N-[1-(1H-benzimidazol-2-yl)ethyl]-2-[[3-[(E)-2-(4-methyl-2-pyridinyl)ethenyl]-1H-indazol-6-yl]amino]benzamide

C31H27N7O — CID 22136511

IUPACN-[1-(1H-benzimidazol-2-yl)ethyl]-2-[[3-[(E)-2-(4-methyl-2-pyridinyl)ethenyl]-1H-indazol-6-yl]amino]benzamide
SMILESCc1ccnc(/C=C/c2n[nH]c3cc(Nc4ccccc4C(=O)NC(C)c4nc5ccccc5[nH]4)ccc23)c1
InChIInChI=1S/C31H27N7O/c1-19-15-16-32-21(17-19)12-14-26-23-13-11-22(18-29(23)38-37-26)34-25-8-4-3-7-24(25)31(39)33-20(2)30-35-27-9-5-6-10-28(27)36-30/h3-18,20,34H,1-2H3,(H,33,39)(H,35,36)(H,37,38)/b14-12+
InChIKeyFCSMXOJEESSKTA-WYMLVPIESA-N
MW513.61 g/mol
LogP6.55
Rot. Bonds7

About N-[1-(1H-benzimidazol-2-yl)ethyl]-2-[[3-[(E)-2-(4-methyl-2-pyridinyl)ethenyl]-1H-indazol-6-yl]amino]benzamide

N-[1-(1H-benzimidazol-2-yl)ethyl]-2-[[3-[(E)-2-(4-methyl-2-pyridinyl)ethenyl]-1H-indazol-6-yl]amino]benzamide (PubChem CID 22136511) has the molecular formula C31H27N7O and a molecular weight of 513.61 g/mol. Its IUPAC name is N-[1-(1H-benzimidazol-2-yl)ethyl]-2-[[3-[(E)-2-(4-methyl-2-pyridinyl)ethenyl]-1H-indazol-6-yl]amino]benzamide.

Molecular Properties

Compound NameN-[1-(1H-benzimidazol-2-yl)ethyl]-2-[[3-[(E)-2-(4-methyl-2-pyridinyl)ethenyl]-1H-indazol-6-yl]amino]benzamide
PubChem CID22136511
Molecular FormulaC31H27N7O
Molecular Weight513.61 g/mol
Exact Mass513.23
IUPAC NameN-[1-(1H-benzimidazol-2-yl)ethyl]-2-[[3-[(E)-2-(4-methyl-2-pyridinyl)ethenyl]-1H-indazol-6-yl]amino]benzamide
SMILESCc1ccnc(/C=C/c2n[nH]c3cc(Nc4ccccc4C(=O)NC(C)c4nc5ccccc5[nH]4)ccc23)c1
InChIInChI=1S/C31H27N7O/c1-19-15-16-32-21(17-19)12-14-26-23-13-11-22(18-29(23)38-37-26)34-25-8-4-3-7-24(25)31(39)33-20(2)30-35-27-9-5-6-10-28(27)36-30/h3-18,20,34H,1-2H3,(H,33,39)(H,35,36)(H,37,38)/b14-12+
InChIKeyFCSMXOJEESSKTA-WYMLVPIESA-N
XLogP6.55
TPSA111.38 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.61
LogP ≤ 56.55
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[1-(1H-benzimidazol-2-yl)ethyl]-2-[[3-[(E)-2-(4-methyl-2-pyridinyl)ethenyl]-1H-indazol-6-yl]amino]benzamide?
The IUPAC name of N-[1-(1H-benzimidazol-2-yl)ethyl]-2-[[3-[(E)-2-(4-methyl-2-pyridinyl)ethenyl]-1H-indazol-6-yl]amino]benzamide (CID 22136511) is N-[1-(1H-benzimidazol-2-yl)ethyl]-2-[[3-[(E)-2-(4-methyl-2-pyridinyl)ethenyl]-1H-indazol-6-yl]amino]benzamide.
What is the SMILES notation for N-[1-(1H-benzimidazol-2-yl)ethyl]-2-[[3-[(E)-2-(4-methyl-2-pyridinyl)ethenyl]-1H-indazol-6-yl]amino]benzamide?
The canonical SMILES for N-[1-(1H-benzimidazol-2-yl)ethyl]-2-[[3-[(E)-2-(4-methyl-2-pyridinyl)ethenyl]-1H-indazol-6-yl]amino]benzamide is Cc1ccnc(/C=C/c2n[nH]c3cc(Nc4ccccc4C(=O)NC(C)c4nc5ccccc5[nH]4)ccc23)c1.
What is the InChIKey of N-[1-(1H-benzimidazol-2-yl)ethyl]-2-[[3-[(E)-2-(4-methyl-2-pyridinyl)ethenyl]-1H-indazol-6-yl]amino]benzamide?
The InChIKey is FCSMXOJEESSKTA-WYMLVPIESA-N. The full InChI is InChI=1S/C31H27N7O/c1-19-15-16-32-21(17-19)12-14-26-23-13-11-22(18-29(23)38-37-26)34-25-8-4-3-7-24(25)31(39)33-20(2)30-35-27-9-5-6-10-28(27)36-30/h3-18,20,34H,1-2H3,(H,33,39)(H,35,36)(H,37,38)/b14-12+.
What are the key properties of N-[1-(1H-benzimidazol-2-yl)ethyl]-2-[[3-[(E)-2-(4-methyl-2-pyridinyl)ethenyl]-1H-indazol-6-yl]amino]benzamide?
N-[1-(1H-benzimidazol-2-yl)ethyl]-2-[[3-[(E)-2-(4-methyl-2-pyridinyl)ethenyl]-1H-indazol-6-yl]amino]benzamide has a molecular weight of 513.61 g/mol, XLogP of 6.55, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(1H-benzimidazol-2-yl)ethyl]-2-[[3-[(E)-2-(4-methyl-2-pyridinyl)ethenyl]-1H-indazol-6-yl]amino]benzamide is sourced from PubChem (CID 22136511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).