N-[3-[(E)-2-phenylethenyl]-6-pyrrolidin-1-yl-1H-indazol-5-yl]-2-thiophen-2-ylacetamide

C25H24N4OS — CID 16730664

IUPACN-[3-[(E)-2-phenylethenyl]-6-pyrrolidin-1-yl-1H-indazol-5-yl]-2-thiophen-2-ylacetamide
SMILESO=C(Cc1cccs1)Nc1cc2c(/C=C/c3ccccc3)n[nH]c2cc1N1CCCC1
InChIInChI=1S/C25H24N4OS/c30-25(15-19-9-6-14-31-19)26-23-16-20-21(11-10-18-7-2-1-3-8-18)27-28-22(20)17-24(23)29-12-4-5-13-29/h1-3,6-11,14,16-17H,4-5,12-13,15H2,(H,26,30)(H,27,28)/b11-10+
InChIKeyBOWWSMXUIIXBOU-ZHACJKMWSA-N
MW428.56 g/mol
LogP5.58
Rot. Bonds6

About N-[3-[(E)-2-phenylethenyl]-6-pyrrolidin-1-yl-1H-indazol-5-yl]-2-thiophen-2-ylacetamide

N-[3-[(E)-2-phenylethenyl]-6-pyrrolidin-1-yl-1H-indazol-5-yl]-2-thiophen-2-ylacetamide (PubChem CID 16730664) has the molecular formula C25H24N4OS and a molecular weight of 428.56 g/mol. Its IUPAC name is N-[3-[(E)-2-phenylethenyl]-6-pyrrolidin-1-yl-1H-indazol-5-yl]-2-thiophen-2-ylacetamide.

Molecular Properties

Compound NameN-[3-[(E)-2-phenylethenyl]-6-pyrrolidin-1-yl-1H-indazol-5-yl]-2-thiophen-2-ylacetamide
PubChem CID16730664
Molecular FormulaC25H24N4OS
Molecular Weight428.56 g/mol
Exact Mass428.17
IUPAC NameN-[3-[(E)-2-phenylethenyl]-6-pyrrolidin-1-yl-1H-indazol-5-yl]-2-thiophen-2-ylacetamide
SMILESO=C(Cc1cccs1)Nc1cc2c(/C=C/c3ccccc3)n[nH]c2cc1N1CCCC1
InChIInChI=1S/C25H24N4OS/c30-25(15-19-9-6-14-31-19)26-23-16-20-21(11-10-18-7-2-1-3-8-18)27-28-22(20)17-24(23)29-12-4-5-13-29/h1-3,6-11,14,16-17H,4-5,12-13,15H2,(H,26,30)(H,27,28)/b11-10+
InChIKeyBOWWSMXUIIXBOU-ZHACJKMWSA-N
XLogP5.58
TPSA61.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.56
LogP ≤ 55.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[3-[(E)-2-phenylethenyl]-6-pyrrolidin-1-yl-1H-indazol-5-yl]-2-thiophen-2-ylacetamide?
The IUPAC name of N-[3-[(E)-2-phenylethenyl]-6-pyrrolidin-1-yl-1H-indazol-5-yl]-2-thiophen-2-ylacetamide (CID 16730664) is N-[3-[(E)-2-phenylethenyl]-6-pyrrolidin-1-yl-1H-indazol-5-yl]-2-thiophen-2-ylacetamide.
What is the SMILES notation for N-[3-[(E)-2-phenylethenyl]-6-pyrrolidin-1-yl-1H-indazol-5-yl]-2-thiophen-2-ylacetamide?
The canonical SMILES for N-[3-[(E)-2-phenylethenyl]-6-pyrrolidin-1-yl-1H-indazol-5-yl]-2-thiophen-2-ylacetamide is O=C(Cc1cccs1)Nc1cc2c(/C=C/c3ccccc3)n[nH]c2cc1N1CCCC1.
What is the InChIKey of N-[3-[(E)-2-phenylethenyl]-6-pyrrolidin-1-yl-1H-indazol-5-yl]-2-thiophen-2-ylacetamide?
The InChIKey is BOWWSMXUIIXBOU-ZHACJKMWSA-N. The full InChI is InChI=1S/C25H24N4OS/c30-25(15-19-9-6-14-31-19)26-23-16-20-21(11-10-18-7-2-1-3-8-18)27-28-22(20)17-24(23)29-12-4-5-13-29/h1-3,6-11,14,16-17H,4-5,12-13,15H2,(H,26,30)(H,27,28)/b11-10+.
What are the key properties of N-[3-[(E)-2-phenylethenyl]-6-pyrrolidin-1-yl-1H-indazol-5-yl]-2-thiophen-2-ylacetamide?
N-[3-[(E)-2-phenylethenyl]-6-pyrrolidin-1-yl-1H-indazol-5-yl]-2-thiophen-2-ylacetamide has a molecular weight of 428.56 g/mol, XLogP of 5.58, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(E)-2-phenylethenyl]-6-pyrrolidin-1-yl-1H-indazol-5-yl]-2-thiophen-2-ylacetamide is sourced from PubChem (CID 16730664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).