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

C27H23ClFN3O3 — CID 53026492

IUPAC5-[(2-chlorophenyl)methyl]-3-[2-(3,4-dimethoxyphenyl)ethyl]-8-fluoropyrimido[5,4-b]indol-4-one
SMILESCOc1ccc(CCn2cnc3c4cc(F)ccc4n(Cc4ccccc4Cl)c3c2=O)cc1OC
InChIInChI=1S/C27H23ClFN3O3/c1-34-23-10-7-17(13-24(23)35-2)11-12-31-16-30-25-20-14-19(29)8-9-22(20)32(26(25)27(31)33)15-18-5-3-4-6-21(18)28/h3-10,13-14,16H,11-12,15H2,1-2H3
InChIKeyNRBAMAQJMFLYGP-UHFFFAOYSA-N
MW491.95 g/mol
LogP5.45
Rot. Bonds7

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

5-[(2-chlorophenyl)methyl]-3-[2-(3,4-dimethoxyphenyl)ethyl]-8-fluoropyrimido[5,4-b]indol-4-one (PubChem CID 53026492) has the molecular formula C27H23ClFN3O3 and a molecular weight of 491.95 g/mol. Its IUPAC name is 5-[(2-chlorophenyl)methyl]-3-[2-(3,4-dimethoxyphenyl)ethyl]-8-fluoropyrimido[5,4-b]indol-4-one.

Molecular Properties

Compound Name5-[(2-chlorophenyl)methyl]-3-[2-(3,4-dimethoxyphenyl)ethyl]-8-fluoropyrimido[5,4-b]indol-4-one
PubChem CID53026492
Molecular FormulaC27H23ClFN3O3
Molecular Weight491.95 g/mol
Exact Mass491.14
IUPAC Name5-[(2-chlorophenyl)methyl]-3-[2-(3,4-dimethoxyphenyl)ethyl]-8-fluoropyrimido[5,4-b]indol-4-one
SMILESCOc1ccc(CCn2cnc3c4cc(F)ccc4n(Cc4ccccc4Cl)c3c2=O)cc1OC
InChIInChI=1S/C27H23ClFN3O3/c1-34-23-10-7-17(13-24(23)35-2)11-12-31-16-30-25-20-14-19(29)8-9-22(20)32(26(25)27(31)33)15-18-5-3-4-6-21(18)28/h3-10,13-14,16H,11-12,15H2,1-2H3
InChIKeyNRBAMAQJMFLYGP-UHFFFAOYSA-N
XLogP5.45
TPSA58.28 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.95
LogP ≤ 55.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-[2-(3,4-dimethoxyphenyl)ethyl]-5-[(4-fluorophenyl)methyl]pyrimido[5,4-b]indol-4-one
CID 53026416
5-[(3-bromophenyl)methyl]-3-[2-(3,4-dimethoxyphenyl)ethyl]-8-fluoropyrimido[5,4-b]indol-4-one
CID 53026503
5-benzyl-3-[2-(3,4-dimethoxyphenyl)ethyl]pyrimido[5,4-b]indol-4-one
CID 53026415
3-[2-(3,4-dimethoxyphenyl)ethyl]-8-methyl-5-[(3-methylphenyl)methyl]pyrimido[5,4-b]indol-4-one
CID 53026604
3-[2-(3,4-dimethoxyphenyl)ethyl]-5-[(3-methoxyphenyl)methyl]pyrimido[5,4-b]indol-4-one
CID 53026420
5-[(2-chlorophenyl)methyl]-8-fluoro-3-[(1S)-1-phenylethyl]pyrimido[5,4-b]indol-4-one
CID 92746413
3-[2-(3,4-dimethoxyphenyl)ethyl]-5-[[3-(trifluoromethyl)phenyl]methyl]pyrimido[5,4-b]indol-4-one
CID 53026419
5-[(4-fluorophenyl)methyl]-8-methyl-3-(2-phenylethyl)pyrimido[5,4-b]indol-4-one
CID 53026598
5-benzyl-8-fluoro-3-[(4-fluorophenyl)methyl]pyrimido[5,4-b]indol-4-one
CID 53026464
3-benzyl-5-[(2-chloro-4-fluorophenyl)methyl]pyrimido[5,4-b]indol-4-one
CID 53026370
3,5-bis[(2-chlorophenyl)methyl]pyrimido[5,4-b]indol-4-one
CID 53026433
2-(3-benzyl-8-fluoro-4-oxopyrimido[5,4-b]indol-5-yl)-N-[(2,3-dimethoxyphenyl)methyl]acetamide
CID 53026122

Frequently Asked Questions

What is the IUPAC name of 5-[(2-chlorophenyl)methyl]-3-[2-(3,4-dimethoxyphenyl)ethyl]-8-fluoropyrimido[5,4-b]indol-4-one?
The IUPAC name of 5-[(2-chlorophenyl)methyl]-3-[2-(3,4-dimethoxyphenyl)ethyl]-8-fluoropyrimido[5,4-b]indol-4-one (CID 53026492) is 5-[(2-chlorophenyl)methyl]-3-[2-(3,4-dimethoxyphenyl)ethyl]-8-fluoropyrimido[5,4-b]indol-4-one.
What is the SMILES notation for 5-[(2-chlorophenyl)methyl]-3-[2-(3,4-dimethoxyphenyl)ethyl]-8-fluoropyrimido[5,4-b]indol-4-one?
The canonical SMILES for 5-[(2-chlorophenyl)methyl]-3-[2-(3,4-dimethoxyphenyl)ethyl]-8-fluoropyrimido[5,4-b]indol-4-one is COc1ccc(CCn2cnc3c4cc(F)ccc4n(Cc4ccccc4Cl)c3c2=O)cc1OC.
What is the InChIKey of 5-[(2-chlorophenyl)methyl]-3-[2-(3,4-dimethoxyphenyl)ethyl]-8-fluoropyrimido[5,4-b]indol-4-one?
The InChIKey is NRBAMAQJMFLYGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23ClFN3O3/c1-34-23-10-7-17(13-24(23)35-2)11-12-31-16-30-25-20-14-19(29)8-9-22(20)32(26(25)27(31)33)15-18-5-3-4-6-21(18)28/h3-10,13-14,16H,11-12,15H2,1-2H3.
What are the key properties of 5-[(2-chlorophenyl)methyl]-3-[2-(3,4-dimethoxyphenyl)ethyl]-8-fluoropyrimido[5,4-b]indol-4-one?
5-[(2-chlorophenyl)methyl]-3-[2-(3,4-dimethoxyphenyl)ethyl]-8-fluoropyrimido[5,4-b]indol-4-one has a molecular weight of 491.95 g/mol, XLogP of 5.45, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-chlorophenyl)methyl]-3-[2-(3,4-dimethoxyphenyl)ethyl]-8-fluoropyrimido[5,4-b]indol-4-one is sourced from PubChem (CID 53026492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).