(1'S,2'R,3S,3'aR)-2'-(4-chlorobenzoyl)-1'-(4-methoxybenzoyl)-5'-methylspiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one

C35H27ClN2O4 — CID 124770430

About (1'S,2'R,3S,3'aR)-2'-(4-chlorobenzoyl)-1'-(4-methoxybenzoyl)-5'-methylspiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one

(1'S,2'R,3S,3'aR)-2'-(4-chlorobenzoyl)-1'-(4-methoxybenzoyl)-5'-methylspiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one (PubChem CID 124770430) has the molecular formula C35H27ClN2O4 and a molecular weight of 575.06 g/mol. Its IUPAC name is (1'S,2'R,3S,3'aR)-2'-(4-chlorobenzoyl)-1'-(4-methoxybenzoyl)-5'-methylspiro[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)-2'-(4-chlorobenzoyl)-1'-(4-methoxybenzoyl)-5'-methylspiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one
• PubChem CID: 124770430
• Molecular Formula: C35H27ClN2O4
• Molecular Weight: 575.06 g/mol
• Exact Mass: 574.17
• IUPAC Name: (1'S,2'R,3S,3'aR)-2'-(4-chlorobenzoyl)-1'-(4-methoxybenzoyl)-5'-methylspiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one
• SMILES: COc1ccc(C(=O)[C@@H]2[C@H](C(=O)c3ccc(Cl)cc3)[C@@]3(C(=O)Nc4ccccc43)[C@H]3C=C(C)c4ccccc4N23)cc1
• InChI: InChI=1S/C35H27ClN2O4/c1-20-19-29-35(26-8-4-5-9-27(26)37-34(35)41)30(32(39)21-11-15-23(36)16-12-21)31(38(29)28-10-6-3-7-25(20)28)33(40)22-13-17-24(42-2)18-14-22/h3-19,29-31H,1-2H3,(H,37,41)/t29-,30-,31+,35+/m1/s1
• InChIKey: RYGSHOWTZRZLKP-RAESKKBESA-N
• XLogP: 6.59
• TPSA: 75.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	575.06
LogP ≤ 5	6.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (1'S,2'R,3S,3'aR)-2'-(4-chlorobenzoyl)-1'-(4-methoxybenzoyl)-5'-methylspiro[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)-2'-(4-chlorobenzoyl)-1'-(4-methoxybenzoyl)-5'-methylspiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one (CID 124770430) is (1'S,2'R,3S,3'aR)-2'-(4-chlorobenzoyl)-1'-(4-methoxybenzoyl)-5'-methylspiro[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)-2'-(4-chlorobenzoyl)-1'-(4-methoxybenzoyl)-5'-methylspiro[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)-2'-(4-chlorobenzoyl)-1'-(4-methoxybenzoyl)-5'-methylspiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one is COc1ccc(C(=O)[C@@H]2[C@H](C(=O)c3ccc(Cl)cc3)[C@@]3(C(=O)Nc4ccccc43)[C@H]3C=C(C)c4ccccc4N23)cc1.

What is the InChIKey of (1'S,2'R,3S,3'aR)-2'-(4-chlorobenzoyl)-1'-(4-methoxybenzoyl)-5'-methylspiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one?

The InChIKey is RYGSHOWTZRZLKP-RAESKKBESA-N. The full InChI is InChI=1S/C35H27ClN2O4/c1-20-19-29-35(26-8-4-5-9-27(26)37-34(35)41)30(32(39)21-11-15-23(36)16-12-21)31(38(29)28-10-6-3-7-25(20)28)33(40)22-13-17-24(42-2)18-14-22/h3-19,29-31H,1-2H3,(H,37,41)/t29-,30-,31+,35+/m1/s1.

What are the key properties of (1'S,2'R,3S,3'aR)-2'-(4-chlorobenzoyl)-1'-(4-methoxybenzoyl)-5'-methylspiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one?

(1'S,2'R,3S,3'aR)-2'-(4-chlorobenzoyl)-1'-(4-methoxybenzoyl)-5'-methylspiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one has a molecular weight of 575.06 g/mol, XLogP of 6.59, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (1'S,2'R,3S,3'aR)-2'-(4-chlorobenzoyl)-1'-(4-methoxybenzoyl)-5'-methylspiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one is sourced from PubChem (CID 124770430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).