(1'S,2'R,3S,3'aR)-1'-benzoyl-2'-(pyridine-2-carbonyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one

C32H23N3O3 — CID 124793397

IUPAC(1'S,2'R,3S,3'aR)-1'-benzoyl-2'-(pyridine-2-carbonyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one
SMILESO=C(c1ccccc1)[C@@H]1[C@H](C(=O)c2ccccn2)[C@@]2(C(=O)Nc3ccccc32)[C@H]2C=Cc3ccccc3N12
InChIInChI=1S/C32H23N3O3/c36-29(21-11-2-1-3-12-21)28-27(30(37)24-15-8-9-19-33-24)32(22-13-5-6-14-23(22)34-31(32)38)26-18-17-20-10-4-7-16-25(20)35(26)28/h1-19,26-28H,(H,34,38)/t26-,27-,28+,32+/m1/s1
InChIKeyNHAQAWKNVZFSDC-QNNAYCHJSA-N
MW497.55 g/mol
LogP4.94
Rot. Bonds4

About (1'S,2'R,3S,3'aR)-1'-benzoyl-2'-(pyridine-2-carbonyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one

(1'S,2'R,3S,3'aR)-1'-benzoyl-2'-(pyridine-2-carbonyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one (PubChem CID 124793397) has the molecular formula C32H23N3O3 and a molecular weight of 497.55 g/mol. Its IUPAC name is (1'S,2'R,3S,3'aR)-1'-benzoyl-2'-(pyridine-2-carbonyl)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'-benzoyl-2'-(pyridine-2-carbonyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one
PubChem CID124793397
Molecular FormulaC32H23N3O3
Molecular Weight497.55 g/mol
Exact Mass497.17
IUPAC Name(1'S,2'R,3S,3'aR)-1'-benzoyl-2'-(pyridine-2-carbonyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one
SMILESO=C(c1ccccc1)[C@@H]1[C@H](C(=O)c2ccccn2)[C@@]2(C(=O)Nc3ccccc32)[C@H]2C=Cc3ccccc3N12
InChIInChI=1S/C32H23N3O3/c36-29(21-11-2-1-3-12-21)28-27(30(37)24-15-8-9-19-33-24)32(22-13-5-6-14-23(22)34-31(32)38)26-18-17-20-10-4-7-16-25(20)35(26)28/h1-19,26-28H,(H,34,38)/t26-,27-,28+,32+/m1/s1
InChIKeyNHAQAWKNVZFSDC-QNNAYCHJSA-N
XLogP4.94
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.55
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(1'S,2'R,3R,3'aR)-2'-(pyridine-2-carbonyl)-1'-(thiophene-2-carbonyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one
CID 6589188
(1'S,2'S,3R,3'aS)-1'-(4-chlorobenzoyl)-7'-methyl-2'-(pyridine-2-carbonyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one
CID 100881129
(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,3R,3'aR)-1'-benzoyl-2'-(2-fluorobenzoyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one
CID 93116514
(1'S,2'R,3S,3'aS)-1'-benzoyl-2'-(furan-2-carbonyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one
CID 124794552
(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'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
(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
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'aS)-1'-acetyl-7'-fluoro-2'-(pyridine-2-carbonyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one
CID 92507739
(1'S,2'R,3S,3'aR)-2'-benzoyl-1'-(2,2-dimethylpropanoyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one
CID 124825268

Frequently Asked Questions

What is the IUPAC name of (1'S,2'R,3S,3'aR)-1'-benzoyl-2'-(pyridine-2-carbonyl)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'-benzoyl-2'-(pyridine-2-carbonyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one (CID 124793397) is (1'S,2'R,3S,3'aR)-1'-benzoyl-2'-(pyridine-2-carbonyl)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'-benzoyl-2'-(pyridine-2-carbonyl)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'-benzoyl-2'-(pyridine-2-carbonyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one is O=C(c1ccccc1)[C@@H]1[C@H](C(=O)c2ccccn2)[C@@]2(C(=O)Nc3ccccc32)[C@H]2C=Cc3ccccc3N12.
What is the InChIKey of (1'S,2'R,3S,3'aR)-1'-benzoyl-2'-(pyridine-2-carbonyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one?
The InChIKey is NHAQAWKNVZFSDC-QNNAYCHJSA-N. The full InChI is InChI=1S/C32H23N3O3/c36-29(21-11-2-1-3-12-21)28-27(30(37)24-15-8-9-19-33-24)32(22-13-5-6-14-23(22)34-31(32)38)26-18-17-20-10-4-7-16-25(20)35(26)28/h1-19,26-28H,(H,34,38)/t26-,27-,28+,32+/m1/s1.
What are the key properties of (1'S,2'R,3S,3'aR)-1'-benzoyl-2'-(pyridine-2-carbonyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one?
(1'S,2'R,3S,3'aR)-1'-benzoyl-2'-(pyridine-2-carbonyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one has a molecular weight of 497.55 g/mol, XLogP of 4.94, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1'S,2'R,3S,3'aR)-1'-benzoyl-2'-(pyridine-2-carbonyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one is sourced from PubChem (CID 124793397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).