(1'S,2'S,3R,3'aR)-1'-benzoyl-2'-(2,4-dichlorobenzoyl)-5',7'-dimethylspiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one

C35H26Cl2N2O3 — CID 51052420

IUPAC(1'S,2'S,3R,3'aR)-1'-benzoyl-2'-(2,4-dichlorobenzoyl)-5',7'-dimethylspiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one
SMILESCC1=C[C@H]2N(c3ccc(C)cc31)[C@H](C(=O)c1ccccc1)[C@@H](C(=O)c1ccc(Cl)cc1Cl)[C@]21C(=O)Nc2ccccc21
InChIInChI=1S/C35H26Cl2N2O3/c1-19-12-15-28-24(16-19)20(2)17-29-35(25-10-6-7-11-27(25)38-34(35)42)30(33(41)23-14-13-22(36)18-26(23)37)31(39(28)29)32(40)21-8-4-3-5-9-21/h3-18,29-31H,1-2H3,(H,38,42)/t29-,30+,31+,35-/m1/s1
InChIKeyMQSRIQQIMZBVPX-ZXFZPVEDSA-N
MW593.51 g/mol
LogP7.55
Rot. Bonds4

About (1'S,2'S,3R,3'aR)-1'-benzoyl-2'-(2,4-dichlorobenzoyl)-5',7'-dimethylspiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one

(1'S,2'S,3R,3'aR)-1'-benzoyl-2'-(2,4-dichlorobenzoyl)-5',7'-dimethylspiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one (PubChem CID 51052420) has the molecular formula C35H26Cl2N2O3 and a molecular weight of 593.51 g/mol. Its IUPAC name is (1'S,2'S,3R,3'aR)-1'-benzoyl-2'-(2,4-dichlorobenzoyl)-5',7'-dimethylspiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one.

Molecular Properties

Compound Name(1'S,2'S,3R,3'aR)-1'-benzoyl-2'-(2,4-dichlorobenzoyl)-5',7'-dimethylspiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one
PubChem CID51052420
Molecular FormulaC35H26Cl2N2O3
Molecular Weight593.51 g/mol
Exact Mass592.13
IUPAC Name(1'S,2'S,3R,3'aR)-1'-benzoyl-2'-(2,4-dichlorobenzoyl)-5',7'-dimethylspiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one
SMILESCC1=C[C@H]2N(c3ccc(C)cc31)[C@H](C(=O)c1ccccc1)[C@@H](C(=O)c1ccc(Cl)cc1Cl)[C@]21C(=O)Nc2ccccc21
InChIInChI=1S/C35H26Cl2N2O3/c1-19-12-15-28-24(16-19)20(2)17-29-35(25-10-6-7-11-27(25)38-34(35)42)30(33(41)23-14-13-22(36)18-26(23)37)31(39(28)29)32(40)21-8-4-3-5-9-21/h3-18,29-31H,1-2H3,(H,38,42)/t29-,30+,31+,35-/m1/s1
InChIKeyMQSRIQQIMZBVPX-ZXFZPVEDSA-N
XLogP7.55
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.51
LogP ≤ 57.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (1'S,2'S,3R,3'aR)-1'-benzoyl-2'-(2,4-dichlorobenzoyl)-5',7'-dimethylspiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1'S,2'S,3R,3'aR)-1'-benzoyl-2'-(2,4-dichlorobenzoyl)-5',7'-dimethylspiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one?
The IUPAC name of (1'S,2'S,3R,3'aR)-1'-benzoyl-2'-(2,4-dichlorobenzoyl)-5',7'-dimethylspiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one (CID 51052420) is (1'S,2'S,3R,3'aR)-1'-benzoyl-2'-(2,4-dichlorobenzoyl)-5',7'-dimethylspiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one.
What is the SMILES notation for (1'S,2'S,3R,3'aR)-1'-benzoyl-2'-(2,4-dichlorobenzoyl)-5',7'-dimethylspiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one?
The canonical SMILES for (1'S,2'S,3R,3'aR)-1'-benzoyl-2'-(2,4-dichlorobenzoyl)-5',7'-dimethylspiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one is CC1=C[C@H]2N(c3ccc(C)cc31)[C@H](C(=O)c1ccccc1)[C@@H](C(=O)c1ccc(Cl)cc1Cl)[C@]21C(=O)Nc2ccccc21.
What is the InChIKey of (1'S,2'S,3R,3'aR)-1'-benzoyl-2'-(2,4-dichlorobenzoyl)-5',7'-dimethylspiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one?
The InChIKey is MQSRIQQIMZBVPX-ZXFZPVEDSA-N. The full InChI is InChI=1S/C35H26Cl2N2O3/c1-19-12-15-28-24(16-19)20(2)17-29-35(25-10-6-7-11-27(25)38-34(35)42)30(33(41)23-14-13-22(36)18-26(23)37)31(39(28)29)32(40)21-8-4-3-5-9-21/h3-18,29-31H,1-2H3,(H,38,42)/t29-,30+,31+,35-/m1/s1.
What are the key properties of (1'S,2'S,3R,3'aR)-1'-benzoyl-2'-(2,4-dichlorobenzoyl)-5',7'-dimethylspiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one?
(1'S,2'S,3R,3'aR)-1'-benzoyl-2'-(2,4-dichlorobenzoyl)-5',7'-dimethylspiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one has a molecular weight of 593.51 g/mol, XLogP of 7.55, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1'S,2'S,3R,3'aR)-1'-benzoyl-2'-(2,4-dichlorobenzoyl)-5',7'-dimethylspiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one is sourced from PubChem (CID 51052420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).