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

C29H24N4O2S — CID 172560817

IUPAC2-(3-methoxyphenyl)-N-[3-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]phenyl]acetamide
SMILESCOc1cccc(CC(=O)Nc2cccc(Sc3ccc4c(/C=C/c5ccccn5)n[nH]c4c3)c2)c1
InChIInChI=1S/C29H24N4O2S/c1-35-23-9-4-6-20(16-23)17-29(34)31-22-8-5-10-24(18-22)36-25-12-13-26-27(32-33-28(26)19-25)14-11-21-7-2-3-15-30-21/h2-16,18-19H,17H2,1H3,(H,31,34)(H,32,33)/b14-11+
InChIKeyYTPRZPLUCILHAT-SDNWHVSQSA-N
MW492.60 g/mol
LogP6.47
Rot. Bonds8

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

2-(3-methoxyphenyl)-N-[3-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]phenyl]acetamide (PubChem CID 172560817) has the molecular formula C29H24N4O2S and a molecular weight of 492.60 g/mol. Its IUPAC name is 2-(3-methoxyphenyl)-N-[3-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]phenyl]acetamide.

Molecular Properties

Compound Name2-(3-methoxyphenyl)-N-[3-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]phenyl]acetamide
PubChem CID172560817
Molecular FormulaC29H24N4O2S
Molecular Weight492.60 g/mol
Exact Mass492.16
IUPAC Name2-(3-methoxyphenyl)-N-[3-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]phenyl]acetamide
SMILESCOc1cccc(CC(=O)Nc2cccc(Sc3ccc4c(/C=C/c5ccccn5)n[nH]c4c3)c2)c1
InChIInChI=1S/C29H24N4O2S/c1-35-23-9-4-6-20(16-23)17-29(34)31-22-8-5-10-24(18-22)36-25-12-13-26-27(32-33-28(26)19-25)14-11-21-7-2-3-15-30-21/h2-16,18-19H,17H2,1H3,(H,31,34)(H,32,33)/b14-11+
InChIKeyYTPRZPLUCILHAT-SDNWHVSQSA-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-(3-methoxyphenyl)-N-[3-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]phenyl]acetamide?
The IUPAC name of 2-(3-methoxyphenyl)-N-[3-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]phenyl]acetamide (CID 172560817) is 2-(3-methoxyphenyl)-N-[3-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]phenyl]acetamide.
What is the SMILES notation for 2-(3-methoxyphenyl)-N-[3-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]phenyl]acetamide?
The canonical SMILES for 2-(3-methoxyphenyl)-N-[3-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]phenyl]acetamide is COc1cccc(CC(=O)Nc2cccc(Sc3ccc4c(/C=C/c5ccccn5)n[nH]c4c3)c2)c1.
What is the InChIKey of 2-(3-methoxyphenyl)-N-[3-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]phenyl]acetamide?
The InChIKey is YTPRZPLUCILHAT-SDNWHVSQSA-N. The full InChI is InChI=1S/C29H24N4O2S/c1-35-23-9-4-6-20(16-23)17-29(34)31-22-8-5-10-24(18-22)36-25-12-13-26-27(32-33-28(26)19-25)14-11-21-7-2-3-15-30-21/h2-16,18-19H,17H2,1H3,(H,31,34)(H,32,33)/b14-11+.
What are the key properties of 2-(3-methoxyphenyl)-N-[3-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]phenyl]acetamide?
2-(3-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-(3-methoxyphenyl)-N-[3-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]phenyl]acetamide is sourced from PubChem (CID 172560817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).