2-[(1-acetylpyrrolidin-3-yl)amino]-4-(6,6-dimethyl-8-oxo-1,3,5,7-tetrahydrofuro[3,4-b]indol-4-yl)-6-fluorobenzamide

C25H29FN4O4 — CID 77494172

IUPAC2-[(1-acetylpyrrolidin-3-yl)amino]-4-(6,6-dimethyl-8-oxo-1,3,5,7-tetrahydrofuro[3,4-b]indol-4-yl)-6-fluorobenzamide
SMILESCC(=O)N1CCC(Nc2cc(-n3c4c(c5c3CC(C)(C)CC5=O)COC4)cc(F)c2C(N)=O)C1
InChIInChI=1S/C25H29FN4O4/c1-13(31)29-5-4-14(10-29)28-18-7-15(6-17(26)23(18)24(27)33)30-19-8-25(2,3)9-21(32)22(19)16-11-34-12-20(16)30/h6-7,14,28H,4-5,8-12H2,1-3H3,(H2,27,33)
InChIKeyUJNQWQZTJBVUEU-UHFFFAOYSA-N
MW468.53 g/mol
LogP2.93
Rot. Bonds4

About 2-[(1-acetylpyrrolidin-3-yl)amino]-4-(6,6-dimethyl-8-oxo-1,3,5,7-tetrahydrofuro[3,4-b]indol-4-yl)-6-fluorobenzamide

2-[(1-acetylpyrrolidin-3-yl)amino]-4-(6,6-dimethyl-8-oxo-1,3,5,7-tetrahydrofuro[3,4-b]indol-4-yl)-6-fluorobenzamide (PubChem CID 77494172) has the molecular formula C25H29FN4O4 and a molecular weight of 468.53 g/mol. Its IUPAC name is 2-[(1-acetylpyrrolidin-3-yl)amino]-4-(6,6-dimethyl-8-oxo-1,3,5,7-tetrahydrofuro[3,4-b]indol-4-yl)-6-fluorobenzamide.

Molecular Properties

Compound Name2-[(1-acetylpyrrolidin-3-yl)amino]-4-(6,6-dimethyl-8-oxo-1,3,5,7-tetrahydrofuro[3,4-b]indol-4-yl)-6-fluorobenzamide
PubChem CID77494172
Molecular FormulaC25H29FN4O4
Molecular Weight468.53 g/mol
Exact Mass468.22
IUPAC Name2-[(1-acetylpyrrolidin-3-yl)amino]-4-(6,6-dimethyl-8-oxo-1,3,5,7-tetrahydrofuro[3,4-b]indol-4-yl)-6-fluorobenzamide
SMILESCC(=O)N1CCC(Nc2cc(-n3c4c(c5c3CC(C)(C)CC5=O)COC4)cc(F)c2C(N)=O)C1
InChIInChI=1S/C25H29FN4O4/c1-13(31)29-5-4-14(10-29)28-18-7-15(6-17(26)23(18)24(27)33)30-19-8-25(2,3)9-21(32)22(19)16-11-34-12-20(16)30/h6-7,14,28H,4-5,8-12H2,1-3H3,(H2,27,33)
InChIKeyUJNQWQZTJBVUEU-UHFFFAOYSA-N
XLogP2.93
TPSA106.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.53
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[(1-acetylpyrrolidin-3-yl)amino]-4-(6,6-dimethyl-8-oxo-1,3,5,7-tetrahydrofuro[3,4-b]indol-4-yl)-6-fluorobenzamide with MolForge

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Related Compounds

2-[[4-[3-(dimethylamino)propanoylamino]cyclohexyl]amino]-4-(6,6-dimethyl-8-oxo-2,3,5,7-tetrahydro-1H-cyclopenta[b]indol-4-yl)benzamide
CID 51037560
(3R)-3-[2-carbamoyl-5-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)anilino]-N,N-dimethylpyrrolidine-1-carboxamide
CID 67146632
2-[[1-(pyridine-3-carbonyl)piperidin-4-yl]amino]-4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)benzamide
CID 66952841
2-[[4-[2-(dimethylamino)ethoxy]cyclohexyl]amino]-4-(10,10-dimethyl-12,12-dioxo-12λ6-thia-7-azatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-dien-7-yl)-6-fluorobenzamide
CID 51037352
[4-[2-carbamoyl-3-fluoro-5-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)anilino]oxolan-2-yl] 3-acetyloxy-4-(dimethylamino)butanoate
CID 118518400
[(1S,2S)-2-[2-carbamoyl-3-fluoro-5-(3,6,6-trimethyl-4-oxo-5,7-dihydroindol-1-yl)anilino]cyclohexyl] 2-aminoacetate
CID 59828668
[2-[2-carbamoyl-3-fluoro-5-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)anilino]cyclopentyl] 2-aminoacetate
CID 68720581
[(1S,2S)-2-[2-carbamoyl-5-[6,6-dimethyl-4-oxo-3-(trifluoromethyl)-5,7-dihydroindol-1-yl]-3-fluoroanilino]cyclohexyl] 2-aminoacetate
CID 59828647
4-[2,2-dimethyl-4-oxo-6-(trifluoromethyl)-1,3-dihydrocarbazol-9-yl]-2-[(4-hydroxycyclohexyl)amino]benzamide
CID 154242873
[(1S,2S)-2-[2-carbamoyl-5-[6,6-dimethyl-4-oxo-3-(trifluoromethyl)-5,7-dihydroindazol-1-yl]-3-fluoroanilino]cyclopentyl] 2-aminoacetate
CID 59828672
4-(2-hydroxy-6,6-dimethyl-4-oxo-5,7-dihydroindol-1-yl)-2-(oxan-4-ylamino)benzamide
CID 91523991
2-[(1-methylpiperidin-4-yl)amino]-4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)benzamide
CID 66952812

Frequently Asked Questions

What is the IUPAC name of 2-[(1-acetylpyrrolidin-3-yl)amino]-4-(6,6-dimethyl-8-oxo-1,3,5,7-tetrahydrofuro[3,4-b]indol-4-yl)-6-fluorobenzamide?
The IUPAC name of 2-[(1-acetylpyrrolidin-3-yl)amino]-4-(6,6-dimethyl-8-oxo-1,3,5,7-tetrahydrofuro[3,4-b]indol-4-yl)-6-fluorobenzamide (CID 77494172) is 2-[(1-acetylpyrrolidin-3-yl)amino]-4-(6,6-dimethyl-8-oxo-1,3,5,7-tetrahydrofuro[3,4-b]indol-4-yl)-6-fluorobenzamide.
What is the SMILES notation for 2-[(1-acetylpyrrolidin-3-yl)amino]-4-(6,6-dimethyl-8-oxo-1,3,5,7-tetrahydrofuro[3,4-b]indol-4-yl)-6-fluorobenzamide?
The canonical SMILES for 2-[(1-acetylpyrrolidin-3-yl)amino]-4-(6,6-dimethyl-8-oxo-1,3,5,7-tetrahydrofuro[3,4-b]indol-4-yl)-6-fluorobenzamide is CC(=O)N1CCC(Nc2cc(-n3c4c(c5c3CC(C)(C)CC5=O)COC4)cc(F)c2C(N)=O)C1.
What is the InChIKey of 2-[(1-acetylpyrrolidin-3-yl)amino]-4-(6,6-dimethyl-8-oxo-1,3,5,7-tetrahydrofuro[3,4-b]indol-4-yl)-6-fluorobenzamide?
The InChIKey is UJNQWQZTJBVUEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29FN4O4/c1-13(31)29-5-4-14(10-29)28-18-7-15(6-17(26)23(18)24(27)33)30-19-8-25(2,3)9-21(32)22(19)16-11-34-12-20(16)30/h6-7,14,28H,4-5,8-12H2,1-3H3,(H2,27,33).
What are the key properties of 2-[(1-acetylpyrrolidin-3-yl)amino]-4-(6,6-dimethyl-8-oxo-1,3,5,7-tetrahydrofuro[3,4-b]indol-4-yl)-6-fluorobenzamide?
2-[(1-acetylpyrrolidin-3-yl)amino]-4-(6,6-dimethyl-8-oxo-1,3,5,7-tetrahydrofuro[3,4-b]indol-4-yl)-6-fluorobenzamide has a molecular weight of 468.53 g/mol, XLogP of 2.93, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-acetylpyrrolidin-3-yl)amino]-4-(6,6-dimethyl-8-oxo-1,3,5,7-tetrahydrofuro[3,4-b]indol-4-yl)-6-fluorobenzamide is sourced from PubChem (CID 77494172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).