(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

C32H23ClN2O3 — CID 100819313

IUPAC(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
SMILESCC(=O)[C@@H]1[C@H](C(=O)c2ccccc2Cl)[C@@]2(C(=O)Nc3ccccc32)[C@@H]2C=Cc3c(ccc4ccccc34)N12
InChIInChI=1S/C32H23ClN2O3/c1-18(36)29-28(30(37)22-10-4-6-12-24(22)33)32(23-11-5-7-13-25(23)34-31(32)38)27-17-15-21-20-9-3-2-8-19(20)14-16-26(21)35(27)29/h2-17,27-29H,1H3,(H,34,38)/t27-,28+,29+,32-/m0/s1
InChIKeyJNONEFZBHJQXSE-MLSLEFIRSA-N
MW519.00 g/mol
LogP6.06
Rot. Bonds3

About (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

(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 (PubChem CID 100819313) has the molecular formula C32H23ClN2O3 and a molecular weight of 519.00 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID100819313
Molecular FormulaC32H23ClN2O3
Molecular Weight519.00 g/mol
Exact Mass518.14
IUPAC Name(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
SMILESCC(=O)[C@@H]1[C@H](C(=O)c2ccccc2Cl)[C@@]2(C(=O)Nc3ccccc32)[C@@H]2C=Cc3c(ccc4ccccc34)N12
InChIInChI=1S/C32H23ClN2O3/c1-18(36)29-28(30(37)22-10-4-6-12-24(22)33)32(23-11-5-7-13-25(23)34-31(32)38)27-17-15-21-20-9-3-2-8-19(20)14-16-26(21)35(27)29/h2-17,27-29H,1H3,(H,34,38)/t27-,28+,29+,32-/m0/s1
InChIKeyJNONEFZBHJQXSE-MLSLEFIRSA-N
XLogP6.06
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.00
LogP ≤ 56.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(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
(1'S,2'R,3S,3'aS)-1'-acetyl-2'-(2-chlorobenzoyl)-7'-methoxyspiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one
CID 124773325
(1'S,2'R,3S,3'aR)-1',2'-bis(2-chlorobenzoyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one
CID 124770316
(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'S,2'R,3S,3'aR)-1'-benzoyl-2'-(2-chlorobenzoyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one
CID 124788155
1'-benzoyl-2'-(2-chlorobenzoyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one
CID 3719343
(1'S,2'R,3S,3'aR)-1'-acetyl-2'-(2-chlorobenzoyl)-5',7'-dimethylspiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one
CID 124773281
(1'R,2'S,3R,3'aR)-7'-chloro-2'-(2-chlorobenzoyl)-1'-(2,2-dimethylpropanoyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one
CID 98453299
(1'R,2'R,3R,3'aR)-1'-benzoyl-7'-chloro-2'-(2-chlorobenzoyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one
CID 98378991
(1'S,2'S,3R,3'aS)-2'-(2-chlorobenzoyl)-1'-(2,2-dimethylpropanoyl)-7'-methylspiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one
CID 100880336
(1'S,2'R,3S,3'aR)-1'-(2-chlorobenzoyl)-2'-(4-chlorobenzoyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one
CID 98693276
(1'S,2'R,3S,3'aS)-2'-(2-chlorobenzoyl)-1'-(thiophene-2-carbonyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one
CID 100822310

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(=O)[C@@H]1[C@H](C(=O)c2ccccc2Cl)[C@@]2(C(=O)Nc3ccccc32)[C@@H]2C=Cc3c(ccc4ccccc34)N12.
What is the InChIKey of (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?
The InChIKey is JNONEFZBHJQXSE-MLSLEFIRSA-N. The full InChI is InChI=1S/C32H23ClN2O3/c1-18(36)29-28(30(37)22-10-4-6-12-24(22)33)32(23-11-5-7-13-25(23)34-31(32)38)27-17-15-21-20-9-3-2-8-19(20)14-16-26(21)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,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?
(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 has a molecular weight of 519.00 g/mol, XLogP of 6.06, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 100819313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).