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

C23H20N4O2 — CID 118606713

IUPACN-[4-(3-anilino-4-oxo-1,5,6,7-tetrahydroindol-2-yl)-2-pyridinyl]but-3-ynamide
SMILESC#CCC(=O)Nc1cc(-c2[nH]c3c(c2Nc2ccccc2)C(=O)CCC3)ccn1
InChIInChI=1S/C23H20N4O2/c1-2-7-20(29)27-19-14-15(12-13-24-19)22-23(25-16-8-4-3-5-9-16)21-17(26-22)10-6-11-18(21)28/h1,3-5,8-9,12-14,25-26H,6-7,10-11H2,(H,24,27,29)
InChIKeyPZTRMQYBZGUAGE-UHFFFAOYSA-N
MW384.44 g/mol
LogP4.30
Rot. Bonds5

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

N-[4-(3-anilino-4-oxo-1,5,6,7-tetrahydroindol-2-yl)-2-pyridinyl]but-3-ynamide (PubChem CID 118606713) has the molecular formula C23H20N4O2 and a molecular weight of 384.44 g/mol. Its IUPAC name is N-[4-(3-anilino-4-oxo-1,5,6,7-tetrahydroindol-2-yl)-2-pyridinyl]but-3-ynamide.

Molecular Properties

Compound NameN-[4-(3-anilino-4-oxo-1,5,6,7-tetrahydroindol-2-yl)-2-pyridinyl]but-3-ynamide
PubChem CID118606713
Molecular FormulaC23H20N4O2
Molecular Weight384.44 g/mol
Exact Mass384.16
IUPAC NameN-[4-(3-anilino-4-oxo-1,5,6,7-tetrahydroindol-2-yl)-2-pyridinyl]but-3-ynamide
SMILESC#CCC(=O)Nc1cc(-c2[nH]c3c(c2Nc2ccccc2)C(=O)CCC3)ccn1
InChIInChI=1S/C23H20N4O2/c1-2-7-20(29)27-19-14-15(12-13-24-19)22-23(25-16-8-4-3-5-9-16)21-17(26-22)10-6-11-18(21)28/h1,3-5,8-9,12-14,25-26H,6-7,10-11H2,(H,24,27,29)
InChIKeyPZTRMQYBZGUAGE-UHFFFAOYSA-N
XLogP4.30
TPSA86.88 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.44
LogP ≤ 54.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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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]but-3-ynamide?
The IUPAC name of N-[4-(3-anilino-4-oxo-1,5,6,7-tetrahydroindol-2-yl)-2-pyridinyl]but-3-ynamide (CID 118606713) is N-[4-(3-anilino-4-oxo-1,5,6,7-tetrahydroindol-2-yl)-2-pyridinyl]but-3-ynamide.
What is the SMILES notation for N-[4-(3-anilino-4-oxo-1,5,6,7-tetrahydroindol-2-yl)-2-pyridinyl]but-3-ynamide?
The canonical SMILES for N-[4-(3-anilino-4-oxo-1,5,6,7-tetrahydroindol-2-yl)-2-pyridinyl]but-3-ynamide is C#CCC(=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]but-3-ynamide?
The InChIKey is PZTRMQYBZGUAGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N4O2/c1-2-7-20(29)27-19-14-15(12-13-24-19)22-23(25-16-8-4-3-5-9-16)21-17(26-22)10-6-11-18(21)28/h1,3-5,8-9,12-14,25-26H,6-7,10-11H2,(H,24,27,29).
What are the key properties of N-[4-(3-anilino-4-oxo-1,5,6,7-tetrahydroindol-2-yl)-2-pyridinyl]but-3-ynamide?
N-[4-(3-anilino-4-oxo-1,5,6,7-tetrahydroindol-2-yl)-2-pyridinyl]but-3-ynamide has a molecular weight of 384.44 g/mol, XLogP of 4.30, 5 rotatable bonds, 3 hydrogen bond donors, and 4 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]but-3-ynamide is sourced from PubChem (CID 118606713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).