6-[(1'S,3S)-5-chloro-2-oxospiro[1H-indole-3,2'-cyclopropane]-1'-yl]-2-methylsulfanylpyridine-3-carbonitrile

C17H12ClN3OS — CID 15956389

IUPAC6-[(1'S,3S)-5-chloro-2-oxospiro[1H-indole-3,2'-cyclopropane]-1'-yl]-2-methylsulfanylpyridine-3-carbonitrile
SMILESCSc1nc([C@H]2C[C@]23C(=O)Nc2ccc(Cl)cc23)ccc1C#N
InChIInChI=1S/C17H12ClN3OS/c1-23-15-9(8-19)2-4-14(20-15)12-7-17(12)11-6-10(18)3-5-13(11)21-16(17)22/h2-6,12H,7H2,1H3,(H,21,22)/t12-,17-/m1/s1
InChIKeyPJOFBKKJKSRZDZ-SJKOYZFVSA-N
MW341.82 g/mol
LogP3.71
Rot. Bonds2

About 6-[(1'S,3S)-5-chloro-2-oxospiro[1H-indole-3,2'-cyclopropane]-1'-yl]-2-methylsulfanylpyridine-3-carbonitrile

6-[(1'S,3S)-5-chloro-2-oxospiro[1H-indole-3,2'-cyclopropane]-1'-yl]-2-methylsulfanylpyridine-3-carbonitrile (PubChem CID 15956389) has the molecular formula C17H12ClN3OS and a molecular weight of 341.82 g/mol. Its IUPAC name is 6-[(1'S,3S)-5-chloro-2-oxospiro[1H-indole-3,2'-cyclopropane]-1'-yl]-2-methylsulfanylpyridine-3-carbonitrile.

Molecular Properties

Compound Name6-[(1'S,3S)-5-chloro-2-oxospiro[1H-indole-3,2'-cyclopropane]-1'-yl]-2-methylsulfanylpyridine-3-carbonitrile
PubChem CID15956389
Molecular FormulaC17H12ClN3OS
Molecular Weight341.82 g/mol
Exact Mass341.04
IUPAC Name6-[(1'S,3S)-5-chloro-2-oxospiro[1H-indole-3,2'-cyclopropane]-1'-yl]-2-methylsulfanylpyridine-3-carbonitrile
SMILESCSc1nc([C@H]2C[C@]23C(=O)Nc2ccc(Cl)cc23)ccc1C#N
InChIInChI=1S/C17H12ClN3OS/c1-23-15-9(8-19)2-4-14(20-15)12-7-17(12)11-6-10(18)3-5-13(11)21-16(17)22/h2-6,12H,7H2,1H3,(H,21,22)/t12-,17-/m1/s1
InChIKeyPJOFBKKJKSRZDZ-SJKOYZFVSA-N
XLogP3.71
TPSA65.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.82
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(1S,2S)-5'-chloro-2-(6-methyl-2-pyridyl)spiro[cyclopropane-1,3'-indoline]-2'-one
CID 15956385
(1S,2S)-5'-chloro-2-(6-vinyl-2-pyridyl)spiro[cyclopropane-1,3'-indoline]-2'-one
CID 15956388
(1S,2S)-5'-chloro-2-(6-phenyl-2-pyridyl)spiro[cyclopropane-1,3'-indoline]-2'-one
CID 15956397
(1S,2S)-5'-chloro-2-(6-prop-1-ynyl-2-pyridyl)spiro[cyclopropane-1,3'-indoline]-2'-one
CID 15956400
(1R,3S)-3-(6-bromo-2-pyridyl)-5'-chloro-2,2-dimethyl-spiro[cyclopropane-1,3'-indoline]-2'-one
CID 15956401
(1R,3S)-5'-chloro-2,2-dimethyl-3-(6-vinyl-2-pyridyl)spiro[cyclopropane-1,3'-indoline]-2'-one
CID 15956402
(2'S,3S)-5-chloro-2'-(6-thiophen-2-yl-2-pyridinyl)spiro[1H-indole-3,1'-cyclopropane]-2-one
CID 44410071
(2'S,3S)-5-chloro-2'-[6-[(E)-3-oxobut-1-enyl]-2-pyridinyl]spiro[1H-indole-3,1'-cyclopropane]-2-one
CID 20847145
(1S,2S)-5'-chloro-2-[6-(3-oxobut-1-enyl)-2-pyridyl]spiro[cyclopropane-1,3'-indoline]-2'-one
CID 15956399
(1S,2S)-5'-chloro-2-[6-(2-sulfanylphenyl)-2-pyridyl]spiro[cyclopropane-1,3'-indoline]-2'-one
CID 135465465
2-(3-Chloro-4-fluorophenyl)-3-[(3-cyano-6-cyclopropyl-2-pyridinyl)sulfanyl]propanamide
CID 175696730
N-(3-chloro-4-fluorophenyl)-3-cyano-6-cyclopropyl-2-methylsulfanylpyridine-4-carboxamide
CID 34365800

Frequently Asked Questions

What is the IUPAC name of 6-[(1'S,3S)-5-chloro-2-oxospiro[1H-indole-3,2'-cyclopropane]-1'-yl]-2-methylsulfanylpyridine-3-carbonitrile?
The IUPAC name of 6-[(1'S,3S)-5-chloro-2-oxospiro[1H-indole-3,2'-cyclopropane]-1'-yl]-2-methylsulfanylpyridine-3-carbonitrile (CID 15956389) is 6-[(1'S,3S)-5-chloro-2-oxospiro[1H-indole-3,2'-cyclopropane]-1'-yl]-2-methylsulfanylpyridine-3-carbonitrile.
What is the SMILES notation for 6-[(1'S,3S)-5-chloro-2-oxospiro[1H-indole-3,2'-cyclopropane]-1'-yl]-2-methylsulfanylpyridine-3-carbonitrile?
The canonical SMILES for 6-[(1'S,3S)-5-chloro-2-oxospiro[1H-indole-3,2'-cyclopropane]-1'-yl]-2-methylsulfanylpyridine-3-carbonitrile is CSc1nc([C@H]2C[C@]23C(=O)Nc2ccc(Cl)cc23)ccc1C#N.
What is the InChIKey of 6-[(1'S,3S)-5-chloro-2-oxospiro[1H-indole-3,2'-cyclopropane]-1'-yl]-2-methylsulfanylpyridine-3-carbonitrile?
The InChIKey is PJOFBKKJKSRZDZ-SJKOYZFVSA-N. The full InChI is InChI=1S/C17H12ClN3OS/c1-23-15-9(8-19)2-4-14(20-15)12-7-17(12)11-6-10(18)3-5-13(11)21-16(17)22/h2-6,12H,7H2,1H3,(H,21,22)/t12-,17-/m1/s1.
What are the key properties of 6-[(1'S,3S)-5-chloro-2-oxospiro[1H-indole-3,2'-cyclopropane]-1'-yl]-2-methylsulfanylpyridine-3-carbonitrile?
6-[(1'S,3S)-5-chloro-2-oxospiro[1H-indole-3,2'-cyclopropane]-1'-yl]-2-methylsulfanylpyridine-3-carbonitrile has a molecular weight of 341.82 g/mol, XLogP of 3.71, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(1'S,3S)-5-chloro-2-oxospiro[1H-indole-3,2'-cyclopropane]-1'-yl]-2-methylsulfanylpyridine-3-carbonitrile is sourced from PubChem (CID 15956389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).