2'-(4-fluorobenzoyl)-2-oxo-N-phenylspiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-1'-carboxamide

C33H24FN3O3 — CID 3695351

IUPAC2'-(4-fluorobenzoyl)-2-oxo-N-phenylspiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-1'-carboxamide
SMILESO=C(Nc1ccccc1)C1C(C(=O)c2ccc(F)cc2)C2(C(=O)Nc3ccccc32)C2C=Cc3ccccc3N12
InChIInChI=1S/C33H24FN3O3/c34-22-17-14-21(15-18-22)30(38)28-29(31(39)35-23-9-2-1-3-10-23)37-26-13-7-4-8-20(26)16-19-27(37)33(28)24-11-5-6-12-25(24)36-32(33)40/h1-19,27-29H,(H,35,39)(H,36,40)
InChIKeyNDHJEWNVIZTEAB-UHFFFAOYSA-N
MW529.57 g/mol
LogP5.44
Rot. Bonds4

About 2'-(4-fluorobenzoyl)-2-oxo-N-phenylspiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-1'-carboxamide

2'-(4-fluorobenzoyl)-2-oxo-N-phenylspiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-1'-carboxamide (PubChem CID 3695351) has the molecular formula C33H24FN3O3 and a molecular weight of 529.57 g/mol. Its IUPAC name is 2'-(4-fluorobenzoyl)-2-oxo-N-phenylspiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-1'-carboxamide.

Molecular Properties

Compound Name2'-(4-fluorobenzoyl)-2-oxo-N-phenylspiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-1'-carboxamide
PubChem CID3695351
Molecular FormulaC33H24FN3O3
Molecular Weight529.57 g/mol
Exact Mass529.18
IUPAC Name2'-(4-fluorobenzoyl)-2-oxo-N-phenylspiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-1'-carboxamide
SMILESO=C(Nc1ccccc1)C1C(C(=O)c2ccc(F)cc2)C2(C(=O)Nc3ccccc32)C2C=Cc3ccccc3N12
InChIInChI=1S/C33H24FN3O3/c34-22-17-14-21(15-18-22)30(38)28-29(31(39)35-23-9-2-1-3-10-23)37-26-13-7-4-8-20(26)16-19-27(37)33(28)24-11-5-6-12-25(24)36-32(33)40/h1-19,27-29H,(H,35,39)(H,36,40)
InChIKeyNDHJEWNVIZTEAB-UHFFFAOYSA-N
XLogP5.44
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.57
LogP ≤ 55.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(1'S,2'R,3S,3'aR)-N-(4-chlorophenyl)-2'-(4-fluorobenzoyl)-2-oxospiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-1'-carboxamide
CID 124786361
(1'R,2'S,3R,3'aR)-N-(4-chlorophenyl)-2'-(4-fluorobenzoyl)-2-oxospiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-1'-carboxamide
CID 98310504
(1'R,2'S,3R,3'aS)-2'-(3,4-dimethoxybenzoyl)-2-oxo-N-phenylspiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-1'-carboxamide
CID 95370716
benzhydryl (1'R,2'R,3R,3'aR)-2'-(4-fluorobenzoyl)-2-oxospiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-1'-carboxylate
CID 98492987
[4-[(1'S,2'R,3S,3'aS)-2'-(4-fluorobenzoyl)-2-oxospiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-1'-carbonyl]phenyl] acetate
CID 100832275
(1'S,2'R,3S,3'aS)-1'-acetyl-7'-fluoro-2'-(4-fluorobenzoyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one
CID 100819247
(1'S,2'R,3R,3'aR)-1'-benzoyl-2'-(2-fluorobenzoyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one
CID 93116514
(1'S,2'R,3S,3'aR)-2'-benzoyl-1'-(2,2-dimethylpropanoyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one
CID 124825268
(1'R,2'R,3S,3'aR)-1'-acetyl-2'-(4-bromobenzoyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one
CID 162970355
ethyl (1'R,2'S,3S,3'aS)-2'-benzoyl-2-oxospiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-1'-carboxylate
CID 162861000
(1'R,2'S,3R,3'aR)-2'-(4-fluorobenzoyl)-1'-(3-nitrobenzoyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one
CID 98310939
(1'R,2'S,3R,3'aS)-1',2'-bis(4-methoxybenzoyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one
CID 100874804

Frequently Asked Questions

What is the IUPAC name of 2'-(4-fluorobenzoyl)-2-oxo-N-phenylspiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-1'-carboxamide?
The IUPAC name of 2'-(4-fluorobenzoyl)-2-oxo-N-phenylspiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-1'-carboxamide (CID 3695351) is 2'-(4-fluorobenzoyl)-2-oxo-N-phenylspiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-1'-carboxamide.
What is the SMILES notation for 2'-(4-fluorobenzoyl)-2-oxo-N-phenylspiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-1'-carboxamide?
The canonical SMILES for 2'-(4-fluorobenzoyl)-2-oxo-N-phenylspiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-1'-carboxamide is O=C(Nc1ccccc1)C1C(C(=O)c2ccc(F)cc2)C2(C(=O)Nc3ccccc32)C2C=Cc3ccccc3N12.
What is the InChIKey of 2'-(4-fluorobenzoyl)-2-oxo-N-phenylspiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-1'-carboxamide?
The InChIKey is NDHJEWNVIZTEAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H24FN3O3/c34-22-17-14-21(15-18-22)30(38)28-29(31(39)35-23-9-2-1-3-10-23)37-26-13-7-4-8-20(26)16-19-27(37)33(28)24-11-5-6-12-25(24)36-32(33)40/h1-19,27-29H,(H,35,39)(H,36,40).
What are the key properties of 2'-(4-fluorobenzoyl)-2-oxo-N-phenylspiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-1'-carboxamide?
2'-(4-fluorobenzoyl)-2-oxo-N-phenylspiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-1'-carboxamide has a molecular weight of 529.57 g/mol, XLogP of 5.44, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2'-(4-fluorobenzoyl)-2-oxo-N-phenylspiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-1'-carboxamide is sourced from PubChem (CID 3695351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).