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

C17H14BrClN2O — CID 15956401

IUPAC(3R,3'S)-3'-(6-bromo-2-pyridinyl)-5-chloro-2',2'-dimethylspiro[1H-indole-3,1'-cyclopropane]-2-one
SMILESCC1(C)[C@H](c2cccc(Br)n2)[C@@]12C(=O)Nc1ccc(Cl)cc12
InChIInChI=1S/C17H14BrClN2O/c1-16(2)14(12-4-3-5-13(18)20-12)17(16)10-8-9(19)6-7-11(10)21-15(17)22/h3-8,14H,1-2H3,(H,21,22)/t14-,17-/m0/s1
InChIKeyNDHZUYMFCFCLSA-YOEHRIQHSA-N
MW377.67 g/mol
LogP4.51
Rot. Bonds1

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

(3R,3'S)-3'-(6-bromo-2-pyridinyl)-5-chloro-2',2'-dimethylspiro[1H-indole-3,1'-cyclopropane]-2-one (PubChem CID 15956401) has the molecular formula C17H14BrClN2O and a molecular weight of 377.67 g/mol. Its IUPAC name is (3R,3'S)-3'-(6-bromo-2-pyridinyl)-5-chloro-2',2'-dimethylspiro[1H-indole-3,1'-cyclopropane]-2-one.

Molecular Properties

Compound Name(3R,3'S)-3'-(6-bromo-2-pyridinyl)-5-chloro-2',2'-dimethylspiro[1H-indole-3,1'-cyclopropane]-2-one
PubChem CID15956401
Molecular FormulaC17H14BrClN2O
Molecular Weight377.67 g/mol
Exact Mass376.00
IUPAC Name(3R,3'S)-3'-(6-bromo-2-pyridinyl)-5-chloro-2',2'-dimethylspiro[1H-indole-3,1'-cyclopropane]-2-one
SMILESCC1(C)[C@H](c2cccc(Br)n2)[C@@]12C(=O)Nc1ccc(Cl)cc12
InChIInChI=1S/C17H14BrClN2O/c1-16(2)14(12-4-3-5-13(18)20-12)17(16)10-8-9(19)6-7-11(10)21-15(17)22/h3-8,14H,1-2H3,(H,21,22)/t14-,17-/m0/s1
InChIKeyNDHZUYMFCFCLSA-YOEHRIQHSA-N
XLogP4.51
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.67
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', '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)-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-(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)-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 (3R,3'S)-3'-(6-bromo-2-pyridinyl)-5-chloro-2',2'-dimethylspiro[1H-indole-3,1'-cyclopropane]-2-one?
The IUPAC name of (3R,3'S)-3'-(6-bromo-2-pyridinyl)-5-chloro-2',2'-dimethylspiro[1H-indole-3,1'-cyclopropane]-2-one (CID 15956401) is (3R,3'S)-3'-(6-bromo-2-pyridinyl)-5-chloro-2',2'-dimethylspiro[1H-indole-3,1'-cyclopropane]-2-one.
What is the SMILES notation for (3R,3'S)-3'-(6-bromo-2-pyridinyl)-5-chloro-2',2'-dimethylspiro[1H-indole-3,1'-cyclopropane]-2-one?
The canonical SMILES for (3R,3'S)-3'-(6-bromo-2-pyridinyl)-5-chloro-2',2'-dimethylspiro[1H-indole-3,1'-cyclopropane]-2-one is CC1(C)[C@H](c2cccc(Br)n2)[C@@]12C(=O)Nc1ccc(Cl)cc12.
What is the InChIKey of (3R,3'S)-3'-(6-bromo-2-pyridinyl)-5-chloro-2',2'-dimethylspiro[1H-indole-3,1'-cyclopropane]-2-one?
The InChIKey is NDHZUYMFCFCLSA-YOEHRIQHSA-N. The full InChI is InChI=1S/C17H14BrClN2O/c1-16(2)14(12-4-3-5-13(18)20-12)17(16)10-8-9(19)6-7-11(10)21-15(17)22/h3-8,14H,1-2H3,(H,21,22)/t14-,17-/m0/s1.
What are the key properties of (3R,3'S)-3'-(6-bromo-2-pyridinyl)-5-chloro-2',2'-dimethylspiro[1H-indole-3,1'-cyclopropane]-2-one?
(3R,3'S)-3'-(6-bromo-2-pyridinyl)-5-chloro-2',2'-dimethylspiro[1H-indole-3,1'-cyclopropane]-2-one has a molecular weight of 377.67 g/mol, XLogP of 4.51, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,3'S)-3'-(6-bromo-2-pyridinyl)-5-chloro-2',2'-dimethylspiro[1H-indole-3,1'-cyclopropane]-2-one is sourced from PubChem (CID 15956401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).