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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Related Compounds

5-benzyl-3-[2-(3,4-dimethoxyphenyl)ethyl]pyrimido[5,4-b]indol-4-one
CID 53026415
3-[2-(3,4-dimethoxyphenyl)ethyl]-5-[[3-(trifluoromethyl)phenyl]methyl]pyrimido[5,4-b]indol-4-one
CID 53026419
3-[2-(3,4-dimethoxyphenyl)ethyl]-5-[(4-fluorophenyl)methyl]pyrimido[5,4-b]indol-4-one
CID 53026416
5-benzyl-3-[(3-methoxyphenyl)methyl]pyrimido[5,4-b]indol-4-one
CID 53026427
3-[2-(3,4-dimethoxyphenyl)ethyl]-8-methyl-5-[(3-methylphenyl)methyl]pyrimido[5,4-b]indol-4-one
CID 53026604
5-[(3-bromophenyl)methyl]-3-[2-(3,4-dimethoxyphenyl)ethyl]-8-fluoropyrimido[5,4-b]indol-4-one
CID 53026503
5-[(3-fluorophenyl)methyl]-3-[(4-methoxyphenyl)methyl]pyrimido[5,4-b]indol-4-one
CID 53026380
3-benzyl-5-[(3-methoxyphenyl)methyl]-8-methylpyrimido[5,4-b]indol-4-one
CID 53026559
5-[(2-chlorophenyl)methyl]-3-[2-(3,4-dimethoxyphenyl)ethyl]-8-fluoropyrimido[5,4-b]indol-4-one
CID 53026492
2-(3-benzyl-4-oxopyrimido[5,4-b]indol-5-yl)-N-(3,4-dimethoxyphenyl)acetamide
CID 27444693
3-[(4-fluorophenyl)methyl]-5-[(3-methylphenyl)methyl]pyrimido[5,4-b]indol-4-one
CID 53026390
3-[2-(3,4-dimethoxyphenyl)ethyl]-7-methoxy-5H-pyrimido[5,4-b]indol-4-one
CID 3756947

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).