(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

C33H22Cl2N2O3 — CID 124770316

IUPAC(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
SMILESO=C(c1ccccc1Cl)[C@@H]1[C@H](C(=O)c2ccccc2Cl)[C@@]2(C(=O)Nc3ccccc32)[C@H]2C=Cc3ccccc3N12
InChIInChI=1S/C33H22Cl2N2O3/c34-23-13-5-2-10-20(23)30(38)28-29(31(39)21-11-3-6-14-24(21)35)37-26-16-8-1-9-19(26)17-18-27(37)33(28)22-12-4-7-15-25(22)36-32(33)40/h1-18,27-29H,(H,36,40)/t27-,28-,29+,33+/m1/s1
InChIKeyOMJMYGUAZPLAKZ-YGGCMVMVSA-N
MW565.46 g/mol
LogP6.85
Rot. Bonds4

About (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

(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 (PubChem CID 124770316) has the molecular formula C33H22Cl2N2O3 and a molecular weight of 565.46 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID124770316
Molecular FormulaC33H22Cl2N2O3
Molecular Weight565.46 g/mol
Exact Mass564.10
IUPAC Name(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
SMILESO=C(c1ccccc1Cl)[C@@H]1[C@H](C(=O)c2ccccc2Cl)[C@@]2(C(=O)Nc3ccccc32)[C@H]2C=Cc3ccccc3N12
InChIInChI=1S/C33H22Cl2N2O3/c34-23-13-5-2-10-20(23)30(38)28-29(31(39)21-11-3-6-14-24(21)35)37-26-16-8-1-9-19(26)17-18-27(37)33(28)22-12-4-7-15-25(22)36-32(33)40/h1-18,27-29H,(H,36,40)/t27-,28-,29+,33+/m1/s1
InChIKeyOMJMYGUAZPLAKZ-YGGCMVMVSA-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

Analyze (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 with MolForge

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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'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,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'S,2'R,3S,3'aS)-2'-(2-chlorobenzoyl)-1'-(thiophene-2-carbonyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one
CID 100822310
(1'R,2'S,3R,3'aR)-1'-(2-chlorobenzoyl)-2'-(2,5-dimethoxybenzoyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one
CID 100823695
(1'R,2'S,3S,3'aS)-1'-(2-chlorobenzoyl)-2'-(4-propylbenzoyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one
CID 124770215
(1'R,2'S,3S,3'aS)-1'-(2-chlorobenzoyl)-2'-(3-methoxybenzoyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one
CID 124770292
1'-(2-chlorobenzoyl)-2'-(3-methoxybenzoyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one
CID 4979095
(1'R,2'S,3S,3'aR)-1'-(2-chlorobenzoyl)-2'-(3-methoxybenzoyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one
CID 98381776
(1'R,2'R,3S,3'aR)-1'-(2-chlorobenzoyl)-2'-(3-methoxybenzoyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one
CID 2068965
(1'S,2'R,3S,3'aR)-1'-(2-chlorobenzoyl)-2'-[4-(2-methylpropyl)benzoyl]spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one
CID 98288716

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is O=C(c1ccccc1Cl)[C@@H]1[C@H](C(=O)c2ccccc2Cl)[C@@]2(C(=O)Nc3ccccc32)[C@H]2C=Cc3ccccc3N12.
What is the InChIKey of (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?
The InChIKey is OMJMYGUAZPLAKZ-YGGCMVMVSA-N. The full InChI is InChI=1S/C33H22Cl2N2O3/c34-23-13-5-2-10-20(23)30(38)28-29(31(39)21-11-3-6-14-24(21)35)37-26-16-8-1-9-19(26)17-18-27(37)33(28)22-12-4-7-15-25(22)36-32(33)40/h1-18,27-29H,(H,36,40)/t27-,28-,29+,33+/m1/s1.
What are the key properties of (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?
(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 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'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 is sourced from PubChem (CID 124770316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).