6,7-dimethoxy-3-[2-(5-methoxy-1H-indol-3-yl)ethyl]-4-oxoquinazoline-2-carbonitrile

C22H20N4O4 — CID 101176856

IUPAC6,7-dimethoxy-3-[2-(5-methoxy-1H-indol-3-yl)ethyl]-4-oxoquinazoline-2-carbonitrile
SMILESCOc1ccc2[nH]cc(CCn3c(C#N)nc4cc(OC)c(OC)cc4c3=O)c2c1
InChIInChI=1S/C22H20N4O4/c1-28-14-4-5-17-15(8-14)13(12-24-17)6-7-26-21(11-23)25-18-10-20(30-3)19(29-2)9-16(18)22(26)27/h4-5,8-10,12,24H,6-7H2,1-3H3
InChIKeyBWVDFRIIFLTSGA-UHFFFAOYSA-N
MW404.43 g/mol
LogP3.02
Rot. Bonds6

About 6,7-dimethoxy-3-[2-(5-methoxy-1H-indol-3-yl)ethyl]-4-oxoquinazoline-2-carbonitrile

6,7-dimethoxy-3-[2-(5-methoxy-1H-indol-3-yl)ethyl]-4-oxoquinazoline-2-carbonitrile (PubChem CID 101176856) has the molecular formula C22H20N4O4 and a molecular weight of 404.43 g/mol. Its IUPAC name is 6,7-dimethoxy-3-[2-(5-methoxy-1H-indol-3-yl)ethyl]-4-oxoquinazoline-2-carbonitrile.

Molecular Properties

Compound Name6,7-dimethoxy-3-[2-(5-methoxy-1H-indol-3-yl)ethyl]-4-oxoquinazoline-2-carbonitrile
PubChem CID101176856
Molecular FormulaC22H20N4O4
Molecular Weight404.43 g/mol
Exact Mass404.15
IUPAC Name6,7-dimethoxy-3-[2-(5-methoxy-1H-indol-3-yl)ethyl]-4-oxoquinazoline-2-carbonitrile
SMILESCOc1ccc2[nH]cc(CCn3c(C#N)nc4cc(OC)c(OC)cc4c3=O)c2c1
InChIInChI=1S/C22H20N4O4/c1-28-14-4-5-17-15(8-14)13(12-24-17)6-7-26-21(11-23)25-18-10-20(30-3)19(29-2)9-16(18)22(26)27/h4-5,8-10,12,24H,6-7H2,1-3H3
InChIKeyBWVDFRIIFLTSGA-UHFFFAOYSA-N
XLogP3.02
TPSA102.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.43
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

1-[2-(5-methoxy-1H-indol-3-yl)ethyl]pyrrole-2,5-diol
CID 123758816
1-[2-(5-methoxy-1H-indol-3-yl)ethyl]piperidine-2,6-dione
CID 23283702
2-[3-(5-methoxy-1H-indol-3-yl)propyl]isoindole-1,3-dione
CID 906584
3-[2-(2,4-dimethylazetidin-1-yl)ethyl]-5-methoxy-1H-indole
CID 170277434
3-[2-(1H-indol-3-yl)ethyl]-2-methoxyquinazolin-4-one
CID 86115872
5-methoxy-3-[2-(4-nitropyrazol-1-yl)ethyl]-1H-indole
CID 86704213
(4S)-4-(4-hydroxy-3-methoxyphenyl)-5-[2-(5-methoxy-1H-indol-3-yl)ethyl]-3-(4-methoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 42536662
(2S)-3-acetyl-4-hydroxy-1-[2-(5-methoxy-1H-indol-3-yl)ethyl]-2-(4-methoxyphenyl)-2H-pyrrol-5-one
CID 40713736
1-[2-(5-methoxy-1H-indol-3-yl)ethyl]piperidine-3,5-diamine
CID 102230597
4-(chloromethyl)-1-[2-(5-methoxy-1H-indol-3-yl)ethyl]pyrrolidin-2-one
CID 168507488
4-[2-(5-methoxy-1H-indol-3-yl)ethylamino]benzene-1,2-dicarbonitrile
CID 24850006
3-(2-ethoxyethyl)-5-methoxy-1H-indole
CID 167475271

Frequently Asked Questions

What is the IUPAC name of 6,7-dimethoxy-3-[2-(5-methoxy-1H-indol-3-yl)ethyl]-4-oxoquinazoline-2-carbonitrile?
The IUPAC name of 6,7-dimethoxy-3-[2-(5-methoxy-1H-indol-3-yl)ethyl]-4-oxoquinazoline-2-carbonitrile (CID 101176856) is 6,7-dimethoxy-3-[2-(5-methoxy-1H-indol-3-yl)ethyl]-4-oxoquinazoline-2-carbonitrile.
What is the SMILES notation for 6,7-dimethoxy-3-[2-(5-methoxy-1H-indol-3-yl)ethyl]-4-oxoquinazoline-2-carbonitrile?
The canonical SMILES for 6,7-dimethoxy-3-[2-(5-methoxy-1H-indol-3-yl)ethyl]-4-oxoquinazoline-2-carbonitrile is COc1ccc2[nH]cc(CCn3c(C#N)nc4cc(OC)c(OC)cc4c3=O)c2c1.
What is the InChIKey of 6,7-dimethoxy-3-[2-(5-methoxy-1H-indol-3-yl)ethyl]-4-oxoquinazoline-2-carbonitrile?
The InChIKey is BWVDFRIIFLTSGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N4O4/c1-28-14-4-5-17-15(8-14)13(12-24-17)6-7-26-21(11-23)25-18-10-20(30-3)19(29-2)9-16(18)22(26)27/h4-5,8-10,12,24H,6-7H2,1-3H3.
What are the key properties of 6,7-dimethoxy-3-[2-(5-methoxy-1H-indol-3-yl)ethyl]-4-oxoquinazoline-2-carbonitrile?
6,7-dimethoxy-3-[2-(5-methoxy-1H-indol-3-yl)ethyl]-4-oxoquinazoline-2-carbonitrile has a molecular weight of 404.43 g/mol, XLogP of 3.02, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-dimethoxy-3-[2-(5-methoxy-1H-indol-3-yl)ethyl]-4-oxoquinazoline-2-carbonitrile is sourced from PubChem (CID 101176856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).