8-methoxy-5-methyl-3-(2-pyrrolidin-1-ylethyl)pyrimido[5,4-b]indol-4-one

C18H22N4O2 — CID 667011

IUPAC8-methoxy-5-methyl-3-(2-pyrrolidin-1-ylethyl)pyrimido[5,4-b]indol-4-one
SMILESCOc1ccc2c(c1)c1ncn(CCN3CCCC3)c(=O)c1n2C
InChIInChI=1S/C18H22N4O2/c1-20-15-6-5-13(24-2)11-14(15)16-17(20)18(23)22(12-19-16)10-9-21-7-3-4-8-21/h5-6,11-12H,3-4,7-10H2,1-2H3
InChIKeyMJOQUPBJAFHXSW-UHFFFAOYSA-N
MW326.40 g/mol
LogP1.99
Rot. Bonds4

About 8-methoxy-5-methyl-3-(2-pyrrolidin-1-ylethyl)pyrimido[5,4-b]indol-4-one

8-methoxy-5-methyl-3-(2-pyrrolidin-1-ylethyl)pyrimido[5,4-b]indol-4-one (PubChem CID 667011) has the molecular formula C18H22N4O2 and a molecular weight of 326.40 g/mol. Its IUPAC name is 8-methoxy-5-methyl-3-(2-pyrrolidin-1-ylethyl)pyrimido[5,4-b]indol-4-one.

Molecular Properties

Compound Name8-methoxy-5-methyl-3-(2-pyrrolidin-1-ylethyl)pyrimido[5,4-b]indol-4-one
PubChem CID667011
Molecular FormulaC18H22N4O2
Molecular Weight326.40 g/mol
Exact Mass326.17
IUPAC Name8-methoxy-5-methyl-3-(2-pyrrolidin-1-ylethyl)pyrimido[5,4-b]indol-4-one
SMILESCOc1ccc2c(c1)c1ncn(CCN3CCCC3)c(=O)c1n2C
InChIInChI=1S/C18H22N4O2/c1-20-15-6-5-13(24-2)11-14(15)16-17(20)18(23)22(12-19-16)10-9-21-7-3-4-8-21/h5-6,11-12H,3-4,7-10H2,1-2H3
InChIKeyMJOQUPBJAFHXSW-UHFFFAOYSA-N
XLogP1.99
TPSA52.29 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.40
LogP ≤ 51.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 8-methoxy-5-methyl-3-(2-pyrrolidin-1-ylethyl)pyrimido[5,4-b]indol-4-one?
The IUPAC name of 8-methoxy-5-methyl-3-(2-pyrrolidin-1-ylethyl)pyrimido[5,4-b]indol-4-one (CID 667011) is 8-methoxy-5-methyl-3-(2-pyrrolidin-1-ylethyl)pyrimido[5,4-b]indol-4-one.
What is the SMILES notation for 8-methoxy-5-methyl-3-(2-pyrrolidin-1-ylethyl)pyrimido[5,4-b]indol-4-one?
The canonical SMILES for 8-methoxy-5-methyl-3-(2-pyrrolidin-1-ylethyl)pyrimido[5,4-b]indol-4-one is COc1ccc2c(c1)c1ncn(CCN3CCCC3)c(=O)c1n2C.
What is the InChIKey of 8-methoxy-5-methyl-3-(2-pyrrolidin-1-ylethyl)pyrimido[5,4-b]indol-4-one?
The InChIKey is MJOQUPBJAFHXSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O2/c1-20-15-6-5-13(24-2)11-14(15)16-17(20)18(23)22(12-19-16)10-9-21-7-3-4-8-21/h5-6,11-12H,3-4,7-10H2,1-2H3.
What are the key properties of 8-methoxy-5-methyl-3-(2-pyrrolidin-1-ylethyl)pyrimido[5,4-b]indol-4-one?
8-methoxy-5-methyl-3-(2-pyrrolidin-1-ylethyl)pyrimido[5,4-b]indol-4-one has a molecular weight of 326.40 g/mol, XLogP of 1.99, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-methoxy-5-methyl-3-(2-pyrrolidin-1-ylethyl)pyrimido[5,4-b]indol-4-one is sourced from PubChem (CID 667011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).