1'-benzoyl-7'-chloro-2'-(pyridine-4-carbonyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one

C32H22ClN3O3 — CID 4532286

IUPAC1'-benzoyl-7'-chloro-2'-(pyridine-4-carbonyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one
SMILESO=C(c1ccccc1)C1C(C(=O)c2ccncc2)C2(C(=O)Nc3ccccc32)C2C=Cc3cc(Cl)ccc3N12
InChIInChI=1S/C32H22ClN3O3/c33-22-11-12-25-21(18-22)10-13-26-32(23-8-4-5-9-24(23)35-31(32)39)27(29(37)20-14-16-34-17-15-20)28(36(25)26)30(38)19-6-2-1-3-7-19/h1-18,26-28H,(H,35,39)
InChIKeyRQUNOLHCLCOVLP-UHFFFAOYSA-N
MW532.00 g/mol
LogP5.59
Rot. Bonds4

About 1'-benzoyl-7'-chloro-2'-(pyridine-4-carbonyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one

1'-benzoyl-7'-chloro-2'-(pyridine-4-carbonyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one (PubChem CID 4532286) has the molecular formula C32H22ClN3O3 and a molecular weight of 532.00 g/mol. Its IUPAC name is 1'-benzoyl-7'-chloro-2'-(pyridine-4-carbonyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one.

Molecular Properties

Compound Name1'-benzoyl-7'-chloro-2'-(pyridine-4-carbonyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one
PubChem CID4532286
Molecular FormulaC32H22ClN3O3
Molecular Weight532.00 g/mol
Exact Mass531.13
IUPAC Name1'-benzoyl-7'-chloro-2'-(pyridine-4-carbonyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one
SMILESO=C(c1ccccc1)C1C(C(=O)c2ccncc2)C2(C(=O)Nc3ccccc32)C2C=Cc3cc(Cl)ccc3N12
InChIInChI=1S/C32H22ClN3O3/c33-22-11-12-25-21(18-22)10-13-26-32(23-8-4-5-9-24(23)35-31(32)39)27(29(37)20-14-16-34-17-15-20)28(36(25)26)30(38)19-6-2-1-3-7-19/h1-18,26-28H,(H,35,39)
InChIKeyRQUNOLHCLCOVLP-UHFFFAOYSA-N
XLogP5.59
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.00
LogP ≤ 55.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(1'S,2'S,3S,3'aR)-2'-benzoyl-1'-(4-bromobenzoyl)-7'-chlorospiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one
CID 98165886
(1'R,2'R,3R,3'aR)-1'-benzoyl-7'-chloro-2'-(2-chlorobenzoyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one
CID 98378991
(1'S,2'R,3S,3'aR)-2'-benzoyl-7'-chloro-1'-(2,2-dimethylpropanoyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one
CID 124773832
(1'R,2'R,3S,3'aR)-1'-benzoyl-7'-chloro-2'-(3-methoxybenzoyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one
CID 6564743
(1'S,2'R,3R,3'aR)-1'-benzoyl-7'-chloro-2'-(furan-2-carbonyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one
CID 93116461
(1'R,2'S,3S,3'aR)-1'-(4-chlorobenzoyl)-7'-methyl-2'-(4-methylbenzoyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one
CID 98326696
(1'S,2'S,3S,3'aS)-1'-benzoyl-7'-methyl-2'-(pyridine-3-carbonyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one
CID 125318745
(1'S,2'R,3R,3'aS)-7'-chloro-2'-(4-chlorobenzoyl)-1'-(thiophene-2-carbonyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one
CID 98381299
(1'S,2'R,3R,3'aR)-1'-(2-chlorobenzoyl)-2'-(pyridine-4-carbonyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one
CID 6588901
(1'R,2'S,3S,3'aS)-1'-benzoyl-7'-chloro-2'-(2,5-dimethoxybenzoyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one
CID 124774381
(1'S,2'R,3R,3'aR)-2'-(4-bromobenzoyl)-1'-(pyridine-4-carbonyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one
CID 98165749
2'-(4-bromobenzoyl)-1'-(pyridine-4-carbonyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one
CID 44663743

Frequently Asked Questions

What is the IUPAC name of 1'-benzoyl-7'-chloro-2'-(pyridine-4-carbonyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one?
The IUPAC name of 1'-benzoyl-7'-chloro-2'-(pyridine-4-carbonyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one (CID 4532286) is 1'-benzoyl-7'-chloro-2'-(pyridine-4-carbonyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one.
What is the SMILES notation for 1'-benzoyl-7'-chloro-2'-(pyridine-4-carbonyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one?
The canonical SMILES for 1'-benzoyl-7'-chloro-2'-(pyridine-4-carbonyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one is O=C(c1ccccc1)C1C(C(=O)c2ccncc2)C2(C(=O)Nc3ccccc32)C2C=Cc3cc(Cl)ccc3N12.
What is the InChIKey of 1'-benzoyl-7'-chloro-2'-(pyridine-4-carbonyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one?
The InChIKey is RQUNOLHCLCOVLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H22ClN3O3/c33-22-11-12-25-21(18-22)10-13-26-32(23-8-4-5-9-24(23)35-31(32)39)27(29(37)20-14-16-34-17-15-20)28(36(25)26)30(38)19-6-2-1-3-7-19/h1-18,26-28H,(H,35,39).
What are the key properties of 1'-benzoyl-7'-chloro-2'-(pyridine-4-carbonyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one?
1'-benzoyl-7'-chloro-2'-(pyridine-4-carbonyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one has a molecular weight of 532.00 g/mol, XLogP of 5.59, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-benzoyl-7'-chloro-2'-(pyridine-4-carbonyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one is sourced from PubChem (CID 4532286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).