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

C25H22N4O2S — CID 118607305

IUPACN-[4-(3-anilino-4-oxo-1,5,6,7-tetrahydroindol-2-yl)-2-pyridinyl]-2-thiophen-3-ylacetamide
SMILESO=C(Cc1ccsc1)Nc1cc(-c2[nH]c3c(c2Nc2ccccc2)C(=O)CCC3)ccn1
InChIInChI=1S/C25H22N4O2S/c30-20-8-4-7-19-23(20)25(27-18-5-2-1-3-6-18)24(28-19)17-9-11-26-21(14-17)29-22(31)13-16-10-12-32-15-16/h1-3,5-6,9-12,14-15,27-28H,4,7-8,13H2,(H,26,29,31)
InChIKeyBBTDBUGWFLMZFB-UHFFFAOYSA-N
MW442.54 g/mol
LogP5.58
Rot. Bonds6

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

N-[4-(3-anilino-4-oxo-1,5,6,7-tetrahydroindol-2-yl)-2-pyridinyl]-2-thiophen-3-ylacetamide (PubChem CID 118607305) has the molecular formula C25H22N4O2S and a molecular weight of 442.54 g/mol. Its IUPAC name is N-[4-(3-anilino-4-oxo-1,5,6,7-tetrahydroindol-2-yl)-2-pyridinyl]-2-thiophen-3-ylacetamide.

Molecular Properties

Compound NameN-[4-(3-anilino-4-oxo-1,5,6,7-tetrahydroindol-2-yl)-2-pyridinyl]-2-thiophen-3-ylacetamide
PubChem CID118607305
Molecular FormulaC25H22N4O2S
Molecular Weight442.54 g/mol
Exact Mass442.15
IUPAC NameN-[4-(3-anilino-4-oxo-1,5,6,7-tetrahydroindol-2-yl)-2-pyridinyl]-2-thiophen-3-ylacetamide
SMILESO=C(Cc1ccsc1)Nc1cc(-c2[nH]c3c(c2Nc2ccccc2)C(=O)CCC3)ccn1
InChIInChI=1S/C25H22N4O2S/c30-20-8-4-7-19-23(20)25(27-18-5-2-1-3-6-18)24(28-19)17-9-11-26-21(14-17)29-22(31)13-16-10-12-32-15-16/h1-3,5-6,9-12,14-15,27-28H,4,7-8,13H2,(H,26,29,31)
InChIKeyBBTDBUGWFLMZFB-UHFFFAOYSA-N
XLogP5.58
TPSA86.88 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.54
LogP ≤ 55.58
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-thiophen-3-ylacetamide?
The IUPAC name of N-[4-(3-anilino-4-oxo-1,5,6,7-tetrahydroindol-2-yl)-2-pyridinyl]-2-thiophen-3-ylacetamide (CID 118607305) is N-[4-(3-anilino-4-oxo-1,5,6,7-tetrahydroindol-2-yl)-2-pyridinyl]-2-thiophen-3-ylacetamide.
What is the SMILES notation for N-[4-(3-anilino-4-oxo-1,5,6,7-tetrahydroindol-2-yl)-2-pyridinyl]-2-thiophen-3-ylacetamide?
The canonical SMILES for N-[4-(3-anilino-4-oxo-1,5,6,7-tetrahydroindol-2-yl)-2-pyridinyl]-2-thiophen-3-ylacetamide is O=C(Cc1ccsc1)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-thiophen-3-ylacetamide?
The InChIKey is BBTDBUGWFLMZFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N4O2S/c30-20-8-4-7-19-23(20)25(27-18-5-2-1-3-6-18)24(28-19)17-9-11-26-21(14-17)29-22(31)13-16-10-12-32-15-16/h1-3,5-6,9-12,14-15,27-28H,4,7-8,13H2,(H,26,29,31).
What are the key properties of N-[4-(3-anilino-4-oxo-1,5,6,7-tetrahydroindol-2-yl)-2-pyridinyl]-2-thiophen-3-ylacetamide?
N-[4-(3-anilino-4-oxo-1,5,6,7-tetrahydroindol-2-yl)-2-pyridinyl]-2-thiophen-3-ylacetamide has a molecular weight of 442.54 g/mol, XLogP of 5.58, 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-thiophen-3-ylacetamide is sourced from PubChem (CID 118607305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).