(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

C37H34N2O3S — CID 100832212

IUPAC(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
SMILESCCCCCc1ccc(C(=O)[C@@H]2[C@H](C(=O)c3cccs3)N3c4ccccc4C(C)=C[C@@H]3[C@@]23C(=O)Nc2ccccc23)cc1
InChIInChI=1S/C37H34N2O3S/c1-3-4-5-11-24-17-19-25(20-18-24)34(40)32-33(35(41)30-16-10-21-43-30)39-29-15-9-6-12-26(29)23(2)22-31(39)37(32)27-13-7-8-14-28(27)38-36(37)42/h6-10,12-22,31-33H,3-5,11H2,1-2H3,(H,38,42)/t31-,32+,33-,37-/m1/s1
InChIKeyCMMYHEXUPJBYIO-CSSWAUQYSA-N
MW586.76 g/mol
LogP7.73
Rot. Bonds8

About (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

(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 (PubChem CID 100832212) has the molecular formula C37H34N2O3S and a molecular weight of 586.76 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID100832212
Molecular FormulaC37H34N2O3S
Molecular Weight586.76 g/mol
Exact Mass586.23
IUPAC Name(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
SMILESCCCCCc1ccc(C(=O)[C@@H]2[C@H](C(=O)c3cccs3)N3c4ccccc4C(C)=C[C@@H]3[C@@]23C(=O)Nc2ccccc23)cc1
InChIInChI=1S/C37H34N2O3S/c1-3-4-5-11-24-17-19-25(20-18-24)34(40)32-33(35(41)30-16-10-21-43-30)39-29-15-9-6-12-26(29)23(2)22-31(39)37(32)27-13-7-8-14-28(27)38-36(37)42/h6-10,12-22,31-33H,3-5,11H2,1-2H3,(H,38,42)/t31-,32+,33-,37-/m1/s1
InChIKeyCMMYHEXUPJBYIO-CSSWAUQYSA-N
XLogP7.73
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.76
LogP ≤ 57.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (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 with MolForge

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Related Compounds

(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
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'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
(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
(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'S,2'S,3S,3'aR)-2'-(4-pentylbenzoyl)-1'-(thiophene-2-carbonyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one
CID 98381718
(1'R,2'R,3S,3'aR)-2'-(4-pentylbenzoyl)-1'-(thiophene-2-carbonyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one
CID 6565357
(1'S,2'R,3S,3'aR)-1'-(2,2-dimethylpropanoyl)-5'-methyl-2'-(4-pentylbenzoyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one
CID 98379266
(1'R,2'S,3R,3'aS)-1'-benzoyl-5'-methyl-2'-(4-propylbenzoyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one
CID 100867898
(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
(1'S,2'R,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 98198479

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCCCCc1ccc(C(=O)[C@@H]2[C@H](C(=O)c3cccs3)N3c4ccccc4C(C)=C[C@@H]3[C@@]23C(=O)Nc2ccccc23)cc1.
What is the InChIKey of (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?
The InChIKey is CMMYHEXUPJBYIO-CSSWAUQYSA-N. The full InChI is InChI=1S/C37H34N2O3S/c1-3-4-5-11-24-17-19-25(20-18-24)34(40)32-33(35(41)30-16-10-21-43-30)39-29-15-9-6-12-26(29)23(2)22-31(39)37(32)27-13-7-8-14-28(27)38-36(37)42/h6-10,12-22,31-33H,3-5,11H2,1-2H3,(H,38,42)/t31-,32+,33-,37-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 586.76 g/mol, XLogP of 7.73, 8 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-pentylbenzoyl)-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 100832212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).