N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]benzamide

C31H28N4O3S — CID 134146680

About N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]benzamide

N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]benzamide (PubChem CID 134146680) has the molecular formula C31H28N4O3S and a molecular weight of 536.66 g/mol. Its IUPAC name is N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]benzamide.

Molecular Properties

• Compound Name: N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]benzamide
• PubChem CID: 134146680
• Molecular Formula: C31H28N4O3S
• Molecular Weight: 536.66 g/mol
• Exact Mass: 536.19
• IUPAC Name: N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]benzamide
• SMILES: COc1ccc(CCNC(=O)c2ccccc2Sc2ccc3c(/C=C/c4ccccn4)n[nH]c3c2)cc1OC
• InChI: InChI=1S/C31H28N4O3S/c1-37-28-15-10-21(19-29(28)38-2)16-18-33-31(36)25-8-3-4-9-30(25)39-23-12-13-24-26(34-35-27(24)20-23)14-11-22-7-5-6-17-32-22/h3-15,17,19-20H,16,18H2,1-2H3,(H,33,36)(H,34,35)/b14-11+
• InChIKey: QBUBMQIOGLIXGO-SDNWHVSQSA-N
• XLogP: 6.27
• TPSA: 89.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	536.66
LogP ≤ 5	6.27
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]benzamide?

The IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]benzamide (CID 134146680) is N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]benzamide.

What is the SMILES notation for N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]benzamide?

The canonical SMILES for N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]benzamide is COc1ccc(CCNC(=O)c2ccccc2Sc2ccc3c(/C=C/c4ccccn4)n[nH]c3c2)cc1OC.

What is the InChIKey of N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]benzamide?

The InChIKey is QBUBMQIOGLIXGO-SDNWHVSQSA-N. The full InChI is InChI=1S/C31H28N4O3S/c1-37-28-15-10-21(19-29(28)38-2)16-18-33-31(36)25-8-3-4-9-30(25)39-23-12-13-24-26(34-35-27(24)20-23)14-11-22-7-5-6-17-32-22/h3-15,17,19-20H,16,18H2,1-2H3,(H,33,36)(H,34,35)/b14-11+.

What are the key properties of N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]benzamide?

N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]benzamide has a molecular weight of 536.66 g/mol, XLogP of 6.27, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]benzamide is sourced from PubChem (CID 134146680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).