(2'R,3R,3'S,12'aS)-3'-acetyl-2'-(4-fluorobenzoyl)spiro[1H-indole-3,1'-3,12a-dihydro-2H-naphtho[2,1-e]indolizine]-2-one

C32H23FN2O3 — CID 92507430

IUPAC(2'R,3R,3'S,12'aS)-3'-acetyl-2'-(4-fluorobenzoyl)spiro[1H-indole-3,1'-3,12a-dihydro-2H-naphtho[2,1-e]indolizine]-2-one
SMILESCC(=O)[C@@H]1[C@H](C(=O)c2ccc(F)cc2)[C@]2(C(=O)Nc3ccccc32)[C@@H]2C=Cc3c(ccc4ccccc34)N12
InChIInChI=1S/C32H23FN2O3/c1-18(36)29-28(30(37)20-10-13-21(33)14-11-20)32(24-8-4-5-9-25(24)34-31(32)38)27-17-15-23-22-7-3-2-6-19(22)12-16-26(23)35(27)29/h2-17,27-29H,1H3,(H,34,38)/t27-,28+,29+,32+/m0/s1
InChIKeyPYVLFAANCGCNQE-FQNXFSSYSA-N
MW502.55 g/mol
LogP5.54
Rot. Bonds3

About (2'R,3R,3'S,12'aS)-3'-acetyl-2'-(4-fluorobenzoyl)spiro[1H-indole-3,1'-3,12a-dihydro-2H-naphtho[2,1-e]indolizine]-2-one

(2'R,3R,3'S,12'aS)-3'-acetyl-2'-(4-fluorobenzoyl)spiro[1H-indole-3,1'-3,12a-dihydro-2H-naphtho[2,1-e]indolizine]-2-one (PubChem CID 92507430) has the molecular formula C32H23FN2O3 and a molecular weight of 502.55 g/mol. Its IUPAC name is (2'R,3R,3'S,12'aS)-3'-acetyl-2'-(4-fluorobenzoyl)spiro[1H-indole-3,1'-3,12a-dihydro-2H-naphtho[2,1-e]indolizine]-2-one.

Molecular Properties

Compound Name(2'R,3R,3'S,12'aS)-3'-acetyl-2'-(4-fluorobenzoyl)spiro[1H-indole-3,1'-3,12a-dihydro-2H-naphtho[2,1-e]indolizine]-2-one
PubChem CID92507430
Molecular FormulaC32H23FN2O3
Molecular Weight502.55 g/mol
Exact Mass502.17
IUPAC Name(2'R,3R,3'S,12'aS)-3'-acetyl-2'-(4-fluorobenzoyl)spiro[1H-indole-3,1'-3,12a-dihydro-2H-naphtho[2,1-e]indolizine]-2-one
SMILESCC(=O)[C@@H]1[C@H](C(=O)c2ccc(F)cc2)[C@]2(C(=O)Nc3ccccc32)[C@@H]2C=Cc3c(ccc4ccccc34)N12
InChIInChI=1S/C32H23FN2O3/c1-18(36)29-28(30(37)20-10-13-21(33)14-11-20)32(24-8-4-5-9-25(24)34-31(32)38)27-17-15-23-22-7-3-2-6-19(22)12-16-26(23)35(27)29/h2-17,27-29H,1H3,(H,34,38)/t27-,28+,29+,32+/m0/s1
InChIKeyPYVLFAANCGCNQE-FQNXFSSYSA-N
XLogP5.54
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.55
LogP ≤ 55.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2'R,3S,3'S,12'aS)-3'-acetyl-2'-(2-chlorobenzoyl)spiro[1H-indole-3,1'-3,12a-dihydro-2H-naphtho[2,1-e]indolizine]-2-one
CID 100819313
(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'-acetyl-7'-fluoro-2'-(4-methoxybenzoyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one
CID 3543024
(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,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
[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
(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
7'-chloro-1'-(2,2-dimethylpropanoyl)-2'-(4-fluorobenzoyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one
CID 3699043
(1'S,2'R,3R,3'aS)-1'-acetyl-7'-fluoro-2'-(pyridine-2-carbonyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one
CID 92507739
2'-(4-fluorobenzoyl)-2-oxo-N-phenylspiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-1'-carboxamide
CID 3695351
(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
benzhydryl (1'R,2'R,3R,3'aR)-2'-(4-fluorobenzoyl)-2-oxospiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-1'-carboxylate
CID 98492987

Frequently Asked Questions

What is the IUPAC name of (2'R,3R,3'S,12'aS)-3'-acetyl-2'-(4-fluorobenzoyl)spiro[1H-indole-3,1'-3,12a-dihydro-2H-naphtho[2,1-e]indolizine]-2-one?
The IUPAC name of (2'R,3R,3'S,12'aS)-3'-acetyl-2'-(4-fluorobenzoyl)spiro[1H-indole-3,1'-3,12a-dihydro-2H-naphtho[2,1-e]indolizine]-2-one (CID 92507430) is (2'R,3R,3'S,12'aS)-3'-acetyl-2'-(4-fluorobenzoyl)spiro[1H-indole-3,1'-3,12a-dihydro-2H-naphtho[2,1-e]indolizine]-2-one.
What is the SMILES notation for (2'R,3R,3'S,12'aS)-3'-acetyl-2'-(4-fluorobenzoyl)spiro[1H-indole-3,1'-3,12a-dihydro-2H-naphtho[2,1-e]indolizine]-2-one?
The canonical SMILES for (2'R,3R,3'S,12'aS)-3'-acetyl-2'-(4-fluorobenzoyl)spiro[1H-indole-3,1'-3,12a-dihydro-2H-naphtho[2,1-e]indolizine]-2-one is CC(=O)[C@@H]1[C@H](C(=O)c2ccc(F)cc2)[C@]2(C(=O)Nc3ccccc32)[C@@H]2C=Cc3c(ccc4ccccc34)N12.
What is the InChIKey of (2'R,3R,3'S,12'aS)-3'-acetyl-2'-(4-fluorobenzoyl)spiro[1H-indole-3,1'-3,12a-dihydro-2H-naphtho[2,1-e]indolizine]-2-one?
The InChIKey is PYVLFAANCGCNQE-FQNXFSSYSA-N. The full InChI is InChI=1S/C32H23FN2O3/c1-18(36)29-28(30(37)20-10-13-21(33)14-11-20)32(24-8-4-5-9-25(24)34-31(32)38)27-17-15-23-22-7-3-2-6-19(22)12-16-26(23)35(27)29/h2-17,27-29H,1H3,(H,34,38)/t27-,28+,29+,32+/m0/s1.
What are the key properties of (2'R,3R,3'S,12'aS)-3'-acetyl-2'-(4-fluorobenzoyl)spiro[1H-indole-3,1'-3,12a-dihydro-2H-naphtho[2,1-e]indolizine]-2-one?
(2'R,3R,3'S,12'aS)-3'-acetyl-2'-(4-fluorobenzoyl)spiro[1H-indole-3,1'-3,12a-dihydro-2H-naphtho[2,1-e]indolizine]-2-one has a molecular weight of 502.55 g/mol, XLogP of 5.54, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2'R,3R,3'S,12'aS)-3'-acetyl-2'-(4-fluorobenzoyl)spiro[1H-indole-3,1'-3,12a-dihydro-2H-naphtho[2,1-e]indolizine]-2-one is sourced from PubChem (CID 92507430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).