(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

C34H25BrN2O4 — CID 98451464

IUPAC(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
SMILESCOc1ccc(C(=O)[C@H]2[C@@H](C(=O)c3ccc(Br)cc3)[C@]3(C(=O)Nc4ccccc43)[C@H]3C=Cc4ccccc4N23)cc1
InChIInChI=1S/C34H25BrN2O4/c1-41-24-17-12-22(13-18-24)32(39)30-29(31(38)21-10-15-23(35)16-11-21)34(25-7-3-4-8-26(25)36-33(34)40)28-19-14-20-6-2-5-9-27(20)37(28)30/h2-19,28-30H,1H3,(H,36,40)/t28-,29+,30-,34-/m1/s1
InChIKeyHWDZFRIBHGJGLH-YQQRZDPSSA-N
MW605.49 g/mol
LogP6.31
Rot. Bonds5

About (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

(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 (PubChem CID 98451464) has the molecular formula C34H25BrN2O4 and a molecular weight of 605.49 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID98451464
Molecular FormulaC34H25BrN2O4
Molecular Weight605.49 g/mol
Exact Mass604.10
IUPAC Name(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
SMILESCOc1ccc(C(=O)[C@H]2[C@@H](C(=O)c3ccc(Br)cc3)[C@]3(C(=O)Nc4ccccc43)[C@H]3C=Cc4ccccc4N23)cc1
InChIInChI=1S/C34H25BrN2O4/c1-41-24-17-12-22(13-18-24)32(39)30-29(31(38)21-10-15-23(35)16-11-21)34(25-7-3-4-8-26(25)36-33(34)40)28-19-14-20-6-2-5-9-27(20)37(28)30/h2-19,28-30H,1H3,(H,36,40)/t28-,29+,30-,34-/m1/s1
InChIKeyHWDZFRIBHGJGLH-YQQRZDPSSA-N
XLogP6.31
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.49
LogP ≤ 56.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(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
(1'S,2'S,3S,3'aR)-1'-(4-bromobenzoyl)-2'-(2,5-dimethoxybenzoyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one
CID 99671191
(1'R,2'S,3R,3'aS)-1'-(4-bromobenzoyl)-2'-(2,5-dimethoxybenzoyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one
CID 100862134
(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
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'-(4-bromobenzoyl)-7'-chloro-2'-(4-methoxybenzoyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one
CID 99660201
(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
2'-(4-methoxybenzoyl)-1'-(4-nitrobenzoyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one
CID 4871585
(1'S,2'R,3S,3'aS)-1'-(4-bromobenzoyl)-2'-(pyridine-4-carbonyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one
CID 100864461
2'-(4-bromobenzoyl)-1'-(pyridine-4-carbonyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one
CID 44663743
(1'S,2'R,3R,3'aR)-2'-(4-bromobenzoyl)-1'-(pyridine-4-carbonyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one
CID 98165749

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1ccc(C(=O)[C@H]2[C@@H](C(=O)c3ccc(Br)cc3)[C@]3(C(=O)Nc4ccccc43)[C@H]3C=Cc4ccccc4N23)cc1.
What is the InChIKey of (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?
The InChIKey is HWDZFRIBHGJGLH-YQQRZDPSSA-N. The full InChI is InChI=1S/C34H25BrN2O4/c1-41-24-17-12-22(13-18-24)32(39)30-29(31(38)21-10-15-23(35)16-11-21)34(25-7-3-4-8-26(25)36-33(34)40)28-19-14-20-6-2-5-9-27(20)37(28)30/h2-19,28-30H,1H3,(H,36,40)/t28-,29+,30-,34-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 605.49 g/mol, XLogP of 6.31, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 98451464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).