[4-[(1'R,2'S,3R,3'aR)-2-oxo-2'-(4-pentylbenzoyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-1'-carbonyl]phenyl] acetate

C40H36N2O5 — CID 124774822

IUPAC[4-[(1'R,2'S,3R,3'aR)-2-oxo-2'-(4-pentylbenzoyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-1'-carbonyl]phenyl] acetate
SMILESCCCCCc1ccc(C(=O)[C@@H]2[C@H](C(=O)c3ccc(OC(C)=O)cc3)N3c4ccccc4C=C[C@@H]3[C@@]23C(=O)Nc2ccccc23)cc1
InChIInChI=1S/C40H36N2O5/c1-3-4-5-10-26-15-17-28(18-16-26)37(44)35-36(38(45)29-19-22-30(23-20-29)47-25(2)43)42-33-14-9-6-11-27(33)21-24-34(42)40(35)31-12-7-8-13-32(31)41-39(40)46/h6-9,11-24,34-36H,3-5,10H2,1-2H3,(H,41,46)/t34-,35+,36-,40-/m1/s1
InChIKeyODLMDFGRYDHVQJ-YIJKKJBMSA-N
MW624.74 g/mol
LogP7.20
Rot. Bonds9

About [4-[(1'R,2'S,3R,3'aR)-2-oxo-2'-(4-pentylbenzoyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-1'-carbonyl]phenyl] acetate

[4-[(1'R,2'S,3R,3'aR)-2-oxo-2'-(4-pentylbenzoyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-1'-carbonyl]phenyl] acetate (PubChem CID 124774822) has the molecular formula C40H36N2O5 and a molecular weight of 624.74 g/mol. Its IUPAC name is [4-[(1'R,2'S,3R,3'aR)-2-oxo-2'-(4-pentylbenzoyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-1'-carbonyl]phenyl] acetate.

Molecular Properties

Compound Name[4-[(1'R,2'S,3R,3'aR)-2-oxo-2'-(4-pentylbenzoyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-1'-carbonyl]phenyl] acetate
PubChem CID124774822
Molecular FormulaC40H36N2O5
Molecular Weight624.74 g/mol
Exact Mass624.26
IUPAC Name[4-[(1'R,2'S,3R,3'aR)-2-oxo-2'-(4-pentylbenzoyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-1'-carbonyl]phenyl] acetate
SMILESCCCCCc1ccc(C(=O)[C@@H]2[C@H](C(=O)c3ccc(OC(C)=O)cc3)N3c4ccccc4C=C[C@@H]3[C@@]23C(=O)Nc2ccccc23)cc1
InChIInChI=1S/C40H36N2O5/c1-3-4-5-10-26-15-17-28(18-16-26)37(44)35-36(38(45)29-19-22-30(23-20-29)47-25(2)43)42-33-14-9-6-11-27(33)21-24-34(42)40(35)31-12-7-8-13-32(31)41-39(40)46/h6-9,11-24,34-36H,3-5,10H2,1-2H3,(H,41,46)/t34-,35+,36-,40-/m1/s1
InChIKeyODLMDFGRYDHVQJ-YIJKKJBMSA-N
XLogP7.20
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.74
LogP ≤ 57.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[4-[(1'S,2'R,3S,3'aS)-2'-(4-fluorobenzoyl)-2-oxospiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-1'-carbonyl]phenyl] acetate
CID 100832275
[4-[(1'R,2'S,3R,3'aR)-2'-(3,4-dimethoxybenzoyl)-2-oxospiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-1'-carbonyl]phenyl] acetate
CID 98479536
[4-[2'-(1,3-benzodioxole-5-carbonyl)-2-oxospiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-1'-carbonyl]phenyl] acetate
CID 4966579
1'-(4-nitrobenzoyl)-2'-(4-pentylbenzoyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one
CID 4979350
(1'S,2'S,3S,3'aR)-1'-(2-fluorobenzoyl)-2'-(4-pentylbenzoyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one
CID 6996778
(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'R,2'S,3R,3'aS)-1',2'-bis(4-methoxybenzoyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one
CID 100874804
(1'S,2'R,3S,3'aR)-1'-(4-nitrobenzoyl)-2'-(4-propylbenzoyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one
CID 98435348
(1'R,2'S,3S,3'aS)-1'-(2-chlorobenzoyl)-2'-(4-propylbenzoyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one
CID 124770215
(1'R,2'S,3S,3'aS)-1'-(2,2-dimethylpropanoyl)-7'-methoxy-2'-(4-pentylbenzoyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one
CID 124825883
(1'R,2'S,3R,3'aR)-2'-(4-bromobenzoyl)-1'-(4-methoxybenzoyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one
CID 98451464

Frequently Asked Questions

What is the IUPAC name of [4-[(1'R,2'S,3R,3'aR)-2-oxo-2'-(4-pentylbenzoyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-1'-carbonyl]phenyl] acetate?
The IUPAC name of [4-[(1'R,2'S,3R,3'aR)-2-oxo-2'-(4-pentylbenzoyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-1'-carbonyl]phenyl] acetate (CID 124774822) is [4-[(1'R,2'S,3R,3'aR)-2-oxo-2'-(4-pentylbenzoyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-1'-carbonyl]phenyl] acetate.
What is the SMILES notation for [4-[(1'R,2'S,3R,3'aR)-2-oxo-2'-(4-pentylbenzoyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-1'-carbonyl]phenyl] acetate?
The canonical SMILES for [4-[(1'R,2'S,3R,3'aR)-2-oxo-2'-(4-pentylbenzoyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-1'-carbonyl]phenyl] acetate is CCCCCc1ccc(C(=O)[C@@H]2[C@H](C(=O)c3ccc(OC(C)=O)cc3)N3c4ccccc4C=C[C@@H]3[C@@]23C(=O)Nc2ccccc23)cc1.
What is the InChIKey of [4-[(1'R,2'S,3R,3'aR)-2-oxo-2'-(4-pentylbenzoyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-1'-carbonyl]phenyl] acetate?
The InChIKey is ODLMDFGRYDHVQJ-YIJKKJBMSA-N. The full InChI is InChI=1S/C40H36N2O5/c1-3-4-5-10-26-15-17-28(18-16-26)37(44)35-36(38(45)29-19-22-30(23-20-29)47-25(2)43)42-33-14-9-6-11-27(33)21-24-34(42)40(35)31-12-7-8-13-32(31)41-39(40)46/h6-9,11-24,34-36H,3-5,10H2,1-2H3,(H,41,46)/t34-,35+,36-,40-/m1/s1.
What are the key properties of [4-[(1'R,2'S,3R,3'aR)-2-oxo-2'-(4-pentylbenzoyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-1'-carbonyl]phenyl] acetate?
[4-[(1'R,2'S,3R,3'aR)-2-oxo-2'-(4-pentylbenzoyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-1'-carbonyl]phenyl] acetate has a molecular weight of 624.74 g/mol, XLogP of 7.20, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(1'R,2'S,3R,3'aR)-2-oxo-2'-(4-pentylbenzoyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-1'-carbonyl]phenyl] acetate is sourced from PubChem (CID 124774822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).