N-[2-(3a,7a-dihydroindol-3-ylidene)ethyl]-2-[(4,5-diphenyl-1H-pyrazol-3-yl)oxy]acetamide

C27H24N4O2 — CID 91176598

IUPACN-[2-(3a,7a-dihydroindol-3-ylidene)ethyl]-2-[(4,5-diphenyl-1H-pyrazol-3-yl)oxy]acetamide
SMILESO=C(COc1n[nH]c(-c2ccccc2)c1-c1ccccc1)NCC=C1C=NC2C=CC=CC12
InChIInChI=1S/C27H24N4O2/c32-24(28-16-15-21-17-29-23-14-8-7-13-22(21)23)18-33-27-25(19-9-3-1-4-10-19)26(30-31-27)20-11-5-2-6-12-20/h1-15,17,22-23H,16,18H2,(H,28,32)(H,30,31)
InChIKeyXYCLPBILSFBRMP-UHFFFAOYSA-N
MW436.52 g/mol
LogP4.36
Rot. Bonds7

About N-[2-(3a,7a-dihydroindol-3-ylidene)ethyl]-2-[(4,5-diphenyl-1H-pyrazol-3-yl)oxy]acetamide

N-[2-(3a,7a-dihydroindol-3-ylidene)ethyl]-2-[(4,5-diphenyl-1H-pyrazol-3-yl)oxy]acetamide (PubChem CID 91176598) has the molecular formula C27H24N4O2 and a molecular weight of 436.52 g/mol. Its IUPAC name is N-[2-(3a,7a-dihydroindol-3-ylidene)ethyl]-2-[(4,5-diphenyl-1H-pyrazol-3-yl)oxy]acetamide.

Molecular Properties

Compound NameN-[2-(3a,7a-dihydroindol-3-ylidene)ethyl]-2-[(4,5-diphenyl-1H-pyrazol-3-yl)oxy]acetamide
PubChem CID91176598
Molecular FormulaC27H24N4O2
Molecular Weight436.52 g/mol
Exact Mass436.19
IUPAC NameN-[2-(3a,7a-dihydroindol-3-ylidene)ethyl]-2-[(4,5-diphenyl-1H-pyrazol-3-yl)oxy]acetamide
SMILESO=C(COc1n[nH]c(-c2ccccc2)c1-c1ccccc1)NCC=C1C=NC2C=CC=CC12
InChIInChI=1S/C27H24N4O2/c32-24(28-16-15-21-17-29-23-14-8-7-13-22(21)23)18-33-27-25(19-9-3-1-4-10-19)26(30-31-27)20-11-5-2-6-12-20/h1-15,17,22-23H,16,18H2,(H,28,32)(H,30,31)
InChIKeyXYCLPBILSFBRMP-UHFFFAOYSA-N
XLogP4.36
TPSA79.37 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.52
LogP ≤ 54.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[2-(3a,7a-dihydroindol-3-ylidene)ethyl]-2-[(4,5-diphenyl-1H-pyrazol-3-yl)oxy]acetamide?
The IUPAC name of N-[2-(3a,7a-dihydroindol-3-ylidene)ethyl]-2-[(4,5-diphenyl-1H-pyrazol-3-yl)oxy]acetamide (CID 91176598) is N-[2-(3a,7a-dihydroindol-3-ylidene)ethyl]-2-[(4,5-diphenyl-1H-pyrazol-3-yl)oxy]acetamide.
What is the SMILES notation for N-[2-(3a,7a-dihydroindol-3-ylidene)ethyl]-2-[(4,5-diphenyl-1H-pyrazol-3-yl)oxy]acetamide?
The canonical SMILES for N-[2-(3a,7a-dihydroindol-3-ylidene)ethyl]-2-[(4,5-diphenyl-1H-pyrazol-3-yl)oxy]acetamide is O=C(COc1n[nH]c(-c2ccccc2)c1-c1ccccc1)NCC=C1C=NC2C=CC=CC12.
What is the InChIKey of N-[2-(3a,7a-dihydroindol-3-ylidene)ethyl]-2-[(4,5-diphenyl-1H-pyrazol-3-yl)oxy]acetamide?
The InChIKey is XYCLPBILSFBRMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24N4O2/c32-24(28-16-15-21-17-29-23-14-8-7-13-22(21)23)18-33-27-25(19-9-3-1-4-10-19)26(30-31-27)20-11-5-2-6-12-20/h1-15,17,22-23H,16,18H2,(H,28,32)(H,30,31).
What are the key properties of N-[2-(3a,7a-dihydroindol-3-ylidene)ethyl]-2-[(4,5-diphenyl-1H-pyrazol-3-yl)oxy]acetamide?
N-[2-(3a,7a-dihydroindol-3-ylidene)ethyl]-2-[(4,5-diphenyl-1H-pyrazol-3-yl)oxy]acetamide has a molecular weight of 436.52 g/mol, XLogP of 4.36, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3a,7a-dihydroindol-3-ylidene)ethyl]-2-[(4,5-diphenyl-1H-pyrazol-3-yl)oxy]acetamide is sourced from PubChem (CID 91176598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).