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

C27H24FN3O3 — CID 53026416

IUPAC3-[2-(3,4-dimethoxyphenyl)ethyl]-5-[(4-fluorophenyl)methyl]pyrimido[5,4-b]indol-4-one
SMILESCOc1ccc(CCn2cnc3c4ccccc4n(Cc4ccc(F)cc4)c3c2=O)cc1OC
InChIInChI=1S/C27H24FN3O3/c1-33-23-12-9-18(15-24(23)34-2)13-14-30-17-29-25-21-5-3-4-6-22(21)31(26(25)27(30)32)16-19-7-10-20(28)11-8-19/h3-12,15,17H,13-14,16H2,1-2H3
InChIKeyLFOZMNQBPRPNTH-UHFFFAOYSA-N
MW457.51 g/mol
LogP4.80
Rot. Bonds7

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

3-[2-(3,4-dimethoxyphenyl)ethyl]-5-[(4-fluorophenyl)methyl]pyrimido[5,4-b]indol-4-one (PubChem CID 53026416) has the molecular formula C27H24FN3O3 and a molecular weight of 457.51 g/mol. Its IUPAC name is 3-[2-(3,4-dimethoxyphenyl)ethyl]-5-[(4-fluorophenyl)methyl]pyrimido[5,4-b]indol-4-one.

Molecular Properties

Compound Name3-[2-(3,4-dimethoxyphenyl)ethyl]-5-[(4-fluorophenyl)methyl]pyrimido[5,4-b]indol-4-one
PubChem CID53026416
Molecular FormulaC27H24FN3O3
Molecular Weight457.51 g/mol
Exact Mass457.18
IUPAC Name3-[2-(3,4-dimethoxyphenyl)ethyl]-5-[(4-fluorophenyl)methyl]pyrimido[5,4-b]indol-4-one
SMILESCOc1ccc(CCn2cnc3c4ccccc4n(Cc4ccc(F)cc4)c3c2=O)cc1OC
InChIInChI=1S/C27H24FN3O3/c1-33-23-12-9-18(15-24(23)34-2)13-14-30-17-29-25-21-5-3-4-6-22(21)31(26(25)27(30)32)16-19-7-10-20(28)11-8-19/h3-12,15,17H,13-14,16H2,1-2H3
InChIKeyLFOZMNQBPRPNTH-UHFFFAOYSA-N
XLogP4.80
TPSA58.28 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.51
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(3,4-dimethoxyphenyl)ethyl]-5-[(4-fluorophenyl)methyl]pyrimido[5,4-b]indol-4-one?
The IUPAC name of 3-[2-(3,4-dimethoxyphenyl)ethyl]-5-[(4-fluorophenyl)methyl]pyrimido[5,4-b]indol-4-one (CID 53026416) is 3-[2-(3,4-dimethoxyphenyl)ethyl]-5-[(4-fluorophenyl)methyl]pyrimido[5,4-b]indol-4-one.
What is the SMILES notation for 3-[2-(3,4-dimethoxyphenyl)ethyl]-5-[(4-fluorophenyl)methyl]pyrimido[5,4-b]indol-4-one?
The canonical SMILES for 3-[2-(3,4-dimethoxyphenyl)ethyl]-5-[(4-fluorophenyl)methyl]pyrimido[5,4-b]indol-4-one is COc1ccc(CCn2cnc3c4ccccc4n(Cc4ccc(F)cc4)c3c2=O)cc1OC.
What is the InChIKey of 3-[2-(3,4-dimethoxyphenyl)ethyl]-5-[(4-fluorophenyl)methyl]pyrimido[5,4-b]indol-4-one?
The InChIKey is LFOZMNQBPRPNTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24FN3O3/c1-33-23-12-9-18(15-24(23)34-2)13-14-30-17-29-25-21-5-3-4-6-22(21)31(26(25)27(30)32)16-19-7-10-20(28)11-8-19/h3-12,15,17H,13-14,16H2,1-2H3.
What are the key properties of 3-[2-(3,4-dimethoxyphenyl)ethyl]-5-[(4-fluorophenyl)methyl]pyrimido[5,4-b]indol-4-one?
3-[2-(3,4-dimethoxyphenyl)ethyl]-5-[(4-fluorophenyl)methyl]pyrimido[5,4-b]indol-4-one has a molecular weight of 457.51 g/mol, XLogP of 4.80, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3,4-dimethoxyphenyl)ethyl]-5-[(4-fluorophenyl)methyl]pyrimido[5,4-b]indol-4-one is sourced from PubChem (CID 53026416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).