(1E)-1-[1-[1-[2-(2-chloro-3-pyridinyl)acetyl]-7-cyano-2,3-dihydroindol-5-yl]propylidene]-2-methyl-3-(oxetan-3-yl)guanidine;ethane

C26H31ClN6O2 — CID 145343966

IUPAC(1E)-1-[1-[1-[2-(2-chloro-3-pyridinyl)acetyl]-7-cyano-2,3-dihydroindol-5-yl]propylidene]-2-methyl-3-(oxetan-3-yl)guanidine;ethane
SMILESCC.CC/C(=N\C(=N\C)NC1COC1)c1cc(C#N)c2c(c1)CCN2C(=O)Cc1cccnc1Cl
InChIInChI=1S/C24H25ClN6O2.C2H6/c1-3-20(30-24(27-2)29-19-13-33-14-19)17-9-15-6-8-31(22(15)18(10-17)12-26)21(32)11-16-5-4-7-28-23(16)25;1-2/h4-5,7,9-10,19H,3,6,8,11,13-14H2,1-2H3,(H,27,29);1-2H3/b30-20+;
InChIKeyAOJKMYRXUXYQRH-BNCTYUPTSA-N
MW495.03 g/mol
LogP3.94
Rot. Bonds5

About (1E)-1-[1-[1-[2-(2-chloro-3-pyridinyl)acetyl]-7-cyano-2,3-dihydroindol-5-yl]propylidene]-2-methyl-3-(oxetan-3-yl)guanidine;ethane

(1E)-1-[1-[1-[2-(2-chloro-3-pyridinyl)acetyl]-7-cyano-2,3-dihydroindol-5-yl]propylidene]-2-methyl-3-(oxetan-3-yl)guanidine;ethane (PubChem CID 145343966) has the molecular formula C26H31ClN6O2 and a molecular weight of 495.03 g/mol. Its IUPAC name is (1E)-1-[1-[1-[2-(2-chloro-3-pyridinyl)acetyl]-7-cyano-2,3-dihydroindol-5-yl]propylidene]-2-methyl-3-(oxetan-3-yl)guanidine;ethane.

Molecular Properties

Compound Name(1E)-1-[1-[1-[2-(2-chloro-3-pyridinyl)acetyl]-7-cyano-2,3-dihydroindol-5-yl]propylidene]-2-methyl-3-(oxetan-3-yl)guanidine;ethane
PubChem CID145343966
Molecular FormulaC26H31ClN6O2
Molecular Weight495.03 g/mol
Exact Mass494.22
IUPAC Name(1E)-1-[1-[1-[2-(2-chloro-3-pyridinyl)acetyl]-7-cyano-2,3-dihydroindol-5-yl]propylidene]-2-methyl-3-(oxetan-3-yl)guanidine;ethane
SMILESCC.CC/C(=N\C(=N\C)NC1COC1)c1cc(C#N)c2c(c1)CCN2C(=O)Cc1cccnc1Cl
InChIInChI=1S/C24H25ClN6O2.C2H6/c1-3-20(30-24(27-2)29-19-13-33-14-19)17-9-15-6-8-31(22(15)18(10-17)12-26)21(32)11-16-5-4-7-28-23(16)25;1-2/h4-5,7,9-10,19H,3,6,8,11,13-14H2,1-2H3,(H,27,29);1-2H3/b30-20+;
InChIKeyAOJKMYRXUXYQRH-BNCTYUPTSA-N
XLogP3.94
TPSA102.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.03
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

(1E)-1-[1-[1-[2-(2-chlorophenyl)acetyl]-7-cyano-2,3-dihydroindol-5-yl]ethylidene]-2-(2-cyano-4-pyridinyl)guanidine
CID 130204740
2-(2-chloro-3-pyridinyl)-1-[6,7-difluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydroindol-1-yl]ethanone
CID 142549219
5-(2-bromo-4-pyridinyl)-1-[2-(2-chlorophenyl)acetyl]-2,3-dihydroindole-7-carbonitrile
CID 150444694
1-[2-(2-chlorophenyl)acetyl]-5-[2-(1H-pyrazol-4-ylamino)-4-pyridinyl]-2,3-dihydroindole-7-carbonitrile
CID 130204755
1-[2-(2-chlorophenyl)acetyl]-5-[2-(1H-pyrazol-4-ylamino)-4-pyridinyl]-2,3-dihydroindole-7-carbonitrile;1-[2-(2-chlorophenyl)acetyl]-5-pyridin-4-yl-2,3-dihydroindole-7-carbonitrile
CID 145344002
1-[2-(2-bromophenyl)acetyl]-5-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-2,3-dihydroindole-7-carbonitrile
CID 130204511
tert-butyl 4-[[4-[7-cyano-1-[2-(2-fluorophenyl)acetyl]-2,3-dihydroindol-5-yl]pyrimidin-2-yl]amino]piperidine-1-carboxylate
CID 150712144
(Z)-3-(cyanoamino)-N'-[4-[7-cyano-1-[2-(2-fluorophenyl)acetyl]-2,3-dihydroindol-5-yl]pyrimidin-2-yl]prop-2-enimidamide
CID 145343896
N-[4-[[4-[7-cyano-1-[2-(2-fluorophenyl)acetyl]-2,3-dihydroindol-5-yl]pyrimidin-2-yl]amino]pyrazol-1-yl]acetamide
CID 175097377
1-[1-(2-chloro-3-pyridinyl)-3-hydroxypropan-2-yl]-5-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-2,3-dihydroindole-7-carbonitrile
CID 130204853
1-(2-chloropyridine-3-carbonyl)-2,3-dihydroindole-5-carboxylic acid
CID 45349346
4-[[4-[7-cyano-1-[2-(2-fluorophenyl)acetyl]-2,3-dihydroindol-5-yl]pyrimidin-2-yl]amino]-2-fluorobenzamide
CID 130204524

Frequently Asked Questions

What is the IUPAC name of (1E)-1-[1-[1-[2-(2-chloro-3-pyridinyl)acetyl]-7-cyano-2,3-dihydroindol-5-yl]propylidene]-2-methyl-3-(oxetan-3-yl)guanidine;ethane?
The IUPAC name of (1E)-1-[1-[1-[2-(2-chloro-3-pyridinyl)acetyl]-7-cyano-2,3-dihydroindol-5-yl]propylidene]-2-methyl-3-(oxetan-3-yl)guanidine;ethane (CID 145343966) is (1E)-1-[1-[1-[2-(2-chloro-3-pyridinyl)acetyl]-7-cyano-2,3-dihydroindol-5-yl]propylidene]-2-methyl-3-(oxetan-3-yl)guanidine;ethane.
What is the SMILES notation for (1E)-1-[1-[1-[2-(2-chloro-3-pyridinyl)acetyl]-7-cyano-2,3-dihydroindol-5-yl]propylidene]-2-methyl-3-(oxetan-3-yl)guanidine;ethane?
The canonical SMILES for (1E)-1-[1-[1-[2-(2-chloro-3-pyridinyl)acetyl]-7-cyano-2,3-dihydroindol-5-yl]propylidene]-2-methyl-3-(oxetan-3-yl)guanidine;ethane is CC.CC/C(=N\C(=N\C)NC1COC1)c1cc(C#N)c2c(c1)CCN2C(=O)Cc1cccnc1Cl.
What is the InChIKey of (1E)-1-[1-[1-[2-(2-chloro-3-pyridinyl)acetyl]-7-cyano-2,3-dihydroindol-5-yl]propylidene]-2-methyl-3-(oxetan-3-yl)guanidine;ethane?
The InChIKey is AOJKMYRXUXYQRH-BNCTYUPTSA-N. The full InChI is InChI=1S/C24H25ClN6O2.C2H6/c1-3-20(30-24(27-2)29-19-13-33-14-19)17-9-15-6-8-31(22(15)18(10-17)12-26)21(32)11-16-5-4-7-28-23(16)25;1-2/h4-5,7,9-10,19H,3,6,8,11,13-14H2,1-2H3,(H,27,29);1-2H3/b30-20+;.
What are the key properties of (1E)-1-[1-[1-[2-(2-chloro-3-pyridinyl)acetyl]-7-cyano-2,3-dihydroindol-5-yl]propylidene]-2-methyl-3-(oxetan-3-yl)guanidine;ethane?
(1E)-1-[1-[1-[2-(2-chloro-3-pyridinyl)acetyl]-7-cyano-2,3-dihydroindol-5-yl]propylidene]-2-methyl-3-(oxetan-3-yl)guanidine;ethane has a molecular weight of 495.03 g/mol, XLogP of 3.94, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1E)-1-[1-[1-[2-(2-chloro-3-pyridinyl)acetyl]-7-cyano-2,3-dihydroindol-5-yl]propylidene]-2-methyl-3-(oxetan-3-yl)guanidine;ethane is sourced from PubChem (CID 145343966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).