(2'S,3S)-5-chloro-2'-(3,5-dimethyl-4-nitro-2-pyridinyl)spiro[1H-indole-3,1'-cyclopropane]-2-one

C17H14ClN3O3 — CID 15956391

IUPAC(2'S,3S)-5-chloro-2'-(3,5-dimethyl-4-nitro-2-pyridinyl)spiro[1H-indole-3,1'-cyclopropane]-2-one
SMILESCc1cnc([C@H]2C[C@]23C(=O)Nc2ccc(Cl)cc23)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C17H14ClN3O3/c1-8-7-19-14(9(2)15(8)21(23)24)12-6-17(12)11-5-10(18)3-4-13(11)20-16(17)22/h3-5,7,12H,6H2,1-2H3,(H,20,22)/t12-,17-/m1/s1
InChIKeyDDFMYQBIQBWTSN-SJKOYZFVSA-N
MW343.77 g/mol
LogP3.64
Rot. Bonds2

About (2'S,3S)-5-chloro-2'-(3,5-dimethyl-4-nitro-2-pyridinyl)spiro[1H-indole-3,1'-cyclopropane]-2-one

(2'S,3S)-5-chloro-2'-(3,5-dimethyl-4-nitro-2-pyridinyl)spiro[1H-indole-3,1'-cyclopropane]-2-one (PubChem CID 15956391) has the molecular formula C17H14ClN3O3 and a molecular weight of 343.77 g/mol. Its IUPAC name is (2'S,3S)-5-chloro-2'-(3,5-dimethyl-4-nitro-2-pyridinyl)spiro[1H-indole-3,1'-cyclopropane]-2-one.

Molecular Properties

Compound Name(2'S,3S)-5-chloro-2'-(3,5-dimethyl-4-nitro-2-pyridinyl)spiro[1H-indole-3,1'-cyclopropane]-2-one
PubChem CID15956391
Molecular FormulaC17H14ClN3O3
Molecular Weight343.77 g/mol
Exact Mass343.07
IUPAC Name(2'S,3S)-5-chloro-2'-(3,5-dimethyl-4-nitro-2-pyridinyl)spiro[1H-indole-3,1'-cyclopropane]-2-one
SMILESCc1cnc([C@H]2C[C@]23C(=O)Nc2ccc(Cl)cc23)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C17H14ClN3O3/c1-8-7-19-14(9(2)15(8)21(23)24)12-6-17(12)11-5-10(18)3-4-13(11)20-16(17)22/h3-5,7,12H,6H2,1-2H3,(H,20,22)/t12-,17-/m1/s1
InChIKeyDDFMYQBIQBWTSN-SJKOYZFVSA-N
XLogP3.64
TPSA85.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.77
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(3-chloro-4-pyridinyl)-2-(1-propoxyindol-3-yl)acetamide
CID 141490253
HIV-1 inhibitor-30
CID 141490343
N-(3-chloro-4-pyridyl)-2-(1-pentoxyindol-3-yl)acetamide
CID 141490357
N-(3-chloro-4-pyridyl)-2-(1-methoxyindol-3-yl)acetamide
CID 141490365
(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-(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
(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
(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

Frequently Asked Questions

What is the IUPAC name of (2'S,3S)-5-chloro-2'-(3,5-dimethyl-4-nitro-2-pyridinyl)spiro[1H-indole-3,1'-cyclopropane]-2-one?
The IUPAC name of (2'S,3S)-5-chloro-2'-(3,5-dimethyl-4-nitro-2-pyridinyl)spiro[1H-indole-3,1'-cyclopropane]-2-one (CID 15956391) is (2'S,3S)-5-chloro-2'-(3,5-dimethyl-4-nitro-2-pyridinyl)spiro[1H-indole-3,1'-cyclopropane]-2-one.
What is the SMILES notation for (2'S,3S)-5-chloro-2'-(3,5-dimethyl-4-nitro-2-pyridinyl)spiro[1H-indole-3,1'-cyclopropane]-2-one?
The canonical SMILES for (2'S,3S)-5-chloro-2'-(3,5-dimethyl-4-nitro-2-pyridinyl)spiro[1H-indole-3,1'-cyclopropane]-2-one is Cc1cnc([C@H]2C[C@]23C(=O)Nc2ccc(Cl)cc23)c(C)c1[N+](=O)[O-].
What is the InChIKey of (2'S,3S)-5-chloro-2'-(3,5-dimethyl-4-nitro-2-pyridinyl)spiro[1H-indole-3,1'-cyclopropane]-2-one?
The InChIKey is DDFMYQBIQBWTSN-SJKOYZFVSA-N. The full InChI is InChI=1S/C17H14ClN3O3/c1-8-7-19-14(9(2)15(8)21(23)24)12-6-17(12)11-5-10(18)3-4-13(11)20-16(17)22/h3-5,7,12H,6H2,1-2H3,(H,20,22)/t12-,17-/m1/s1.
What are the key properties of (2'S,3S)-5-chloro-2'-(3,5-dimethyl-4-nitro-2-pyridinyl)spiro[1H-indole-3,1'-cyclopropane]-2-one?
(2'S,3S)-5-chloro-2'-(3,5-dimethyl-4-nitro-2-pyridinyl)spiro[1H-indole-3,1'-cyclopropane]-2-one has a molecular weight of 343.77 g/mol, XLogP of 3.64, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2'S,3S)-5-chloro-2'-(3,5-dimethyl-4-nitro-2-pyridinyl)spiro[1H-indole-3,1'-cyclopropane]-2-one is sourced from PubChem (CID 15956391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).