5-[(3-bromophenyl)methyl]-3-[2-(3,4-dimethoxyphenyl)ethyl]-8-fluoropyrimido[5,4-b]indol-4-one

C27H23BrFN3O3 — CID 53026503

IUPAC5-[(3-bromophenyl)methyl]-3-[2-(3,4-dimethoxyphenyl)ethyl]-8-fluoropyrimido[5,4-b]indol-4-one
SMILESCOc1ccc(CCn2cnc3c4cc(F)ccc4n(Cc4cccc(Br)c4)c3c2=O)cc1OC
InChIInChI=1S/C27H23BrFN3O3/c1-34-23-9-6-17(13-24(23)35-2)10-11-31-16-30-25-21-14-20(29)7-8-22(21)32(26(25)27(31)33)15-18-4-3-5-19(28)12-18/h3-9,12-14,16H,10-11,15H2,1-2H3
InChIKeyMVQNYULRXRUPIA-UHFFFAOYSA-N
MW536.40 g/mol
LogP5.56
Rot. Bonds7

About 5-[(3-bromophenyl)methyl]-3-[2-(3,4-dimethoxyphenyl)ethyl]-8-fluoropyrimido[5,4-b]indol-4-one

5-[(3-bromophenyl)methyl]-3-[2-(3,4-dimethoxyphenyl)ethyl]-8-fluoropyrimido[5,4-b]indol-4-one (PubChem CID 53026503) has the molecular formula C27H23BrFN3O3 and a molecular weight of 536.40 g/mol. Its IUPAC name is 5-[(3-bromophenyl)methyl]-3-[2-(3,4-dimethoxyphenyl)ethyl]-8-fluoropyrimido[5,4-b]indol-4-one.

Molecular Properties

Compound Name5-[(3-bromophenyl)methyl]-3-[2-(3,4-dimethoxyphenyl)ethyl]-8-fluoropyrimido[5,4-b]indol-4-one
PubChem CID53026503
Molecular FormulaC27H23BrFN3O3
Molecular Weight536.40 g/mol
Exact Mass535.09
IUPAC Name5-[(3-bromophenyl)methyl]-3-[2-(3,4-dimethoxyphenyl)ethyl]-8-fluoropyrimido[5,4-b]indol-4-one
SMILESCOc1ccc(CCn2cnc3c4cc(F)ccc4n(Cc4cccc(Br)c4)c3c2=O)cc1OC
InChIInChI=1S/C27H23BrFN3O3/c1-34-23-9-6-17(13-24(23)35-2)10-11-31-16-30-25-21-14-20(29)7-8-22(21)32(26(25)27(31)33)15-18-4-3-5-19(28)12-18/h3-9,12-14,16H,10-11,15H2,1-2H3
InChIKeyMVQNYULRXRUPIA-UHFFFAOYSA-N
XLogP5.56
TPSA58.28 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.40
LogP ≤ 55.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[(3-bromophenyl)methyl]-3-[2-(3,4-dimethoxyphenyl)ethyl]-8-fluoropyrimido[5,4-b]indol-4-one?
The IUPAC name of 5-[(3-bromophenyl)methyl]-3-[2-(3,4-dimethoxyphenyl)ethyl]-8-fluoropyrimido[5,4-b]indol-4-one (CID 53026503) is 5-[(3-bromophenyl)methyl]-3-[2-(3,4-dimethoxyphenyl)ethyl]-8-fluoropyrimido[5,4-b]indol-4-one.
What is the SMILES notation for 5-[(3-bromophenyl)methyl]-3-[2-(3,4-dimethoxyphenyl)ethyl]-8-fluoropyrimido[5,4-b]indol-4-one?
The canonical SMILES for 5-[(3-bromophenyl)methyl]-3-[2-(3,4-dimethoxyphenyl)ethyl]-8-fluoropyrimido[5,4-b]indol-4-one is COc1ccc(CCn2cnc3c4cc(F)ccc4n(Cc4cccc(Br)c4)c3c2=O)cc1OC.
What is the InChIKey of 5-[(3-bromophenyl)methyl]-3-[2-(3,4-dimethoxyphenyl)ethyl]-8-fluoropyrimido[5,4-b]indol-4-one?
The InChIKey is MVQNYULRXRUPIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23BrFN3O3/c1-34-23-9-6-17(13-24(23)35-2)10-11-31-16-30-25-21-14-20(29)7-8-22(21)32(26(25)27(31)33)15-18-4-3-5-19(28)12-18/h3-9,12-14,16H,10-11,15H2,1-2H3.
What are the key properties of 5-[(3-bromophenyl)methyl]-3-[2-(3,4-dimethoxyphenyl)ethyl]-8-fluoropyrimido[5,4-b]indol-4-one?
5-[(3-bromophenyl)methyl]-3-[2-(3,4-dimethoxyphenyl)ethyl]-8-fluoropyrimido[5,4-b]indol-4-one has a molecular weight of 536.40 g/mol, XLogP of 5.56, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-bromophenyl)methyl]-3-[2-(3,4-dimethoxyphenyl)ethyl]-8-fluoropyrimido[5,4-b]indol-4-one is sourced from PubChem (CID 53026503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).