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

C29H23N5O2S — CID 134146122

IUPACN-[3-(methylcarbamoyl)phenyl]-2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]benzamide
SMILESCNC(=O)c1cccc(NC(=O)c2ccccc2Sc2ccc3c(/C=C/c4ccccn4)n[nH]c3c2)c1
InChIInChI=1S/C29H23N5O2S/c1-30-28(35)19-7-6-9-21(17-19)32-29(36)24-10-2-3-11-27(24)37-22-13-14-23-25(33-34-26(23)18-22)15-12-20-8-4-5-16-31-20/h2-18H,1H3,(H,30,35)(H,32,36)(H,33,34)/b15-12+
InChIKeyRMMKTAVVMOILPA-NTCAYCPXSA-N
MW505.60 g/mol
LogP5.89
Rot. Bonds7

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

N-[3-(methylcarbamoyl)phenyl]-2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]benzamide (PubChem CID 134146122) has the molecular formula C29H23N5O2S and a molecular weight of 505.60 g/mol. Its IUPAC name is N-[3-(methylcarbamoyl)phenyl]-2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]benzamide.

Molecular Properties

Compound NameN-[3-(methylcarbamoyl)phenyl]-2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]benzamide
PubChem CID134146122
Molecular FormulaC29H23N5O2S
Molecular Weight505.60 g/mol
Exact Mass505.16
IUPAC NameN-[3-(methylcarbamoyl)phenyl]-2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]benzamide
SMILESCNC(=O)c1cccc(NC(=O)c2ccccc2Sc2ccc3c(/C=C/c4ccccn4)n[nH]c3c2)c1
InChIInChI=1S/C29H23N5O2S/c1-30-28(35)19-7-6-9-21(17-19)32-29(36)24-10-2-3-11-27(24)37-22-13-14-23-25(33-34-26(23)18-22)15-12-20-8-4-5-16-31-20/h2-18H,1H3,(H,30,35)(H,32,36)(H,33,34)/b15-12+
InChIKeyRMMKTAVVMOILPA-NTCAYCPXSA-N
XLogP5.89
TPSA99.77 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.60
LogP ≤ 55.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[3-(methylcarbamoyl)phenyl]-2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]benzamide?
The IUPAC name of N-[3-(methylcarbamoyl)phenyl]-2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]benzamide (CID 134146122) is N-[3-(methylcarbamoyl)phenyl]-2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]benzamide.
What is the SMILES notation for N-[3-(methylcarbamoyl)phenyl]-2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]benzamide?
The canonical SMILES for N-[3-(methylcarbamoyl)phenyl]-2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]benzamide is CNC(=O)c1cccc(NC(=O)c2ccccc2Sc2ccc3c(/C=C/c4ccccn4)n[nH]c3c2)c1.
What is the InChIKey of N-[3-(methylcarbamoyl)phenyl]-2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]benzamide?
The InChIKey is RMMKTAVVMOILPA-NTCAYCPXSA-N. The full InChI is InChI=1S/C29H23N5O2S/c1-30-28(35)19-7-6-9-21(17-19)32-29(36)24-10-2-3-11-27(24)37-22-13-14-23-25(33-34-26(23)18-22)15-12-20-8-4-5-16-31-20/h2-18H,1H3,(H,30,35)(H,32,36)(H,33,34)/b15-12+.
What are the key properties of N-[3-(methylcarbamoyl)phenyl]-2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]benzamide?
N-[3-(methylcarbamoyl)phenyl]-2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]benzamide has a molecular weight of 505.60 g/mol, XLogP of 5.89, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(methylcarbamoyl)phenyl]-2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]benzamide is sourced from PubChem (CID 134146122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).