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

C30H26N4O2S — CID 69371746

IUPACN-[2-(3-methoxyphenyl)ethyl]-2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]benzamide
SMILESCOc1cccc(CCNC(=O)c2ccccc2Sc2ccc3c(/C=C/c4ccccn4)n[nH]c3c2)c1
InChIInChI=1S/C30H26N4O2S/c1-36-23-9-6-7-21(19-23)16-18-32-30(35)26-10-2-3-11-29(26)37-24-13-14-25-27(33-34-28(25)20-24)15-12-22-8-4-5-17-31-22/h2-15,17,19-20H,16,18H2,1H3,(H,32,35)(H,33,34)/b15-12+
InChIKeyIHYFSMGBCHFXAI-NTCAYCPXSA-N
MW506.63 g/mol
LogP6.26
Rot. Bonds9

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

N-[2-(3-methoxyphenyl)ethyl]-2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]benzamide (PubChem CID 69371746) has the molecular formula C30H26N4O2S and a molecular weight of 506.63 g/mol. Its IUPAC name is N-[2-(3-methoxyphenyl)ethyl]-2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]benzamide.

Molecular Properties

Compound NameN-[2-(3-methoxyphenyl)ethyl]-2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]benzamide
PubChem CID69371746
Molecular FormulaC30H26N4O2S
Molecular Weight506.63 g/mol
Exact Mass506.18
IUPAC NameN-[2-(3-methoxyphenyl)ethyl]-2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]benzamide
SMILESCOc1cccc(CCNC(=O)c2ccccc2Sc2ccc3c(/C=C/c4ccccn4)n[nH]c3c2)c1
InChIInChI=1S/C30H26N4O2S/c1-36-23-9-6-7-21(19-23)16-18-32-30(35)26-10-2-3-11-29(26)37-24-13-14-25-27(33-34-28(25)20-24)15-12-22-8-4-5-17-31-22/h2-15,17,19-20H,16,18H2,1H3,(H,32,35)(H,33,34)/b15-12+
InChIKeyIHYFSMGBCHFXAI-NTCAYCPXSA-N
XLogP6.26
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.63
LogP ≤ 56.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-(3-methoxyphenyl)ethyl]-2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]benzamide?
The IUPAC name of N-[2-(3-methoxyphenyl)ethyl]-2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]benzamide (CID 69371746) is N-[2-(3-methoxyphenyl)ethyl]-2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]benzamide.
What is the SMILES notation for N-[2-(3-methoxyphenyl)ethyl]-2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]benzamide?
The canonical SMILES for N-[2-(3-methoxyphenyl)ethyl]-2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]benzamide is COc1cccc(CCNC(=O)c2ccccc2Sc2ccc3c(/C=C/c4ccccn4)n[nH]c3c2)c1.
What is the InChIKey of N-[2-(3-methoxyphenyl)ethyl]-2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]benzamide?
The InChIKey is IHYFSMGBCHFXAI-NTCAYCPXSA-N. The full InChI is InChI=1S/C30H26N4O2S/c1-36-23-9-6-7-21(19-23)16-18-32-30(35)26-10-2-3-11-29(26)37-24-13-14-25-27(33-34-28(25)20-24)15-12-22-8-4-5-17-31-22/h2-15,17,19-20H,16,18H2,1H3,(H,32,35)(H,33,34)/b15-12+.
What are the key properties of N-[2-(3-methoxyphenyl)ethyl]-2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]benzamide?
N-[2-(3-methoxyphenyl)ethyl]-2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]benzamide has a molecular weight of 506.63 g/mol, XLogP of 6.26, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-methoxyphenyl)ethyl]-2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]benzamide is sourced from PubChem (CID 69371746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).