1'-(2-chlorobenzoyl)-5'-methyl-2'-(4-methylbenzoyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one

C35H27ClN2O3 — CID 4872116

IUPAC1'-(2-chlorobenzoyl)-5'-methyl-2'-(4-methylbenzoyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one
SMILESCC1=CC2N(c3ccccc31)C(C(=O)c1ccccc1Cl)C(C(=O)c1ccc(C)cc1)C21C(=O)Nc2ccccc21
InChIInChI=1S/C35H27ClN2O3/c1-20-15-17-22(18-16-20)32(39)30-31(33(40)24-10-3-6-12-26(24)36)38-28-14-8-4-9-23(28)21(2)19-29(38)35(30)25-11-5-7-13-27(25)37-34(35)41/h3-19,29-31H,1-2H3,(H,37,41)
InChIKeyDNYVYVFATVMBQS-UHFFFAOYSA-N
MW559.07 g/mol
LogP6.89
Rot. Bonds4

About 1'-(2-chlorobenzoyl)-5'-methyl-2'-(4-methylbenzoyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one

1'-(2-chlorobenzoyl)-5'-methyl-2'-(4-methylbenzoyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one (PubChem CID 4872116) has the molecular formula C35H27ClN2O3 and a molecular weight of 559.07 g/mol. Its IUPAC name is 1'-(2-chlorobenzoyl)-5'-methyl-2'-(4-methylbenzoyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one.

Molecular Properties

Compound Name1'-(2-chlorobenzoyl)-5'-methyl-2'-(4-methylbenzoyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one
PubChem CID4872116
Molecular FormulaC35H27ClN2O3
Molecular Weight559.07 g/mol
Exact Mass558.17
IUPAC Name1'-(2-chlorobenzoyl)-5'-methyl-2'-(4-methylbenzoyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one
SMILESCC1=CC2N(c3ccccc31)C(C(=O)c1ccccc1Cl)C(C(=O)c1ccc(C)cc1)C21C(=O)Nc2ccccc21
InChIInChI=1S/C35H27ClN2O3/c1-20-15-17-22(18-16-20)32(39)30-31(33(40)24-10-3-6-12-26(24)36)38-28-14-8-4-9-23(28)21(2)19-29(38)35(30)25-11-5-7-13-27(25)37-34(35)41/h3-19,29-31H,1-2H3,(H,37,41)
InChIKeyDNYVYVFATVMBQS-UHFFFAOYSA-N
XLogP6.89
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.07
LogP ≤ 56.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(1'S,2'S,3R,3'aS)-1'-(2-chlorobenzoyl)-2'-(4-chlorobenzoyl)-5'-methylspiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one
CID 124774830
(1'S,2'S,3S,3'aS)-1'-(2-chlorobenzoyl)-2'-(4-fluorobenzoyl)-5'-methylspiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one
CID 100877049
(1'R,2'S,3R,3'aS)-2'-(1,3-benzodioxole-5-carbonyl)-1'-(2-chlorobenzoyl)-5'-methylspiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one
CID 98326526
(1'S,2'S,3S,3'aS)-2'-(2-chlorobenzoyl)-5'-methyl-1'-(4-nitrobenzoyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one
CID 100871684
(1'R,2'S,3R,3'aR)-2'-(2-chlorobenzoyl)-5'-methyl-1'-(4-nitrobenzoyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one
CID 98455606
(1'R,2'S,3S,3'aR)-1'-benzoyl-2'-(4-chlorobenzoyl)-5'-methylspiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one
CID 98454237
(1'S,2'R,3R,3'aS)-2'-benzoyl-1'-(4-chlorobenzoyl)-5'-methylspiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one
CID 124773307
2'-(2-chlorobenzoyl)-1'-(2,2-dimethylpropanoyl)-5'-methylspiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one
CID 3992614
(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,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,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'S,2'R,3S,3'aR)-2'-(4-chlorobenzoyl)-1'-(4-methoxybenzoyl)-5'-methylspiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one
CID 124770430

Frequently Asked Questions

What is the IUPAC name of 1'-(2-chlorobenzoyl)-5'-methyl-2'-(4-methylbenzoyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one?
The IUPAC name of 1'-(2-chlorobenzoyl)-5'-methyl-2'-(4-methylbenzoyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one (CID 4872116) is 1'-(2-chlorobenzoyl)-5'-methyl-2'-(4-methylbenzoyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one.
What is the SMILES notation for 1'-(2-chlorobenzoyl)-5'-methyl-2'-(4-methylbenzoyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one?
The canonical SMILES for 1'-(2-chlorobenzoyl)-5'-methyl-2'-(4-methylbenzoyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one is CC1=CC2N(c3ccccc31)C(C(=O)c1ccccc1Cl)C(C(=O)c1ccc(C)cc1)C21C(=O)Nc2ccccc21.
What is the InChIKey of 1'-(2-chlorobenzoyl)-5'-methyl-2'-(4-methylbenzoyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one?
The InChIKey is DNYVYVFATVMBQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H27ClN2O3/c1-20-15-17-22(18-16-20)32(39)30-31(33(40)24-10-3-6-12-26(24)36)38-28-14-8-4-9-23(28)21(2)19-29(38)35(30)25-11-5-7-13-27(25)37-34(35)41/h3-19,29-31H,1-2H3,(H,37,41).
What are the key properties of 1'-(2-chlorobenzoyl)-5'-methyl-2'-(4-methylbenzoyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one?
1'-(2-chlorobenzoyl)-5'-methyl-2'-(4-methylbenzoyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one has a molecular weight of 559.07 g/mol, XLogP of 6.89, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-(2-chlorobenzoyl)-5'-methyl-2'-(4-methylbenzoyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one is sourced from PubChem (CID 4872116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).