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

C30H27N5OS — CID 70025521

IUPACN-[2-(N-methylanilino)ethyl]-2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]benzamide
SMILESCN(CCNC(=O)c1ccccc1Sc1ccc2c(/C=C/c3ccccn3)n[nH]c2c1)c1ccccc1
InChIInChI=1S/C30H27N5OS/c1-35(23-10-3-2-4-11-23)20-19-32-30(36)26-12-5-6-13-29(26)37-24-15-16-25-27(33-34-28(25)21-24)17-14-22-9-7-8-18-31-22/h2-18,21H,19-20H2,1H3,(H,32,36)(H,33,34)/b17-14+
InChIKeyQPTILNHKYSRIIH-SAPNQHFASA-N
MW505.65 g/mol
LogP6.15
Rot. Bonds9

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

N-[2-(N-methylanilino)ethyl]-2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]benzamide (PubChem CID 70025521) has the molecular formula C30H27N5OS and a molecular weight of 505.65 g/mol. Its IUPAC name is N-[2-(N-methylanilino)ethyl]-2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]benzamide.

Molecular Properties

Compound NameN-[2-(N-methylanilino)ethyl]-2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]benzamide
PubChem CID70025521
Molecular FormulaC30H27N5OS
Molecular Weight505.65 g/mol
Exact Mass505.19
IUPAC NameN-[2-(N-methylanilino)ethyl]-2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]benzamide
SMILESCN(CCNC(=O)c1ccccc1Sc1ccc2c(/C=C/c3ccccn3)n[nH]c2c1)c1ccccc1
InChIInChI=1S/C30H27N5OS/c1-35(23-10-3-2-4-11-23)20-19-32-30(36)26-12-5-6-13-29(26)37-24-15-16-25-27(33-34-28(25)21-24)17-14-22-9-7-8-18-31-22/h2-18,21H,19-20H2,1H3,(H,32,36)(H,33,34)/b17-14+
InChIKeyQPTILNHKYSRIIH-SAPNQHFASA-N
XLogP6.15
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.65
LogP ≤ 56.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-(N-methylanilino)ethyl]-2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]benzamide?
The IUPAC name of N-[2-(N-methylanilino)ethyl]-2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]benzamide (CID 70025521) is N-[2-(N-methylanilino)ethyl]-2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]benzamide.
What is the SMILES notation for N-[2-(N-methylanilino)ethyl]-2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]benzamide?
The canonical SMILES for N-[2-(N-methylanilino)ethyl]-2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]benzamide is CN(CCNC(=O)c1ccccc1Sc1ccc2c(/C=C/c3ccccn3)n[nH]c2c1)c1ccccc1.
What is the InChIKey of N-[2-(N-methylanilino)ethyl]-2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]benzamide?
The InChIKey is QPTILNHKYSRIIH-SAPNQHFASA-N. The full InChI is InChI=1S/C30H27N5OS/c1-35(23-10-3-2-4-11-23)20-19-32-30(36)26-12-5-6-13-29(26)37-24-15-16-25-27(33-34-28(25)21-24)17-14-22-9-7-8-18-31-22/h2-18,21H,19-20H2,1H3,(H,32,36)(H,33,34)/b17-14+.
What are the key properties of N-[2-(N-methylanilino)ethyl]-2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]benzamide?
N-[2-(N-methylanilino)ethyl]-2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]benzamide has a molecular weight of 505.65 g/mol, XLogP of 6.15, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(N-methylanilino)ethyl]-2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]benzamide is sourced from PubChem (CID 70025521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).