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

C21H15ClN2OS — CID 135465465

IUPAC(2'S,3S)-5-chloro-2'-[6-(2-sulfanylphenyl)-2-pyridinyl]spiro[1H-indole-3,1'-cyclopropane]-2-one
SMILESO=C1Nc2ccc(Cl)cc2[C@@]12C[C@@H]2c1cccc(-c2ccccc2S)n1
InChIInChI=1S/C21H15ClN2OS/c22-12-8-9-18-14(10-12)21(20(25)24-18)11-15(21)17-6-3-5-16(23-17)13-4-1-2-7-19(13)26/h1-10,15,26H,11H2,(H,24,25)/t15-,21-/m1/s1
InChIKeyIVMFGLDLZXUIAG-QVKFZJNVSA-N
MW378.88 g/mol
LogP5.07
Rot. Bonds2

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

(2'S,3S)-5-chloro-2'-[6-(2-sulfanylphenyl)-2-pyridinyl]spiro[1H-indole-3,1'-cyclopropane]-2-one (PubChem CID 135465465) has the molecular formula C21H15ClN2OS and a molecular weight of 378.88 g/mol. Its IUPAC name is (2'S,3S)-5-chloro-2'-[6-(2-sulfanylphenyl)-2-pyridinyl]spiro[1H-indole-3,1'-cyclopropane]-2-one.

Molecular Properties

Compound Name(2'S,3S)-5-chloro-2'-[6-(2-sulfanylphenyl)-2-pyridinyl]spiro[1H-indole-3,1'-cyclopropane]-2-one
PubChem CID135465465
Molecular FormulaC21H15ClN2OS
Molecular Weight378.88 g/mol
Exact Mass378.06
IUPAC Name(2'S,3S)-5-chloro-2'-[6-(2-sulfanylphenyl)-2-pyridinyl]spiro[1H-indole-3,1'-cyclopropane]-2-one
SMILESO=C1Nc2ccc(Cl)cc2[C@@]12C[C@@H]2c1cccc(-c2ccccc2S)n1
InChIInChI=1S/C21H15ClN2OS/c22-12-8-9-18-14(10-12)21(20(25)24-18)11-15(21)17-6-3-5-16(23-17)13-4-1-2-7-19(13)26/h1-10,15,26H,11H2,(H,24,25)/t15-,21-/m1/s1
InChIKeyIVMFGLDLZXUIAG-QVKFZJNVSA-N
XLogP5.07
TPSA41.99 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.88
LogP ≤ 55.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

(1S,2S)-5'-chloro-2-(2-pyridyl)spiro[cyclopropane-1,3'-indoline]-2'-one
CID 15956383
(1S,2S)-5'-chloro-2-(6-methyl-2-pyridyl)spiro[cyclopropane-1,3'-indoline]-2'-one
CID 15956385
(1S,2S)-2-(6-bromo-2-pyridyl)-5'-chloro-spiro[cyclopropane-1,3'-indoline]-2'-one
CID 15956386
(1S,2S)-5'-chloro-2-(6-vinyl-2-pyridyl)spiro[cyclopropane-1,3'-indoline]-2'-one
CID 15956388
6-[(1S,2S)-5'-chloro-2'-oxo-spiro[cyclopropane-2,3'-indoline]-1-yl]-2-methylsulfanyl-pyridine-3-carbonitrile
CID 15956389
(1S,2S)-5'-chloro-2-(2-quinolyl)spiro[cyclopropane-1,3'-indoline]-2'-one
CID 15956392
(1S,2S)-5'-chloro-2-(6-phenyl-2-pyridyl)spiro[cyclopropane-1,3'-indoline]-2'-one
CID 15956397
(1S,2S)-5'-chloro-2-[6-(2-pyridyl)-2-pyridyl]spiro[cyclopropane-1,3'-indoline]-2'-one
CID 15956398
(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
(1R,3S)-5'-chloro-2,2-dimethyl-3-(2-quinolyl)spiro[cyclopropane-1,3'-indoline]-2'-one
CID 15956403

Frequently Asked Questions

What is the IUPAC name of (2'S,3S)-5-chloro-2'-[6-(2-sulfanylphenyl)-2-pyridinyl]spiro[1H-indole-3,1'-cyclopropane]-2-one?
The IUPAC name of (2'S,3S)-5-chloro-2'-[6-(2-sulfanylphenyl)-2-pyridinyl]spiro[1H-indole-3,1'-cyclopropane]-2-one (CID 135465465) is (2'S,3S)-5-chloro-2'-[6-(2-sulfanylphenyl)-2-pyridinyl]spiro[1H-indole-3,1'-cyclopropane]-2-one.
What is the SMILES notation for (2'S,3S)-5-chloro-2'-[6-(2-sulfanylphenyl)-2-pyridinyl]spiro[1H-indole-3,1'-cyclopropane]-2-one?
The canonical SMILES for (2'S,3S)-5-chloro-2'-[6-(2-sulfanylphenyl)-2-pyridinyl]spiro[1H-indole-3,1'-cyclopropane]-2-one is O=C1Nc2ccc(Cl)cc2[C@@]12C[C@@H]2c1cccc(-c2ccccc2S)n1.
What is the InChIKey of (2'S,3S)-5-chloro-2'-[6-(2-sulfanylphenyl)-2-pyridinyl]spiro[1H-indole-3,1'-cyclopropane]-2-one?
The InChIKey is IVMFGLDLZXUIAG-QVKFZJNVSA-N. The full InChI is InChI=1S/C21H15ClN2OS/c22-12-8-9-18-14(10-12)21(20(25)24-18)11-15(21)17-6-3-5-16(23-17)13-4-1-2-7-19(13)26/h1-10,15,26H,11H2,(H,24,25)/t15-,21-/m1/s1.
What are the key properties of (2'S,3S)-5-chloro-2'-[6-(2-sulfanylphenyl)-2-pyridinyl]spiro[1H-indole-3,1'-cyclopropane]-2-one?
(2'S,3S)-5-chloro-2'-[6-(2-sulfanylphenyl)-2-pyridinyl]spiro[1H-indole-3,1'-cyclopropane]-2-one has a molecular weight of 378.88 g/mol, XLogP of 5.07, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2'S,3S)-5-chloro-2'-[6-(2-sulfanylphenyl)-2-pyridinyl]spiro[1H-indole-3,1'-cyclopropane]-2-one is sourced from PubChem (CID 135465465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).