(2'S,3S)-5-chloro-2'-[6-(3-oxobut-1-enyl)-2-pyridinyl]spiro[1H-indole-3,1'-cyclopropane]-2-one

C19H15ClN2O2 — CID 15956399

IUPAC(2'S,3S)-5-chloro-2'-[6-(3-oxobut-1-enyl)-2-pyridinyl]spiro[1H-indole-3,1'-cyclopropane]-2-one
SMILESCC(=O)C=Cc1cccc([C@H]2C[C@]23C(=O)Nc2ccc(Cl)cc23)n1
InChIInChI=1S/C19H15ClN2O2/c1-11(23)5-7-13-3-2-4-16(21-13)15-10-19(15)14-9-12(20)6-8-17(14)22-18(19)24/h2-9,15H,10H2,1H3,(H,22,24)/t15-,19-/m1/s1
InChIKeyMCKATTUSXDYQCI-DNVCBOLYSA-N
MW338.79 g/mol
LogP3.71
Rot. Bonds3

About (2'S,3S)-5-chloro-2'-[6-(3-oxobut-1-enyl)-2-pyridinyl]spiro[1H-indole-3,1'-cyclopropane]-2-one

(2'S,3S)-5-chloro-2'-[6-(3-oxobut-1-enyl)-2-pyridinyl]spiro[1H-indole-3,1'-cyclopropane]-2-one (PubChem CID 15956399) has the molecular formula C19H15ClN2O2 and a molecular weight of 338.79 g/mol. Its IUPAC name is (2'S,3S)-5-chloro-2'-[6-(3-oxobut-1-enyl)-2-pyridinyl]spiro[1H-indole-3,1'-cyclopropane]-2-one.

Molecular Properties

Compound Name(2'S,3S)-5-chloro-2'-[6-(3-oxobut-1-enyl)-2-pyridinyl]spiro[1H-indole-3,1'-cyclopropane]-2-one
PubChem CID15956399
Molecular FormulaC19H15ClN2O2
Molecular Weight338.79 g/mol
Exact Mass338.08
IUPAC Name(2'S,3S)-5-chloro-2'-[6-(3-oxobut-1-enyl)-2-pyridinyl]spiro[1H-indole-3,1'-cyclopropane]-2-one
SMILESCC(=O)C=Cc1cccc([C@H]2C[C@]23C(=O)Nc2ccc(Cl)cc23)n1
InChIInChI=1S/C19H15ClN2O2/c1-11(23)5-7-13-3-2-4-16(21-13)15-10-19(15)14-9-12(20)6-8-17(14)22-18(19)24/h2-9,15H,10H2,1H3,(H,22,24)/t15-,19-/m1/s1
InChIKeyMCKATTUSXDYQCI-DNVCBOLYSA-N
XLogP3.71
TPSA59.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.79
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2'S,3S)-5-chloro-2'-[6-(3-oxobut-1-enyl)-2-pyridinyl]spiro[1H-indole-3,1'-cyclopropane]-2-one?
The IUPAC name of (2'S,3S)-5-chloro-2'-[6-(3-oxobut-1-enyl)-2-pyridinyl]spiro[1H-indole-3,1'-cyclopropane]-2-one (CID 15956399) is (2'S,3S)-5-chloro-2'-[6-(3-oxobut-1-enyl)-2-pyridinyl]spiro[1H-indole-3,1'-cyclopropane]-2-one.
What is the SMILES notation for (2'S,3S)-5-chloro-2'-[6-(3-oxobut-1-enyl)-2-pyridinyl]spiro[1H-indole-3,1'-cyclopropane]-2-one?
The canonical SMILES for (2'S,3S)-5-chloro-2'-[6-(3-oxobut-1-enyl)-2-pyridinyl]spiro[1H-indole-3,1'-cyclopropane]-2-one is CC(=O)C=Cc1cccc([C@H]2C[C@]23C(=O)Nc2ccc(Cl)cc23)n1.
What is the InChIKey of (2'S,3S)-5-chloro-2'-[6-(3-oxobut-1-enyl)-2-pyridinyl]spiro[1H-indole-3,1'-cyclopropane]-2-one?
The InChIKey is MCKATTUSXDYQCI-DNVCBOLYSA-N. The full InChI is InChI=1S/C19H15ClN2O2/c1-11(23)5-7-13-3-2-4-16(21-13)15-10-19(15)14-9-12(20)6-8-17(14)22-18(19)24/h2-9,15H,10H2,1H3,(H,22,24)/t15-,19-/m1/s1.
What are the key properties of (2'S,3S)-5-chloro-2'-[6-(3-oxobut-1-enyl)-2-pyridinyl]spiro[1H-indole-3,1'-cyclopropane]-2-one?
(2'S,3S)-5-chloro-2'-[6-(3-oxobut-1-enyl)-2-pyridinyl]spiro[1H-indole-3,1'-cyclopropane]-2-one has a molecular weight of 338.79 g/mol, XLogP of 3.71, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2'S,3S)-5-chloro-2'-[6-(3-oxobut-1-enyl)-2-pyridinyl]spiro[1H-indole-3,1'-cyclopropane]-2-one is sourced from PubChem (CID 15956399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).