 55.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-(1,3-benzodioxol-5-yl)-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]quinazolin-4-amine?
The IUPAC name of 6-(1,3-benzodioxol-5-yl)-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]quinazolin-4-amine (CID 3233257) is 6-(1,3-benzodioxol-5-yl)-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]quinazolin-4-amine.
What is the SMILES notation for 6-(1,3-benzodioxol-5-yl)-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]quinazolin-4-amine?
The canonical SMILES for 6-(1,3-benzodioxol-5-yl)-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]quinazolin-4-amine is COc1ccc2[nH]cc(CCNc3ncnc4ccc(-c5ccc6c(c5)OCO6)cc34)c2c1.
What is the InChIKey of 6-(1,3-benzodioxol-5-yl)-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]quinazolin-4-amine?
The InChIKey is AEAHYOFRSUJAJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N4O3/c1-31-19-4-6-22-20(12-19)18(13-28-22)8-9-27-26-21-10-16(2-5-23(21)29-14-30-26)17-3-7-24-25(11-17)33-15-32-24/h2-7,10-14,28H,8-9,15H2,1H3,(H,27,29,30).
What are the key properties of 6-(1,3-benzodioxol-5-yl)-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]quinazolin-4-amine?
6-(1,3-benzodioxol-5-yl)-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]quinazolin-4-amine has a molecular weight of 438.49 g/mol, XLogP of 5.17, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1,3-benzodioxol-5-yl)-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]quinazolin-4-amine is sourced from PubChem (CID 3233257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).