2-(4-methoxyphenyl)-N-[3-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]phenyl]acetamide

C29H24N4O2S — CID 172560779

IUPAC2-(4-methoxyphenyl)-N-[3-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]phenyl]acetamide
SMILESCOc1ccc(CC(=O)Nc2cccc(Sc3ccc4c(/C=C/c5ccccn5)n[nH]c4c3)c2)cc1
InChIInChI=1S/C29H24N4O2S/c1-35-23-11-8-20(9-12-23)17-29(34)31-22-6-4-7-24(18-22)36-25-13-14-26-27(32-33-28(26)19-25)15-10-21-5-2-3-16-30-21/h2-16,18-19H,17H2,1H3,(H,31,34)(H,32,33)/b15-10+
InChIKeyORPPYPSDIXQABM-XNTDXEJSSA-N
MW492.60 g/mol
LogP6.47
Rot. Bonds8

About 2-(4-methoxyphenyl)-N-[3-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]phenyl]acetamide

2-(4-methoxyphenyl)-N-[3-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]phenyl]acetamide (PubChem CID 172560779) has the molecular formula C29H24N4O2S and a molecular weight of 492.60 g/mol. Its IUPAC name is 2-(4-methoxyphenyl)-N-[3-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]phenyl]acetamide.

Molecular Properties

Compound Name2-(4-methoxyphenyl)-N-[3-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]phenyl]acetamide
PubChem CID172560779
Molecular FormulaC29H24N4O2S
Molecular Weight492.60 g/mol
Exact Mass492.16
IUPAC Name2-(4-methoxyphenyl)-N-[3-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]phenyl]acetamide
SMILESCOc1ccc(CC(=O)Nc2cccc(Sc3ccc4c(/C=C/c5ccccn5)n[nH]c4c3)c2)cc1
InChIInChI=1S/C29H24N4O2S/c1-35-23-11-8-20(9-12-23)17-29(34)31-22-6-4-7-24(18-22)36-25-13-14-26-27(32-33-28(26)19-25)15-10-21-5-2-3-16-30-21/h2-16,18-19H,17H2,1H3,(H,31,34)(H,32,33)/b15-10+
InChIKeyORPPYPSDIXQABM-XNTDXEJSSA-N
XLogP6.47
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.60
LogP ≤ 56.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(4-methoxyphenyl)-N-[3-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]phenyl]acetamide?
The IUPAC name of 2-(4-methoxyphenyl)-N-[3-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]phenyl]acetamide (CID 172560779) is 2-(4-methoxyphenyl)-N-[3-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]phenyl]acetamide.
What is the SMILES notation for 2-(4-methoxyphenyl)-N-[3-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]phenyl]acetamide?
The canonical SMILES for 2-(4-methoxyphenyl)-N-[3-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]phenyl]acetamide is COc1ccc(CC(=O)Nc2cccc(Sc3ccc4c(/C=C/c5ccccn5)n[nH]c4c3)c2)cc1.
What is the InChIKey of 2-(4-methoxyphenyl)-N-[3-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]phenyl]acetamide?
The InChIKey is ORPPYPSDIXQABM-XNTDXEJSSA-N. The full InChI is InChI=1S/C29H24N4O2S/c1-35-23-11-8-20(9-12-23)17-29(34)31-22-6-4-7-24(18-22)36-25-13-14-26-27(32-33-28(26)19-25)15-10-21-5-2-3-16-30-21/h2-16,18-19H,17H2,1H3,(H,31,34)(H,32,33)/b15-10+.
What are the key properties of 2-(4-methoxyphenyl)-N-[3-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]phenyl]acetamide?
2-(4-methoxyphenyl)-N-[3-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]phenyl]acetamide has a molecular weight of 492.60 g/mol, XLogP of 6.47, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methoxyphenyl)-N-[3-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]phenyl]acetamide is sourced from PubChem (CID 172560779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).