3-(8-methyl-4-oxo-5H-pyrimido[5,4-b]indol-3-yl)-N-[2-[3-(trifluoromethyl)anilino]ethyl]propanamide

C23H22F3N5O2 — CID 170722062

IUPAC3-(8-methyl-4-oxo-5H-pyrimido[5,4-b]indol-3-yl)-N-[2-[3-(trifluoromethyl)anilino]ethyl]propanamide
SMILESCc1ccc2[nH]c3c(=O)n(CCC(=O)NCCNc4cccc(C(F)(F)F)c4)cnc3c2c1
InChIInChI=1S/C23H22F3N5O2/c1-14-5-6-18-17(11-14)20-21(30-18)22(33)31(13-29-20)10-7-19(32)28-9-8-27-16-4-2-3-15(12-16)23(24,25)26/h2-6,11-13,27,30H,7-10H2,1H3,(H,28,32)
InChIKeyKYVAUINXKOMMTH-UHFFFAOYSA-N
MW457.46 g/mol
LogP3.82
Rot. Bonds7

About 3-(8-methyl-4-oxo-5H-pyrimido[5,4-b]indol-3-yl)-N-[2-[3-(trifluoromethyl)anilino]ethyl]propanamide

3-(8-methyl-4-oxo-5H-pyrimido[5,4-b]indol-3-yl)-N-[2-[3-(trifluoromethyl)anilino]ethyl]propanamide (PubChem CID 170722062) has the molecular formula C23H22F3N5O2 and a molecular weight of 457.46 g/mol. Its IUPAC name is 3-(8-methyl-4-oxo-5H-pyrimido[5,4-b]indol-3-yl)-N-[2-[3-(trifluoromethyl)anilino]ethyl]propanamide.

Molecular Properties

Compound Name3-(8-methyl-4-oxo-5H-pyrimido[5,4-b]indol-3-yl)-N-[2-[3-(trifluoromethyl)anilino]ethyl]propanamide
PubChem CID170722062
Molecular FormulaC23H22F3N5O2
Molecular Weight457.46 g/mol
Exact Mass457.17
IUPAC Name3-(8-methyl-4-oxo-5H-pyrimido[5,4-b]indol-3-yl)-N-[2-[3-(trifluoromethyl)anilino]ethyl]propanamide
SMILESCc1ccc2[nH]c3c(=O)n(CCC(=O)NCCNc4cccc(C(F)(F)F)c4)cnc3c2c1
InChIInChI=1S/C23H22F3N5O2/c1-14-5-6-18-17(11-14)20-21(30-18)22(33)31(13-29-20)10-7-19(32)28-9-8-27-16-4-2-3-15(12-16)23(24,25)26/h2-6,11-13,27,30H,7-10H2,1H3,(H,28,32)
InChIKeyKYVAUINXKOMMTH-UHFFFAOYSA-N
XLogP3.82
TPSA91.81 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.46
LogP ≤ 53.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-(cyclopropylmethyl)-3-(8-methyl-4-oxo-5H-pyrimido[5,4-b]indol-3-yl)propanamide
CID 53028283
3-[3-[4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]-3-oxopropyl]-8-methyl-5H-pyrimido[5,4-b]indol-4-one
CID 170722065
N-[(5-methylfuran-2-yl)methyl]-3-(8-methyl-4-oxo-5H-pyrimido[5,4-b]indol-3-yl)propanamide
CID 30848867
3-(8-fluoro-4-oxo-5H-pyrimido[5,4-b]indol-3-yl)-N-propylpropanamide
CID 18525589
N-cyclohexyl-3-(8-methyl-4-oxo-5H-pyrimido[5,4-b]indol-3-yl)propanamide
CID 53028180
2-(8-methyl-4-oxo-5H-pyrimido[5,4-b]indol-3-yl)-N-propylacetamide
CID 53028036
N-(4-ethoxyphenyl)-3-(8-methyl-4-oxo-5H-pyrimido[5,4-b]indol-3-yl)propanamide
CID 53028186
3-(8-fluoro-4-oxo-5H-pyrimido[5,4-b]indol-3-yl)-N-(2-methoxyethyl)propanamide
CID 18525606
3-(8-methyl-4-oxo-5H-pyrimido[5,4-b]indol-3-yl)-N-[(2S)-4-phenylbutan-2-yl]propanamide
CID 30848863
N-(3,5-dimethylphenyl)-3-(8-fluoro-4-oxo-5H-pyrimido[5,4-b]indol-3-yl)propanamide
CID 18525593
8-methyl-3-(2-phenylethyl)-5H-pyrimido[5,4-b]indol-4-one
CID 915110
N-(1-benzylpiperidin-4-yl)-3-(8-methyl-4-oxo-5H-pyrimido[5,4-b]indol-3-yl)propanamide
CID 53028199

Frequently Asked Questions

What is the IUPAC name of 3-(8-methyl-4-oxo-5H-pyrimido[5,4-b]indol-3-yl)-N-[2-[3-(trifluoromethyl)anilino]ethyl]propanamide?
The IUPAC name of 3-(8-methyl-4-oxo-5H-pyrimido[5,4-b]indol-3-yl)-N-[2-[3-(trifluoromethyl)anilino]ethyl]propanamide (CID 170722062) is 3-(8-methyl-4-oxo-5H-pyrimido[5,4-b]indol-3-yl)-N-[2-[3-(trifluoromethyl)anilino]ethyl]propanamide.
What is the SMILES notation for 3-(8-methyl-4-oxo-5H-pyrimido[5,4-b]indol-3-yl)-N-[2-[3-(trifluoromethyl)anilino]ethyl]propanamide?
The canonical SMILES for 3-(8-methyl-4-oxo-5H-pyrimido[5,4-b]indol-3-yl)-N-[2-[3-(trifluoromethyl)anilino]ethyl]propanamide is Cc1ccc2[nH]c3c(=O)n(CCC(=O)NCCNc4cccc(C(F)(F)F)c4)cnc3c2c1.
What is the InChIKey of 3-(8-methyl-4-oxo-5H-pyrimido[5,4-b]indol-3-yl)-N-[2-[3-(trifluoromethyl)anilino]ethyl]propanamide?
The InChIKey is KYVAUINXKOMMTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F3N5O2/c1-14-5-6-18-17(11-14)20-21(30-18)22(33)31(13-29-20)10-7-19(32)28-9-8-27-16-4-2-3-15(12-16)23(24,25)26/h2-6,11-13,27,30H,7-10H2,1H3,(H,28,32).
What are the key properties of 3-(8-methyl-4-oxo-5H-pyrimido[5,4-b]indol-3-yl)-N-[2-[3-(trifluoromethyl)anilino]ethyl]propanamide?
3-(8-methyl-4-oxo-5H-pyrimido[5,4-b]indol-3-yl)-N-[2-[3-(trifluoromethyl)anilino]ethyl]propanamide has a molecular weight of 457.46 g/mol, XLogP of 3.82, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(8-methyl-4-oxo-5H-pyrimido[5,4-b]indol-3-yl)-N-[2-[3-(trifluoromethyl)anilino]ethyl]propanamide is sourced from PubChem (CID 170722062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).