N-[4-(3-anilino-4-oxo-1,5,6,7-tetrahydroindol-2-yl)-2-pyridinyl]-2-methylsulfanylacetamide

C22H22N4O2S — CID 118606753

IUPACN-[4-(3-anilino-4-oxo-1,5,6,7-tetrahydroindol-2-yl)-2-pyridinyl]-2-methylsulfanylacetamide
SMILESCSCC(=O)Nc1cc(-c2[nH]c3c(c2Nc2ccccc2)C(=O)CCC3)ccn1
InChIInChI=1S/C22H22N4O2S/c1-29-13-19(28)26-18-12-14(10-11-23-18)21-22(24-15-6-3-2-4-7-15)20-16(25-21)8-5-9-17(20)27/h2-4,6-7,10-12,24-25H,5,8-9,13H2,1H3,(H,23,26,28)
InChIKeyXCVZSPYNHCQFJM-UHFFFAOYSA-N
MW406.51 g/mol
LogP4.64
Rot. Bonds6

About N-[4-(3-anilino-4-oxo-1,5,6,7-tetrahydroindol-2-yl)-2-pyridinyl]-2-methylsulfanylacetamide

N-[4-(3-anilino-4-oxo-1,5,6,7-tetrahydroindol-2-yl)-2-pyridinyl]-2-methylsulfanylacetamide (PubChem CID 118606753) has the molecular formula C22H22N4O2S and a molecular weight of 406.51 g/mol. Its IUPAC name is N-[4-(3-anilino-4-oxo-1,5,6,7-tetrahydroindol-2-yl)-2-pyridinyl]-2-methylsulfanylacetamide.

Molecular Properties

Compound NameN-[4-(3-anilino-4-oxo-1,5,6,7-tetrahydroindol-2-yl)-2-pyridinyl]-2-methylsulfanylacetamide
PubChem CID118606753
Molecular FormulaC22H22N4O2S
Molecular Weight406.51 g/mol
Exact Mass406.15
IUPAC NameN-[4-(3-anilino-4-oxo-1,5,6,7-tetrahydroindol-2-yl)-2-pyridinyl]-2-methylsulfanylacetamide
SMILESCSCC(=O)Nc1cc(-c2[nH]c3c(c2Nc2ccccc2)C(=O)CCC3)ccn1
InChIInChI=1S/C22H22N4O2S/c1-29-13-19(28)26-18-12-14(10-11-23-18)21-22(24-15-6-3-2-4-7-15)20-16(25-21)8-5-9-17(20)27/h2-4,6-7,10-12,24-25H,5,8-9,13H2,1H3,(H,23,26,28)
InChIKeyXCVZSPYNHCQFJM-UHFFFAOYSA-N
XLogP4.64
TPSA86.88 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.51
LogP ≤ 54.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[4-(3-anilino-4-oxo-1,5,6,7-tetrahydroindol-2-yl)-2-pyridinyl]-2-methylsulfanylacetamide?
The IUPAC name of N-[4-(3-anilino-4-oxo-1,5,6,7-tetrahydroindol-2-yl)-2-pyridinyl]-2-methylsulfanylacetamide (CID 118606753) is N-[4-(3-anilino-4-oxo-1,5,6,7-tetrahydroindol-2-yl)-2-pyridinyl]-2-methylsulfanylacetamide.
What is the SMILES notation for N-[4-(3-anilino-4-oxo-1,5,6,7-tetrahydroindol-2-yl)-2-pyridinyl]-2-methylsulfanylacetamide?
The canonical SMILES for N-[4-(3-anilino-4-oxo-1,5,6,7-tetrahydroindol-2-yl)-2-pyridinyl]-2-methylsulfanylacetamide is CSCC(=O)Nc1cc(-c2[nH]c3c(c2Nc2ccccc2)C(=O)CCC3)ccn1.
What is the InChIKey of N-[4-(3-anilino-4-oxo-1,5,6,7-tetrahydroindol-2-yl)-2-pyridinyl]-2-methylsulfanylacetamide?
The InChIKey is XCVZSPYNHCQFJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O2S/c1-29-13-19(28)26-18-12-14(10-11-23-18)21-22(24-15-6-3-2-4-7-15)20-16(25-21)8-5-9-17(20)27/h2-4,6-7,10-12,24-25H,5,8-9,13H2,1H3,(H,23,26,28).
What are the key properties of N-[4-(3-anilino-4-oxo-1,5,6,7-tetrahydroindol-2-yl)-2-pyridinyl]-2-methylsulfanylacetamide?
N-[4-(3-anilino-4-oxo-1,5,6,7-tetrahydroindol-2-yl)-2-pyridinyl]-2-methylsulfanylacetamide has a molecular weight of 406.51 g/mol, XLogP of 4.64, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(3-anilino-4-oxo-1,5,6,7-tetrahydroindol-2-yl)-2-pyridinyl]-2-methylsulfanylacetamide is sourced from PubChem (CID 118606753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).