(2'S,3R,3'R,10'bR)-3'-benzoyl-2'-(4-propoxybenzoyl)spiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-2-one

C36H30N2O4 — CID 100887875

IUPAC(2'S,3R,3'R,10'bR)-3'-benzoyl-2'-(4-propoxybenzoyl)spiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-2-one
SMILESCCCOc1ccc(C(=O)[C@@H]2[C@H](C(=O)c3ccccc3)N3C=Cc4ccccc4[C@@H]3[C@@]23C(=O)Nc2ccccc23)cc1
InChIInChI=1S/C36H30N2O4/c1-2-22-42-26-18-16-25(17-19-26)32(39)30-31(33(40)24-11-4-3-5-12-24)38-21-20-23-10-6-7-13-27(23)34(38)36(30)28-14-8-9-15-29(28)37-35(36)41/h3-21,30-31,34H,2,22H2,1H3,(H,37,41)/t30-,31+,34+,36-/m0/s1
InChIKeyBHTAONNSBUPQGY-XMFJDCMESA-N
MW554.65 g/mol
LogP6.46
Rot. Bonds7

About (2'S,3R,3'R,10'bR)-3'-benzoyl-2'-(4-propoxybenzoyl)spiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-2-one

(2'S,3R,3'R,10'bR)-3'-benzoyl-2'-(4-propoxybenzoyl)spiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-2-one (PubChem CID 100887875) has the molecular formula C36H30N2O4 and a molecular weight of 554.65 g/mol. Its IUPAC name is (2'S,3R,3'R,10'bR)-3'-benzoyl-2'-(4-propoxybenzoyl)spiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-2-one.

Molecular Properties

Compound Name(2'S,3R,3'R,10'bR)-3'-benzoyl-2'-(4-propoxybenzoyl)spiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-2-one
PubChem CID100887875
Molecular FormulaC36H30N2O4
Molecular Weight554.65 g/mol
Exact Mass554.22
IUPAC Name(2'S,3R,3'R,10'bR)-3'-benzoyl-2'-(4-propoxybenzoyl)spiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-2-one
SMILESCCCOc1ccc(C(=O)[C@@H]2[C@H](C(=O)c3ccccc3)N3C=Cc4ccccc4[C@@H]3[C@@]23C(=O)Nc2ccccc23)cc1
InChIInChI=1S/C36H30N2O4/c1-2-22-42-26-18-16-25(17-19-26)32(39)30-31(33(40)24-11-4-3-5-12-24)38-21-20-23-10-6-7-13-27(23)34(38)36(30)28-14-8-9-15-29(28)37-35(36)41/h3-21,30-31,34H,2,22H2,1H3,(H,37,41)/t30-,31+,34+,36-/m0/s1
InChIKeyBHTAONNSBUPQGY-XMFJDCMESA-N
XLogP6.46
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.65
LogP ≤ 56.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (2'S,3R,3'R,10'bR)-3'-benzoyl-2'-(4-propoxybenzoyl)spiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-2-one with MolForge

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Related Compounds

3'-(3-nitrobenzoyl)-2'-(4-propoxybenzoyl)spiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-2-one
CID 44666614
(2'R,3S,3'S,10'bR)-2'-benzoyl-3'-(2-propoxybenzoyl)spiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-2-one
CID 124869432
(2'R,3S,3'S,10'bR)-3'-(2,4-dichlorobenzoyl)-2'-(4-propoxybenzoyl)spiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-2-one
CID 98433075
(2'R,3S,3'S,10'bS)-2',3'-dibenzoylspiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-2-one
CID 100849591
2'-(4-methoxybenzoyl)-3'-(2-propoxybenzoyl)spiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-2-one
CID 44666438
2'-(4-methylbenzoyl)-3'-(2-propoxybenzoyl)spiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-2-one
CID 44663716
(2'R,3R,3'S,10'bS)-2'-benzoyl-3'-(3,4-dimethoxybenzoyl)spiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-2-one
CID 124798661
(2'S,3S,3'R,10'bR)-3'-(4-methoxybenzoyl)-2'-(4-prop-2-enoxybenzoyl)spiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-2-one
CID 100846746
(2'S,3S,3'R,10'bR)-3'-(4-chlorobenzoyl)-2'-(4-methoxybenzoyl)spiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-2-one
CID 98451755
(2'R,3S,3'R,10'bR)-3'-(4-propan-2-yloxybenzoyl)-2'-(4-propylbenzoyl)spiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-2-one
CID 98435353
(2'S,3R,3'R,10'bS)-3'-benzoyl-2'-(3-methoxybenzoyl)spiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-2-one
CID 124818292
[4-[(2'R,3S,3'S,10'bS)-2'-(4-methylbenzoyl)-2-oxospiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-3'-carbonyl]phenyl] acetate
CID 100846492

Frequently Asked Questions

What is the IUPAC name of (2'S,3R,3'R,10'bR)-3'-benzoyl-2'-(4-propoxybenzoyl)spiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-2-one?
The IUPAC name of (2'S,3R,3'R,10'bR)-3'-benzoyl-2'-(4-propoxybenzoyl)spiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-2-one (CID 100887875) is (2'S,3R,3'R,10'bR)-3'-benzoyl-2'-(4-propoxybenzoyl)spiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-2-one.
What is the SMILES notation for (2'S,3R,3'R,10'bR)-3'-benzoyl-2'-(4-propoxybenzoyl)spiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-2-one?
The canonical SMILES for (2'S,3R,3'R,10'bR)-3'-benzoyl-2'-(4-propoxybenzoyl)spiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-2-one is CCCOc1ccc(C(=O)[C@@H]2[C@H](C(=O)c3ccccc3)N3C=Cc4ccccc4[C@@H]3[C@@]23C(=O)Nc2ccccc23)cc1.
What is the InChIKey of (2'S,3R,3'R,10'bR)-3'-benzoyl-2'-(4-propoxybenzoyl)spiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-2-one?
The InChIKey is BHTAONNSBUPQGY-XMFJDCMESA-N. The full InChI is InChI=1S/C36H30N2O4/c1-2-22-42-26-18-16-25(17-19-26)32(39)30-31(33(40)24-11-4-3-5-12-24)38-21-20-23-10-6-7-13-27(23)34(38)36(30)28-14-8-9-15-29(28)37-35(36)41/h3-21,30-31,34H,2,22H2,1H3,(H,37,41)/t30-,31+,34+,36-/m0/s1.
What are the key properties of (2'S,3R,3'R,10'bR)-3'-benzoyl-2'-(4-propoxybenzoyl)spiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-2-one?
(2'S,3R,3'R,10'bR)-3'-benzoyl-2'-(4-propoxybenzoyl)spiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-2-one has a molecular weight of 554.65 g/mol, XLogP of 6.46, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2'S,3R,3'R,10'bR)-3'-benzoyl-2'-(4-propoxybenzoyl)spiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-2-one is sourced from PubChem (CID 100887875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).