(1'S,2'R,3R,3'aR)-1'-acetyl-2'-(4-bromobenzoyl)-7'-methylspiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one

C29H23BrN2O3 — CID 6586681

IUPAC(1'S,2'R,3R,3'aR)-1'-acetyl-2'-(4-bromobenzoyl)-7'-methylspiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one
SMILESCC(=O)[C@@H]1[C@H](C(=O)c2ccc(Br)cc2)[C@]2(C(=O)Nc3ccccc32)[C@H]2C=Cc3cc(C)ccc3N12
InChIInChI=1S/C29H23BrN2O3/c1-16-7-13-23-19(15-16)10-14-24-29(21-5-3-4-6-22(21)31-28(29)35)25(26(17(2)33)32(23)24)27(34)18-8-11-20(30)12-9-18/h3-15,24-26H,1-2H3,(H,31,35)/t24-,25-,26-,29-/m1/s1
InChIKeyHHQMTGCKXNUNFX-GSTLAZBSSA-N
MW527.42 g/mol
LogP5.32
Rot. Bonds3

About (1'S,2'R,3R,3'aR)-1'-acetyl-2'-(4-bromobenzoyl)-7'-methylspiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one

(1'S,2'R,3R,3'aR)-1'-acetyl-2'-(4-bromobenzoyl)-7'-methylspiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one (PubChem CID 6586681) has the molecular formula C29H23BrN2O3 and a molecular weight of 527.42 g/mol. Its IUPAC name is (1'S,2'R,3R,3'aR)-1'-acetyl-2'-(4-bromobenzoyl)-7'-methylspiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one.

Molecular Properties

Compound Name(1'S,2'R,3R,3'aR)-1'-acetyl-2'-(4-bromobenzoyl)-7'-methylspiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one
PubChem CID6586681
Molecular FormulaC29H23BrN2O3
Molecular Weight527.42 g/mol
Exact Mass526.09
IUPAC Name(1'S,2'R,3R,3'aR)-1'-acetyl-2'-(4-bromobenzoyl)-7'-methylspiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one
SMILESCC(=O)[C@@H]1[C@H](C(=O)c2ccc(Br)cc2)[C@]2(C(=O)Nc3ccccc32)[C@H]2C=Cc3cc(C)ccc3N12
InChIInChI=1S/C29H23BrN2O3/c1-16-7-13-23-19(15-16)10-14-24-29(21-5-3-4-6-22(21)31-28(29)35)25(26(17(2)33)32(23)24)27(34)18-8-11-20(30)12-9-18/h3-15,24-26H,1-2H3,(H,31,35)/t24-,25-,26-,29-/m1/s1
InChIKeyHHQMTGCKXNUNFX-GSTLAZBSSA-N
XLogP5.32
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.42
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (1'S,2'R,3R,3'aR)-1'-acetyl-2'-(4-bromobenzoyl)-7'-methylspiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one with MolForge

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Related Compounds

(1'R,2'R,3S,3'aR)-1'-acetyl-2'-(4-bromobenzoyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one
CID 162970355
(1'S,2'R,3R,3'aR)-1'-benzoyl-2'-(4-bromobenzoyl)-8'-methylspiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one
CID 124770406
(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'R,3S,3'aS)-1'-acetyl-7'-fluoro-2'-(4-fluorobenzoyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one
CID 100819247
(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'S,2'R,3S,3'aS)-1'-acetyl-2'-(4-bromobenzoyl)-5',7'-dimethylspiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one
CID 100819202
(1'S,2'R,3S,3'aR)-1'-acetyl-7'-methyl-2'-(thiophene-2-carbonyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one
CID 124773556
(1'R,2'R,3S,3'aR)-1'-(4-bromobenzoyl)-7'-chloro-2'-(4-methoxybenzoyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one
CID 99660201
(1'S,2'R,3S,3'aS)-1'-acetyl-2'-(2,4-dichlorobenzoyl)-7'-methylspiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one
CID 100846810
(1'R,2'S,3R,3'aR)-1'-acetyl-2'-(4-chlorobenzoyl)-7'-fluorospiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one
CID 40937193
(1'R,2'R,3R,3'aR)-2'-(4-bromobenzoyl)-1'-(2,2-dimethylpropanoyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one
CID 98165759
(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

Frequently Asked Questions

What is the IUPAC name of (1'S,2'R,3R,3'aR)-1'-acetyl-2'-(4-bromobenzoyl)-7'-methylspiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one?
The IUPAC name of (1'S,2'R,3R,3'aR)-1'-acetyl-2'-(4-bromobenzoyl)-7'-methylspiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one (CID 6586681) is (1'S,2'R,3R,3'aR)-1'-acetyl-2'-(4-bromobenzoyl)-7'-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,3R,3'aR)-1'-acetyl-2'-(4-bromobenzoyl)-7'-methylspiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one?
The canonical SMILES for (1'S,2'R,3R,3'aR)-1'-acetyl-2'-(4-bromobenzoyl)-7'-methylspiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one is CC(=O)[C@@H]1[C@H](C(=O)c2ccc(Br)cc2)[C@]2(C(=O)Nc3ccccc32)[C@H]2C=Cc3cc(C)ccc3N12.
What is the InChIKey of (1'S,2'R,3R,3'aR)-1'-acetyl-2'-(4-bromobenzoyl)-7'-methylspiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one?
The InChIKey is HHQMTGCKXNUNFX-GSTLAZBSSA-N. The full InChI is InChI=1S/C29H23BrN2O3/c1-16-7-13-23-19(15-16)10-14-24-29(21-5-3-4-6-22(21)31-28(29)35)25(26(17(2)33)32(23)24)27(34)18-8-11-20(30)12-9-18/h3-15,24-26H,1-2H3,(H,31,35)/t24-,25-,26-,29-/m1/s1.
What are the key properties of (1'S,2'R,3R,3'aR)-1'-acetyl-2'-(4-bromobenzoyl)-7'-methylspiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one?
(1'S,2'R,3R,3'aR)-1'-acetyl-2'-(4-bromobenzoyl)-7'-methylspiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one has a molecular weight of 527.42 g/mol, XLogP of 5.32, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1'S,2'R,3R,3'aR)-1'-acetyl-2'-(4-bromobenzoyl)-7'-methylspiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one is sourced from PubChem (CID 6586681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).