(1'S,2'R,3S,3'aR)-1',2'-bis(3,4-dimethoxybenzoyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one

C37H32N2O7 — CID 98457007

IUPAC(1'S,2'R,3S,3'aR)-1',2'-bis(3,4-dimethoxybenzoyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one
SMILESCOc1ccc(C(=O)[C@@H]2[C@H](C(=O)c3ccc(OC)c(OC)c3)[C@@]3(C(=O)Nc4ccccc43)[C@H]3C=Cc4ccccc4N23)cc1OC
InChIInChI=1S/C37H32N2O7/c1-43-27-16-13-22(19-29(27)45-3)34(40)32-33(35(41)23-14-17-28(44-2)30(20-23)46-4)39-26-12-8-5-9-21(26)15-18-31(39)37(32)24-10-6-7-11-25(24)38-36(37)42/h5-20,31-33H,1-4H3,(H,38,42)/t31-,32-,33+,37+/m1/s1
InChIKeyOOJBRQKBSDPPRS-HREFQMLDSA-N
MW616.67 g/mol
LogP5.58
Rot. Bonds8

About (1'S,2'R,3S,3'aR)-1',2'-bis(3,4-dimethoxybenzoyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one

(1'S,2'R,3S,3'aR)-1',2'-bis(3,4-dimethoxybenzoyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one (PubChem CID 98457007) has the molecular formula C37H32N2O7 and a molecular weight of 616.67 g/mol. Its IUPAC name is (1'S,2'R,3S,3'aR)-1',2'-bis(3,4-dimethoxybenzoyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one.

Molecular Properties

Compound Name(1'S,2'R,3S,3'aR)-1',2'-bis(3,4-dimethoxybenzoyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one
PubChem CID98457007
Molecular FormulaC37H32N2O7
Molecular Weight616.67 g/mol
Exact Mass616.22
IUPAC Name(1'S,2'R,3S,3'aR)-1',2'-bis(3,4-dimethoxybenzoyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one
SMILESCOc1ccc(C(=O)[C@@H]2[C@H](C(=O)c3ccc(OC)c(OC)c3)[C@@]3(C(=O)Nc4ccccc43)[C@H]3C=Cc4ccccc4N23)cc1OC
InChIInChI=1S/C37H32N2O7/c1-43-27-16-13-22(19-29(27)45-3)34(40)32-33(35(41)23-14-17-28(44-2)30(20-23)46-4)39-26-12-8-5-9-21(26)15-18-31(39)37(32)24-10-6-7-11-25(24)38-36(37)42/h5-20,31-33H,1-4H3,(H,38,42)/t31-,32-,33+,37+/m1/s1
InChIKeyOOJBRQKBSDPPRS-HREFQMLDSA-N
XLogP5.58
TPSA103.40 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.67
LogP ≤ 55.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (1'S,2'R,3S,3'aR)-1',2'-bis(3,4-dimethoxybenzoyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one with MolForge

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Related Compounds

(1'R,2'S,3R)-1'-benzoyl-2'-(3,4-dimethoxybenzoyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one
CID 127254809
(1'S,2'R,3S,3'aR)-1'-(4-bromobenzoyl)-2'-(3,4-dimethoxybenzoyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one
CID 99665348
(1'R,2'S,3S,3'aS)-1'-(4-bromobenzoyl)-2'-(3,4-dimethoxybenzoyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one
CID 124798789
[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
(1'R,2'S,3R,3'aS)-2'-(3,4-dimethoxybenzoyl)-2-oxo-N-phenylspiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-1'-carboxamide
CID 95370716
(1'R,2'S,3R,3'aS)-1'-benzoyl-2'-(3-fluoro-4-methoxybenzoyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one
CID 100904139
(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
2'-(4-bromobenzoyl)-1'-(3,4,5-trimethoxybenzoyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one
CID 4220895
(1'R,2'R,3S,3'aR)-1'-benzoyl-2'-(3-methoxybenzoyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one
CID 6580517
(1'R,2'S,3S,3'aR)-1'-benzoyl-2'-(3-methoxybenzoyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one
CID 98450914
(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
(1'S,2'R,3R,3'aR)-2'-(4-chlorobenzoyl)-1'-(3-methoxybenzoyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one
CID 98326608

Frequently Asked Questions

What is the IUPAC name of (1'S,2'R,3S,3'aR)-1',2'-bis(3,4-dimethoxybenzoyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one?
The IUPAC name of (1'S,2'R,3S,3'aR)-1',2'-bis(3,4-dimethoxybenzoyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one (CID 98457007) is (1'S,2'R,3S,3'aR)-1',2'-bis(3,4-dimethoxybenzoyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one.
What is the SMILES notation for (1'S,2'R,3S,3'aR)-1',2'-bis(3,4-dimethoxybenzoyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one?
The canonical SMILES for (1'S,2'R,3S,3'aR)-1',2'-bis(3,4-dimethoxybenzoyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one is COc1ccc(C(=O)[C@@H]2[C@H](C(=O)c3ccc(OC)c(OC)c3)[C@@]3(C(=O)Nc4ccccc43)[C@H]3C=Cc4ccccc4N23)cc1OC.
What is the InChIKey of (1'S,2'R,3S,3'aR)-1',2'-bis(3,4-dimethoxybenzoyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one?
The InChIKey is OOJBRQKBSDPPRS-HREFQMLDSA-N. The full InChI is InChI=1S/C37H32N2O7/c1-43-27-16-13-22(19-29(27)45-3)34(40)32-33(35(41)23-14-17-28(44-2)30(20-23)46-4)39-26-12-8-5-9-21(26)15-18-31(39)37(32)24-10-6-7-11-25(24)38-36(37)42/h5-20,31-33H,1-4H3,(H,38,42)/t31-,32-,33+,37+/m1/s1.
What are the key properties of (1'S,2'R,3S,3'aR)-1',2'-bis(3,4-dimethoxybenzoyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one?
(1'S,2'R,3S,3'aR)-1',2'-bis(3,4-dimethoxybenzoyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one has a molecular weight of 616.67 g/mol, XLogP of 5.58, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1'S,2'R,3S,3'aR)-1',2'-bis(3,4-dimethoxybenzoyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one is sourced from PubChem (CID 98457007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).