(1'R,2'S,3R,3'aR)-5'-methyl-2'-[4-(2-methylpropyl)benzoyl]-1'-(thiophene-2-carbonyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one

C36H32N2O3S — CID 98288726

IUPAC(1'R,2'S,3R,3'aR)-5'-methyl-2'-[4-(2-methylpropyl)benzoyl]-1'-(thiophene-2-carbonyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one
SMILESCC1=C[C@H]2N(c3ccccc31)[C@@H](C(=O)c1cccs1)[C@@H](C(=O)c1ccc(CC(C)C)cc1)[C@]21C(=O)Nc2ccccc21
InChIInChI=1S/C36H32N2O3S/c1-21(2)19-23-14-16-24(17-15-23)33(39)31-32(34(40)29-13-8-18-42-29)38-28-12-7-4-9-25(28)22(3)20-30(38)36(31)26-10-5-6-11-27(26)37-35(36)41/h4-18,20-21,30-32H,19H2,1-3H3,(H,37,41)/t30-,31+,32-,36-/m1/s1
InChIKeyFXHZZFGCWKLNBS-NLVFCZGTSA-N
MW572.73 g/mol
LogP7.19
Rot. Bonds6

About (1'R,2'S,3R,3'aR)-5'-methyl-2'-[4-(2-methylpropyl)benzoyl]-1'-(thiophene-2-carbonyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one

(1'R,2'S,3R,3'aR)-5'-methyl-2'-[4-(2-methylpropyl)benzoyl]-1'-(thiophene-2-carbonyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one (PubChem CID 98288726) has the molecular formula C36H32N2O3S and a molecular weight of 572.73 g/mol. Its IUPAC name is (1'R,2'S,3R,3'aR)-5'-methyl-2'-[4-(2-methylpropyl)benzoyl]-1'-(thiophene-2-carbonyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one.

Molecular Properties

Compound Name(1'R,2'S,3R,3'aR)-5'-methyl-2'-[4-(2-methylpropyl)benzoyl]-1'-(thiophene-2-carbonyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one
PubChem CID98288726
Molecular FormulaC36H32N2O3S
Molecular Weight572.73 g/mol
Exact Mass572.21
IUPAC Name(1'R,2'S,3R,3'aR)-5'-methyl-2'-[4-(2-methylpropyl)benzoyl]-1'-(thiophene-2-carbonyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one
SMILESCC1=C[C@H]2N(c3ccccc31)[C@@H](C(=O)c1cccs1)[C@@H](C(=O)c1ccc(CC(C)C)cc1)[C@]21C(=O)Nc2ccccc21
InChIInChI=1S/C36H32N2O3S/c1-21(2)19-23-14-16-24(17-15-23)33(39)31-32(34(40)29-13-8-18-42-29)38-28-12-7-4-9-25(28)22(3)20-30(38)36(31)26-10-5-6-11-27(26)37-35(36)41/h4-18,20-21,30-32H,19H2,1-3H3,(H,37,41)/t30-,31+,32-,36-/m1/s1
InChIKeyFXHZZFGCWKLNBS-NLVFCZGTSA-N
XLogP7.19
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.73
LogP ≤ 57.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (1'R,2'S,3R,3'aR)-5'-methyl-2'-[4-(2-methylpropyl)benzoyl]-1'-(thiophene-2-carbonyl)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'R,2'S,3R,3'aS)-5'-methyl-2'-(4-propylbenzoyl)-1'-(thiophene-2-carbonyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one
CID 100874511
5'-methyl-2'-(4-propylbenzoyl)-1'-(thiophene-2-carbonyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one
CID 4921190
1'-benzoyl-5'-methyl-2'-[4-(2-methylpropyl)benzoyl]spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one
CID 3264366
(1'R,2'S,3R,3'aS)-1'-benzoyl-5'-methyl-2'-[4-(2-methylpropyl)benzoyl]spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one
CID 6576519
(1'S,2'S,3R,3'aS)-5'-methyl-2'-(4-methylbenzoyl)-1'-(thiophene-2-carbonyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one
CID 100886184
(1'S,2'R,3R,3'aS)-5'-methyl-2'-(4-methylbenzoyl)-1'-(thiophene-2-carbonyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one
CID 100886185
(1'R,2'S,3S,3'aR)-5'-methyl-2'-(4-pentylbenzoyl)-1'-(thiophene-2-carbonyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one
CID 98381641
(1'R,2'S,3R,3'aR)-5'-methyl-2'-(4-pentylbenzoyl)-1'-(thiophene-2-carbonyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one
CID 100832212
1'-(4-methoxybenzoyl)-5'-methyl-2'-[4-(2-methylpropyl)benzoyl]spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one
CID 3295987
5'-methyl-2'-[4-(2-methylpropyl)benzoyl]-1'-(4-nitrobenzoyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one
CID 4921530
(1'R,2'S,3S,3'aS)-2'-[4-(2-methylpropyl)benzoyl]-1'-(thiophene-2-carbonyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one
CID 124770414
(1'S,2'S,3S,3'aR)-5',7'-dimethyl-2'-(4-methylbenzoyl)-1'-(thiophene-2-carbonyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one
CID 98198478

Frequently Asked Questions

What is the IUPAC name of (1'R,2'S,3R,3'aR)-5'-methyl-2'-[4-(2-methylpropyl)benzoyl]-1'-(thiophene-2-carbonyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one?
The IUPAC name of (1'R,2'S,3R,3'aR)-5'-methyl-2'-[4-(2-methylpropyl)benzoyl]-1'-(thiophene-2-carbonyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one (CID 98288726) is (1'R,2'S,3R,3'aR)-5'-methyl-2'-[4-(2-methylpropyl)benzoyl]-1'-(thiophene-2-carbonyl)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'S,3R,3'aR)-5'-methyl-2'-[4-(2-methylpropyl)benzoyl]-1'-(thiophene-2-carbonyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one?
The canonical SMILES for (1'R,2'S,3R,3'aR)-5'-methyl-2'-[4-(2-methylpropyl)benzoyl]-1'-(thiophene-2-carbonyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one is CC1=C[C@H]2N(c3ccccc31)[C@@H](C(=O)c1cccs1)[C@@H](C(=O)c1ccc(CC(C)C)cc1)[C@]21C(=O)Nc2ccccc21.
What is the InChIKey of (1'R,2'S,3R,3'aR)-5'-methyl-2'-[4-(2-methylpropyl)benzoyl]-1'-(thiophene-2-carbonyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one?
The InChIKey is FXHZZFGCWKLNBS-NLVFCZGTSA-N. The full InChI is InChI=1S/C36H32N2O3S/c1-21(2)19-23-14-16-24(17-15-23)33(39)31-32(34(40)29-13-8-18-42-29)38-28-12-7-4-9-25(28)22(3)20-30(38)36(31)26-10-5-6-11-27(26)37-35(36)41/h4-18,20-21,30-32H,19H2,1-3H3,(H,37,41)/t30-,31+,32-,36-/m1/s1.
What are the key properties of (1'R,2'S,3R,3'aR)-5'-methyl-2'-[4-(2-methylpropyl)benzoyl]-1'-(thiophene-2-carbonyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one?
(1'R,2'S,3R,3'aR)-5'-methyl-2'-[4-(2-methylpropyl)benzoyl]-1'-(thiophene-2-carbonyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one has a molecular weight of 572.73 g/mol, XLogP of 7.19, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1'R,2'S,3R,3'aR)-5'-methyl-2'-[4-(2-methylpropyl)benzoyl]-1'-(thiophene-2-carbonyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one is sourced from PubChem (CID 98288726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).