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

C18H13ClN2O — CID 15956400

IUPAC(2'S,3S)-5-chloro-2'-(6-prop-1-ynyl-2-pyridinyl)spiro[1H-indole-3,1'-cyclopropane]-2-one
SMILESCC#Cc1cccc([C@H]2C[C@]23C(=O)Nc2ccc(Cl)cc23)n1
InChIInChI=1S/C18H13ClN2O/c1-2-4-12-5-3-6-15(20-12)14-10-18(14)13-9-11(19)7-8-16(13)21-17(18)22/h3,5-9,14H,10H2,1H3,(H,21,22)/t14-,18-/m1/s1
InChIKeyJAOGFQRDDBPUJT-RDTXWAMCSA-N
MW308.77 g/mol
LogP3.48
Rot. Bonds1

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

(2'S,3S)-5-chloro-2'-(6-prop-1-ynyl-2-pyridinyl)spiro[1H-indole-3,1'-cyclopropane]-2-one (PubChem CID 15956400) has the molecular formula C18H13ClN2O and a molecular weight of 308.77 g/mol. Its IUPAC name is (2'S,3S)-5-chloro-2'-(6-prop-1-ynyl-2-pyridinyl)spiro[1H-indole-3,1'-cyclopropane]-2-one.

Molecular Properties

Compound Name(2'S,3S)-5-chloro-2'-(6-prop-1-ynyl-2-pyridinyl)spiro[1H-indole-3,1'-cyclopropane]-2-one
PubChem CID15956400
Molecular FormulaC18H13ClN2O
Molecular Weight308.77 g/mol
Exact Mass308.07
IUPAC Name(2'S,3S)-5-chloro-2'-(6-prop-1-ynyl-2-pyridinyl)spiro[1H-indole-3,1'-cyclopropane]-2-one
SMILESCC#Cc1cccc([C@H]2C[C@]23C(=O)Nc2ccc(Cl)cc23)n1
InChIInChI=1S/C18H13ClN2O/c1-2-4-12-5-3-6-15(20-12)14-10-18(14)13-9-11(19)7-8-16(13)21-17(18)22/h3,5-9,14H,10H2,1H3,(H,21,22)/t14-,18-/m1/s1
InChIKeyJAOGFQRDDBPUJT-RDTXWAMCSA-N
XLogP3.48
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.77
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

SU 5614
CID 6536806
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
(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)-2-(5-bromo-2-pyridyl)-5'-chloro-spiro[cyclopropane-1,3'-indoline]-2'-one
CID 15956387
(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-(3,5-dimethyl-4-nitro-2-pyridyl)spiro[cyclopropane-1,3'-indoline]-2'-one
CID 15956391
(1S,2S)-5'-chloro-2-(2-quinolyl)spiro[cyclopropane-1,3'-indoline]-2'-one
CID 15956392
(1S,2S)-5'-chloro-2-[6-(1-methylpyrrol-2-yl)-2-pyridyl]spiro[cyclopropane-1,3'-indoline]-2'-one
CID 15956396
(1S,2S)-5'-chloro-2-(6-phenyl-2-pyridyl)spiro[cyclopropane-1,3'-indoline]-2'-one
CID 15956397

Frequently Asked Questions

What is the IUPAC name of (2'S,3S)-5-chloro-2'-(6-prop-1-ynyl-2-pyridinyl)spiro[1H-indole-3,1'-cyclopropane]-2-one?
The IUPAC name of (2'S,3S)-5-chloro-2'-(6-prop-1-ynyl-2-pyridinyl)spiro[1H-indole-3,1'-cyclopropane]-2-one (CID 15956400) is (2'S,3S)-5-chloro-2'-(6-prop-1-ynyl-2-pyridinyl)spiro[1H-indole-3,1'-cyclopropane]-2-one.
What is the SMILES notation for (2'S,3S)-5-chloro-2'-(6-prop-1-ynyl-2-pyridinyl)spiro[1H-indole-3,1'-cyclopropane]-2-one?
The canonical SMILES for (2'S,3S)-5-chloro-2'-(6-prop-1-ynyl-2-pyridinyl)spiro[1H-indole-3,1'-cyclopropane]-2-one is CC#Cc1cccc([C@H]2C[C@]23C(=O)Nc2ccc(Cl)cc23)n1.
What is the InChIKey of (2'S,3S)-5-chloro-2'-(6-prop-1-ynyl-2-pyridinyl)spiro[1H-indole-3,1'-cyclopropane]-2-one?
The InChIKey is JAOGFQRDDBPUJT-RDTXWAMCSA-N. The full InChI is InChI=1S/C18H13ClN2O/c1-2-4-12-5-3-6-15(20-12)14-10-18(14)13-9-11(19)7-8-16(13)21-17(18)22/h3,5-9,14H,10H2,1H3,(H,21,22)/t14-,18-/m1/s1.
What are the key properties of (2'S,3S)-5-chloro-2'-(6-prop-1-ynyl-2-pyridinyl)spiro[1H-indole-3,1'-cyclopropane]-2-one?
(2'S,3S)-5-chloro-2'-(6-prop-1-ynyl-2-pyridinyl)spiro[1H-indole-3,1'-cyclopropane]-2-one has a molecular weight of 308.77 g/mol, XLogP of 3.48, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2'S,3S)-5-chloro-2'-(6-prop-1-ynyl-2-pyridinyl)spiro[1H-indole-3,1'-cyclopropane]-2-one is sourced from PubChem (CID 15956400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).