(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

C33H22Cl2N2O3 — CID 98378991

IUPAC(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
SMILESO=C(c1ccccc1)[C@H]1[C@H](C(=O)c2ccccc2Cl)[C@]2(C(=O)Nc3ccccc32)[C@H]2C=Cc3cc(Cl)ccc3N12
InChIInChI=1S/C33H22Cl2N2O3/c34-21-15-16-26-20(18-21)14-17-27-33(23-11-5-7-13-25(23)36-32(33)40)28(31(39)22-10-4-6-12-24(22)35)29(37(26)27)30(38)19-8-2-1-3-9-19/h1-18,27-29H,(H,36,40)/t27-,28-,29-,33-/m1/s1
InChIKeyWDVRYHVGQPNOCA-OZLMZZSTSA-N
MW565.46 g/mol
LogP6.85
Rot. Bonds4

About (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

(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 (PubChem CID 98378991) has the molecular formula C33H22Cl2N2O3 and a molecular weight of 565.46 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID98378991
Molecular FormulaC33H22Cl2N2O3
Molecular Weight565.46 g/mol
Exact Mass564.10
IUPAC Name(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
SMILESO=C(c1ccccc1)[C@H]1[C@H](C(=O)c2ccccc2Cl)[C@]2(C(=O)Nc3ccccc32)[C@H]2C=Cc3cc(Cl)ccc3N12
InChIInChI=1S/C33H22Cl2N2O3/c34-21-15-16-26-20(18-21)14-17-27-33(23-11-5-7-13-25(23)36-32(33)40)28(31(39)22-10-4-6-12-24(22)35)29(37(26)27)30(38)19-8-2-1-3-9-19/h1-18,27-29H,(H,36,40)/t27-,28-,29-,33-/m1/s1
InChIKeyWDVRYHVGQPNOCA-OZLMZZSTSA-N
XLogP6.85
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.46
LogP ≤ 56.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(1'S,2'R,3S,3'aR)-1'-benzoyl-2'-(2-chlorobenzoyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one
CID 124788155
1'-benzoyl-2'-(2-chlorobenzoyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one
CID 3719343
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
(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'S,3R,3'aR)-7'-chloro-2'-(2-chlorobenzoyl)-1'-(2,2-dimethylpropanoyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one
CID 98453299
(1'R,2'S,3S,3'aR)-7'-chloro-2'-(2-chlorobenzoyl)-1'-(thiophene-2-carbonyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one
CID 98379475
(1'R,2'R,3S,3'aR)-7'-chloro-2'-(2-chlorobenzoyl)-1'-(thiophene-2-carbonyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one
CID 98379476
(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)-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'S,2'R,3S,3'aR)-1'-(2-chlorobenzoyl)-2'-(4-chlorobenzoyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one
CID 98693276
(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'S,2'R,3S,3'aR)-1',2'-bis(2-chlorobenzoyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one
CID 124770316

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is O=C(c1ccccc1)[C@H]1[C@H](C(=O)c2ccccc2Cl)[C@]2(C(=O)Nc3ccccc32)[C@H]2C=Cc3cc(Cl)ccc3N12.
What is the InChIKey of (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?
The InChIKey is WDVRYHVGQPNOCA-OZLMZZSTSA-N. The full InChI is InChI=1S/C33H22Cl2N2O3/c34-21-15-16-26-20(18-21)14-17-27-33(23-11-5-7-13-25(23)36-32(33)40)28(31(39)22-10-4-6-12-24(22)35)29(37(26)27)30(38)19-8-2-1-3-9-19/h1-18,27-29H,(H,36,40)/t27-,28-,29-,33-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 565.46 g/mol, XLogP of 6.85, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 98378991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).