5-chloro-4'-[(3R)-3-(2-oxopropyl)pyrrolidin-1-yl]spiro[1H-pyrrolo[2,3-b]pyridine-3,1'-cyclohexane]-2-one

C19H24ClN3O2 — CID 161162548

IUPAC5-chloro-4'-[(3R)-3-(2-oxopropyl)pyrrolidin-1-yl]spiro[1H-pyrrolo[2,3-b]pyridine-3,1'-cyclohexane]-2-one
SMILESCC(=O)C[C@H]1CCN(C2CCC3(CC2)C(=O)Nc2ncc(Cl)cc23)C1
InChIInChI=1S/C19H24ClN3O2/c1-12(24)8-13-4-7-23(11-13)15-2-5-19(6-3-15)16-9-14(20)10-21-17(16)22-18(19)25/h9-10,13,15H,2-8,11H2,1H3,(H,21,22,25)/t13-,15?,19?/m1/s1
InChIKeyNSZIPZCKRUQXEO-VZDIAYEVSA-N
MW361.87 g/mol
LogP3.17
Rot. Bonds3

About 5-chloro-4'-[(3R)-3-(2-oxopropyl)pyrrolidin-1-yl]spiro[1H-pyrrolo[2,3-b]pyridine-3,1'-cyclohexane]-2-one

5-chloro-4'-[(3R)-3-(2-oxopropyl)pyrrolidin-1-yl]spiro[1H-pyrrolo[2,3-b]pyridine-3,1'-cyclohexane]-2-one (PubChem CID 161162548) has the molecular formula C19H24ClN3O2 and a molecular weight of 361.87 g/mol. Its IUPAC name is 5-chloro-4'-[(3R)-3-(2-oxopropyl)pyrrolidin-1-yl]spiro[1H-pyrrolo[2,3-b]pyridine-3,1'-cyclohexane]-2-one.

Molecular Properties

Compound Name5-chloro-4'-[(3R)-3-(2-oxopropyl)pyrrolidin-1-yl]spiro[1H-pyrrolo[2,3-b]pyridine-3,1'-cyclohexane]-2-one
PubChem CID161162548
Molecular FormulaC19H24ClN3O2
Molecular Weight361.87 g/mol
Exact Mass361.16
IUPAC Name5-chloro-4'-[(3R)-3-(2-oxopropyl)pyrrolidin-1-yl]spiro[1H-pyrrolo[2,3-b]pyridine-3,1'-cyclohexane]-2-one
SMILESCC(=O)C[C@H]1CCN(C2CCC3(CC2)C(=O)Nc2ncc(Cl)cc23)C1
InChIInChI=1S/C19H24ClN3O2/c1-12(24)8-13-4-7-23(11-13)15-2-5-19(6-3-15)16-9-14(20)10-21-17(16)22-18(19)25/h9-10,13,15H,2-8,11H2,1H3,(H,21,22,25)/t13-,15?,19?/m1/s1
InChIKeyNSZIPZCKRUQXEO-VZDIAYEVSA-N
XLogP3.17
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.87
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-4'-[(3R)-3-(2-oxopropyl)pyrrolidin-1-yl]spiro[1H-pyrrolo[2,3-b]pyridine-3,1'-cyclohexane]-2-one?
The IUPAC name of 5-chloro-4'-[(3R)-3-(2-oxopropyl)pyrrolidin-1-yl]spiro[1H-pyrrolo[2,3-b]pyridine-3,1'-cyclohexane]-2-one (CID 161162548) is 5-chloro-4'-[(3R)-3-(2-oxopropyl)pyrrolidin-1-yl]spiro[1H-pyrrolo[2,3-b]pyridine-3,1'-cyclohexane]-2-one.
What is the SMILES notation for 5-chloro-4'-[(3R)-3-(2-oxopropyl)pyrrolidin-1-yl]spiro[1H-pyrrolo[2,3-b]pyridine-3,1'-cyclohexane]-2-one?
The canonical SMILES for 5-chloro-4'-[(3R)-3-(2-oxopropyl)pyrrolidin-1-yl]spiro[1H-pyrrolo[2,3-b]pyridine-3,1'-cyclohexane]-2-one is CC(=O)C[C@H]1CCN(C2CCC3(CC2)C(=O)Nc2ncc(Cl)cc23)C1.
What is the InChIKey of 5-chloro-4'-[(3R)-3-(2-oxopropyl)pyrrolidin-1-yl]spiro[1H-pyrrolo[2,3-b]pyridine-3,1'-cyclohexane]-2-one?
The InChIKey is NSZIPZCKRUQXEO-VZDIAYEVSA-N. The full InChI is InChI=1S/C19H24ClN3O2/c1-12(24)8-13-4-7-23(11-13)15-2-5-19(6-3-15)16-9-14(20)10-21-17(16)22-18(19)25/h9-10,13,15H,2-8,11H2,1H3,(H,21,22,25)/t13-,15?,19?/m1/s1.
What are the key properties of 5-chloro-4'-[(3R)-3-(2-oxopropyl)pyrrolidin-1-yl]spiro[1H-pyrrolo[2,3-b]pyridine-3,1'-cyclohexane]-2-one?
5-chloro-4'-[(3R)-3-(2-oxopropyl)pyrrolidin-1-yl]spiro[1H-pyrrolo[2,3-b]pyridine-3,1'-cyclohexane]-2-one has a molecular weight of 361.87 g/mol, XLogP of 3.17, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4'-[(3R)-3-(2-oxopropyl)pyrrolidin-1-yl]spiro[1H-pyrrolo[2,3-b]pyridine-3,1'-cyclohexane]-2-one is sourced from PubChem (CID 161162548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).