2-amino-6-[1-(2,3-dihydroindol-1-yl)-1-oxobutan-2-yl]sulfanyl-4-(4-ethylphenyl)pyridine-3,5-dicarbonitrile

C27H25N5OS — CID 23773410

IUPAC2-amino-6-[1-(2,3-dihydroindol-1-yl)-1-oxobutan-2-yl]sulfanyl-4-(4-ethylphenyl)pyridine-3,5-dicarbonitrile
SMILESCCc1ccc(-c2c(C#N)c(N)nc(SC(CC)C(=O)N3CCc4ccccc43)c2C#N)cc1
InChIInChI=1S/C27H25N5OS/c1-3-17-9-11-19(12-10-17)24-20(15-28)25(30)31-26(21(24)16-29)34-23(4-2)27(33)32-14-13-18-7-5-6-8-22(18)32/h5-12,23H,3-4,13-14H2,1-2H3,(H2,30,31)
InChIKeyACDXMQOIXKXVQN-UHFFFAOYSA-N
MW467.60 g/mol
LogP5.10
Rot. Bonds6

About 2-amino-6-[1-(2,3-dihydroindol-1-yl)-1-oxobutan-2-yl]sulfanyl-4-(4-ethylphenyl)pyridine-3,5-dicarbonitrile

2-amino-6-[1-(2,3-dihydroindol-1-yl)-1-oxobutan-2-yl]sulfanyl-4-(4-ethylphenyl)pyridine-3,5-dicarbonitrile (PubChem CID 23773410) has the molecular formula C27H25N5OS and a molecular weight of 467.60 g/mol. Its IUPAC name is 2-amino-6-[1-(2,3-dihydroindol-1-yl)-1-oxobutan-2-yl]sulfanyl-4-(4-ethylphenyl)pyridine-3,5-dicarbonitrile.

Molecular Properties

Compound Name2-amino-6-[1-(2,3-dihydroindol-1-yl)-1-oxobutan-2-yl]sulfanyl-4-(4-ethylphenyl)pyridine-3,5-dicarbonitrile
PubChem CID23773410
Molecular FormulaC27H25N5OS
Molecular Weight467.60 g/mol
Exact Mass467.18
IUPAC Name2-amino-6-[1-(2,3-dihydroindol-1-yl)-1-oxobutan-2-yl]sulfanyl-4-(4-ethylphenyl)pyridine-3,5-dicarbonitrile
SMILESCCc1ccc(-c2c(C#N)c(N)nc(SC(CC)C(=O)N3CCc4ccccc43)c2C#N)cc1
InChIInChI=1S/C27H25N5OS/c1-3-17-9-11-19(12-10-17)24-20(15-28)25(30)31-26(21(24)16-29)34-23(4-2)27(33)32-14-13-18-7-5-6-8-22(18)32/h5-12,23H,3-4,13-14H2,1-2H3,(H2,30,31)
InChIKeyACDXMQOIXKXVQN-UHFFFAOYSA-N
XLogP5.10
TPSA106.80 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.60
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[6-amino-3,5-dicyano-4-(4-ethylphenyl)-2-pyridinyl]sulfanyl]-2-phenylacetic acid
CID 53270249
2-amino-6-[1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-1-oxopropan-2-yl]sulfanyl-4-(4-propan-2-ylphenyl)pyridine-3,5-dicarbonitrile
CID 23802541
2-[[6-amino-3,5-dicyano-4-(4-ethylphenyl)-2-pyridinyl]sulfanyl]-N-(9-ethylcarbazol-3-yl)butanamide
CID 23886461
2-[[6-amino-3,5-dicyano-4-(4-ethylphenyl)-2-pyridinyl]sulfanyl]-N-(5-methyl-2-pyridinyl)butanamide
CID 23998210
2-[[6-amino-3,5-dicyano-4-(4-propan-2-ylphenyl)-2-pyridinyl]sulfanyl]butanoic acid
CID 53269805
2-amino-6-[1-(3,4-dihydro-2H-quinolin-1-yl)-1-oxopropan-2-yl]sulfanyl-4-(furan-2-yl)pyridine-3,5-dicarbonitrile
CID 23971448
2-[[6-amino-3,5-dicyano-4-(4-ethylphenyl)-2-pyridinyl]sulfanyl]-N-[4-(pyridin-2-ylsulfamoyl)phenyl]butanamide
CID 25045421
2-[(6-amino-3,5-dicyano-4-phenyl-2-pyridinyl)sulfanyl]-N-(3-cyano-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)butanamide
CID 23742417
(2R)-2-[(6-amino-3,5-dicyano-4-phenyl-2-pyridinyl)sulfanyl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)butanamide
CID 125117590
2-[[6-amino-3,5-dicyano-4-(4-propan-2-ylphenyl)-2-pyridinyl]sulfanyl]-N-(3-oxo-2-phenyl-1H-pyrazol-5-yl)butanamide
CID 23998214
2-[1-(2,3-dihydroindol-1-yl)-1-oxobutan-2-yl]sulfanyl-4-hydroxy-1H-pyrimidin-6-one
CID 23859710
2-amino-6-(2-oxo-1-phenyl-2-piperidin-1-ylethyl)sulfanyl-4-phenylpyridine-3,5-dicarbonitrile
CID 58739611

Frequently Asked Questions

What is the IUPAC name of 2-amino-6-[1-(2,3-dihydroindol-1-yl)-1-oxobutan-2-yl]sulfanyl-4-(4-ethylphenyl)pyridine-3,5-dicarbonitrile?
The IUPAC name of 2-amino-6-[1-(2,3-dihydroindol-1-yl)-1-oxobutan-2-yl]sulfanyl-4-(4-ethylphenyl)pyridine-3,5-dicarbonitrile (CID 23773410) is 2-amino-6-[1-(2,3-dihydroindol-1-yl)-1-oxobutan-2-yl]sulfanyl-4-(4-ethylphenyl)pyridine-3,5-dicarbonitrile.
What is the SMILES notation for 2-amino-6-[1-(2,3-dihydroindol-1-yl)-1-oxobutan-2-yl]sulfanyl-4-(4-ethylphenyl)pyridine-3,5-dicarbonitrile?
The canonical SMILES for 2-amino-6-[1-(2,3-dihydroindol-1-yl)-1-oxobutan-2-yl]sulfanyl-4-(4-ethylphenyl)pyridine-3,5-dicarbonitrile is CCc1ccc(-c2c(C#N)c(N)nc(SC(CC)C(=O)N3CCc4ccccc43)c2C#N)cc1.
What is the InChIKey of 2-amino-6-[1-(2,3-dihydroindol-1-yl)-1-oxobutan-2-yl]sulfanyl-4-(4-ethylphenyl)pyridine-3,5-dicarbonitrile?
The InChIKey is ACDXMQOIXKXVQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N5OS/c1-3-17-9-11-19(12-10-17)24-20(15-28)25(30)31-26(21(24)16-29)34-23(4-2)27(33)32-14-13-18-7-5-6-8-22(18)32/h5-12,23H,3-4,13-14H2,1-2H3,(H2,30,31).
What are the key properties of 2-amino-6-[1-(2,3-dihydroindol-1-yl)-1-oxobutan-2-yl]sulfanyl-4-(4-ethylphenyl)pyridine-3,5-dicarbonitrile?
2-amino-6-[1-(2,3-dihydroindol-1-yl)-1-oxobutan-2-yl]sulfanyl-4-(4-ethylphenyl)pyridine-3,5-dicarbonitrile has a molecular weight of 467.60 g/mol, XLogP of 5.10, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-6-[1-(2,3-dihydroindol-1-yl)-1-oxobutan-2-yl]sulfanyl-4-(4-ethylphenyl)pyridine-3,5-dicarbonitrile is sourced from PubChem (CID 23773410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).