(3R,3'S)-5-chloro-3'-(6-ethenyl-2-pyridinyl)-2',2'-dimethylspiro[1H-indole-3,1'-cyclopropane]-2-one

C19H17ClN2O — CID 15956402

IUPAC(3R,3'S)-5-chloro-3'-(6-ethenyl-2-pyridinyl)-2',2'-dimethylspiro[1H-indole-3,1'-cyclopropane]-2-one
SMILESC=Cc1cccc([C@H]2C(C)(C)[C@]23C(=O)Nc2ccc(Cl)cc23)n1
InChIInChI=1S/C19H17ClN2O/c1-4-12-6-5-7-15(21-12)16-18(2,3)19(16)13-10-11(20)8-9-14(13)22-17(19)23/h4-10,16H,1H2,2-3H3,(H,22,23)/t16-,19-/m0/s1
InChIKeyOLPWFQJKAVAGGV-LPHOPBHVSA-N
MW324.81 g/mol
LogP4.39
Rot. Bonds2

About (3R,3'S)-5-chloro-3'-(6-ethenyl-2-pyridinyl)-2',2'-dimethylspiro[1H-indole-3,1'-cyclopropane]-2-one

(3R,3'S)-5-chloro-3'-(6-ethenyl-2-pyridinyl)-2',2'-dimethylspiro[1H-indole-3,1'-cyclopropane]-2-one (PubChem CID 15956402) has the molecular formula C19H17ClN2O and a molecular weight of 324.81 g/mol. Its IUPAC name is (3R,3'S)-5-chloro-3'-(6-ethenyl-2-pyridinyl)-2',2'-dimethylspiro[1H-indole-3,1'-cyclopropane]-2-one.

Molecular Properties

Compound Name(3R,3'S)-5-chloro-3'-(6-ethenyl-2-pyridinyl)-2',2'-dimethylspiro[1H-indole-3,1'-cyclopropane]-2-one
PubChem CID15956402
Molecular FormulaC19H17ClN2O
Molecular Weight324.81 g/mol
Exact Mass324.10
IUPAC Name(3R,3'S)-5-chloro-3'-(6-ethenyl-2-pyridinyl)-2',2'-dimethylspiro[1H-indole-3,1'-cyclopropane]-2-one
SMILESC=Cc1cccc([C@H]2C(C)(C)[C@]23C(=O)Nc2ccc(Cl)cc23)n1
InChIInChI=1S/C19H17ClN2O/c1-4-12-6-5-7-15(21-12)16-18(2,3)19(16)13-10-11(20)8-9-14(13)22-17(19)23/h4-10,16H,1H2,2-3H3,(H,22,23)/t16-,19-/m0/s1
InChIKeyOLPWFQJKAVAGGV-LPHOPBHVSA-N
XLogP4.39
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.81
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

EX 527
CID 5113032
SU 5614
CID 6536806
(1S)-6-chloro-2,3,4,9-tetrahydro-1H-carbazole-1-carboxamide
CID 707029
9-Chloro-7,12-dihydroindolo[3,2-d][1]benzazepin-6(5H)-one
CID 383785
(R)-6-Chloro-2,3,4,9-tetrahydro-1H-carbazole-1-carboxamide
CID 707032
6-chloro-N,N-diethyl-2,3,4,9-tetrahydro-1H-carbazole-1-carboxamide
CID 2859649
2-[5-chloro-2-(4-chlorophenyl)-1H-indol-3-yl]-N,N-dihexylacetamide
CID 3995234
2-[5-Chloro-2-(4-fluorophenyl)-1H-indol-3-YL]-N,N-dihexylacetamide
CID 10096284
2-[2-(3-Chloro-phenyl)-1H-indol-3-yl]-N,N-dipropyl-acetamide
CID 10090458
2-[5-Chloro-2-(4-chloro-phenyl)-1H-indol-3-yl]-N,N-dipropyl-acetamide
CID 10453776
2-(5-chloro-2-phenyl-1H-indol-3-yl)-N,N-dihexyl-acetamide
CID 10479052
(1S,2S)-5'-chloro-2-(2-pyridyl)spiro[cyclopropane-1,3'-indoline]-2'-one
CID 15956383

Frequently Asked Questions

What is the IUPAC name of (3R,3'S)-5-chloro-3'-(6-ethenyl-2-pyridinyl)-2',2'-dimethylspiro[1H-indole-3,1'-cyclopropane]-2-one?
The IUPAC name of (3R,3'S)-5-chloro-3'-(6-ethenyl-2-pyridinyl)-2',2'-dimethylspiro[1H-indole-3,1'-cyclopropane]-2-one (CID 15956402) is (3R,3'S)-5-chloro-3'-(6-ethenyl-2-pyridinyl)-2',2'-dimethylspiro[1H-indole-3,1'-cyclopropane]-2-one.
What is the SMILES notation for (3R,3'S)-5-chloro-3'-(6-ethenyl-2-pyridinyl)-2',2'-dimethylspiro[1H-indole-3,1'-cyclopropane]-2-one?
The canonical SMILES for (3R,3'S)-5-chloro-3'-(6-ethenyl-2-pyridinyl)-2',2'-dimethylspiro[1H-indole-3,1'-cyclopropane]-2-one is C=Cc1cccc([C@H]2C(C)(C)[C@]23C(=O)Nc2ccc(Cl)cc23)n1.
What is the InChIKey of (3R,3'S)-5-chloro-3'-(6-ethenyl-2-pyridinyl)-2',2'-dimethylspiro[1H-indole-3,1'-cyclopropane]-2-one?
The InChIKey is OLPWFQJKAVAGGV-LPHOPBHVSA-N. The full InChI is InChI=1S/C19H17ClN2O/c1-4-12-6-5-7-15(21-12)16-18(2,3)19(16)13-10-11(20)8-9-14(13)22-17(19)23/h4-10,16H,1H2,2-3H3,(H,22,23)/t16-,19-/m0/s1.
What are the key properties of (3R,3'S)-5-chloro-3'-(6-ethenyl-2-pyridinyl)-2',2'-dimethylspiro[1H-indole-3,1'-cyclopropane]-2-one?
(3R,3'S)-5-chloro-3'-(6-ethenyl-2-pyridinyl)-2',2'-dimethylspiro[1H-indole-3,1'-cyclopropane]-2-one has a molecular weight of 324.81 g/mol, XLogP of 4.39, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,3'S)-5-chloro-3'-(6-ethenyl-2-pyridinyl)-2',2'-dimethylspiro[1H-indole-3,1'-cyclopropane]-2-one is sourced from PubChem (CID 15956402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).