3-[2-(3,4-dimethoxyphenyl)ethyl]-5-[(3-methoxyphenyl)methyl]pyrimido[5,4-b]indol-4-one

C28H27N3O4 — CID 53026420

IUPAC3-[2-(3,4-dimethoxyphenyl)ethyl]-5-[(3-methoxyphenyl)methyl]pyrimido[5,4-b]indol-4-one
SMILESCOc1cccc(Cn2c3ccccc3c3ncn(CCc4ccc(OC)c(OC)c4)c(=O)c32)c1
InChIInChI=1S/C28H27N3O4/c1-33-21-8-6-7-20(15-21)17-31-23-10-5-4-9-22(23)26-27(31)28(32)30(18-29-26)14-13-19-11-12-24(34-2)25(16-19)35-3/h4-12,15-16,18H,13-14,17H2,1-3H3
InChIKeyGETMERJQMQRVCG-UHFFFAOYSA-N
MW469.54 g/mol
LogP4.67
Rot. Bonds8

About 3-[2-(3,4-dimethoxyphenyl)ethyl]-5-[(3-methoxyphenyl)methyl]pyrimido[5,4-b]indol-4-one

3-[2-(3,4-dimethoxyphenyl)ethyl]-5-[(3-methoxyphenyl)methyl]pyrimido[5,4-b]indol-4-one (PubChem CID 53026420) has the molecular formula C28H27N3O4 and a molecular weight of 469.54 g/mol. Its IUPAC name is 3-[2-(3,4-dimethoxyphenyl)ethyl]-5-[(3-methoxyphenyl)methyl]pyrimido[5,4-b]indol-4-one.

Molecular Properties

Compound Name3-[2-(3,4-dimethoxyphenyl)ethyl]-5-[(3-methoxyphenyl)methyl]pyrimido[5,4-b]indol-4-one
PubChem CID53026420
Molecular FormulaC28H27N3O4
Molecular Weight469.54 g/mol
Exact Mass469.20
IUPAC Name3-[2-(3,4-dimethoxyphenyl)ethyl]-5-[(3-methoxyphenyl)methyl]pyrimido[5,4-b]indol-4-one
SMILESCOc1cccc(Cn2c3ccccc3c3ncn(CCc4ccc(OC)c(OC)c4)c(=O)c32)c1
InChIInChI=1S/C28H27N3O4/c1-33-21-8-6-7-20(15-21)17-31-23-10-5-4-9-22(23)26-27(31)28(32)30(18-29-26)14-13-19-11-12-24(34-2)25(16-19)35-3/h4-12,15-16,18H,13-14,17H2,1-3H3
InChIKeyGETMERJQMQRVCG-UHFFFAOYSA-N
XLogP4.67
TPSA67.51 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.54
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(3,4-dimethoxyphenyl)ethyl]-5-[(3-methoxyphenyl)methyl]pyrimido[5,4-b]indol-4-one?
The IUPAC name of 3-[2-(3,4-dimethoxyphenyl)ethyl]-5-[(3-methoxyphenyl)methyl]pyrimido[5,4-b]indol-4-one (CID 53026420) is 3-[2-(3,4-dimethoxyphenyl)ethyl]-5-[(3-methoxyphenyl)methyl]pyrimido[5,4-b]indol-4-one.
What is the SMILES notation for 3-[2-(3,4-dimethoxyphenyl)ethyl]-5-[(3-methoxyphenyl)methyl]pyrimido[5,4-b]indol-4-one?
The canonical SMILES for 3-[2-(3,4-dimethoxyphenyl)ethyl]-5-[(3-methoxyphenyl)methyl]pyrimido[5,4-b]indol-4-one is COc1cccc(Cn2c3ccccc3c3ncn(CCc4ccc(OC)c(OC)c4)c(=O)c32)c1.
What is the InChIKey of 3-[2-(3,4-dimethoxyphenyl)ethyl]-5-[(3-methoxyphenyl)methyl]pyrimido[5,4-b]indol-4-one?
The InChIKey is GETMERJQMQRVCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N3O4/c1-33-21-8-6-7-20(15-21)17-31-23-10-5-4-9-22(23)26-27(31)28(32)30(18-29-26)14-13-19-11-12-24(34-2)25(16-19)35-3/h4-12,15-16,18H,13-14,17H2,1-3H3.
What are the key properties of 3-[2-(3,4-dimethoxyphenyl)ethyl]-5-[(3-methoxyphenyl)methyl]pyrimido[5,4-b]indol-4-one?
3-[2-(3,4-dimethoxyphenyl)ethyl]-5-[(3-methoxyphenyl)methyl]pyrimido[5,4-b]indol-4-one has a molecular weight of 469.54 g/mol, XLogP of 4.67, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3,4-dimethoxyphenyl)ethyl]-5-[(3-methoxyphenyl)methyl]pyrimido[5,4-b]indol-4-one is sourced from PubChem (CID 53026420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).