1,3-bis[5-amino-1-(2-methyl-3H-benzimidazol-5-yl)pyrazol-4-yl]-1,3-bis(1H-indol-3-yl)propan-2-one

C41H34N12O — CID 151008964

IUPAC1,3-bis[5-amino-1-(2-methyl-3H-benzimidazol-5-yl)pyrazol-4-yl]-1,3-bis(1H-indol-3-yl)propan-2-one
SMILESCc1nc2ccc(-n3ncc(C(C(=O)C(c4cnn(-c5ccc6nc(C)[nH]c6c5)c4N)c4c[nH]c5ccccc45)c4c[nH]c5ccccc45)c3N)cc2[nH]1
InChIInChI=1S/C41H34N12O/c1-21-48-33-13-11-23(15-35(33)50-21)52-40(42)29(19-46-52)37(27-17-44-31-9-5-3-7-25(27)31)39(54)38(28-18-45-32-10-6-4-8-26(28)32)30-20-47-53(41(30)43)24-12-14-34-36(16-24)51-22(2)49-34/h3-20,37-38,44-45H,42-43H2,1-2H3,(H,48,50)(H,49,51)
InChIKeyLVRLCQBLMGESMV-UHFFFAOYSA-N
MW710.81 g/mol
LogP7.09
Rot. Bonds8

About 1,3-bis[5-amino-1-(2-methyl-3H-benzimidazol-5-yl)pyrazol-4-yl]-1,3-bis(1H-indol-3-yl)propan-2-one

1,3-bis[5-amino-1-(2-methyl-3H-benzimidazol-5-yl)pyrazol-4-yl]-1,3-bis(1H-indol-3-yl)propan-2-one (PubChem CID 151008964) has the molecular formula C41H34N12O and a molecular weight of 710.81 g/mol. Its IUPAC name is 1,3-bis[5-amino-1-(2-methyl-3H-benzimidazol-5-yl)pyrazol-4-yl]-1,3-bis(1H-indol-3-yl)propan-2-one.

Molecular Properties

Compound Name1,3-bis[5-amino-1-(2-methyl-3H-benzimidazol-5-yl)pyrazol-4-yl]-1,3-bis(1H-indol-3-yl)propan-2-one
PubChem CID151008964
Molecular FormulaC41H34N12O
Molecular Weight710.81 g/mol
Exact Mass710.30
IUPAC Name1,3-bis[5-amino-1-(2-methyl-3H-benzimidazol-5-yl)pyrazol-4-yl]-1,3-bis(1H-indol-3-yl)propan-2-one
SMILESCc1nc2ccc(-n3ncc(C(C(=O)C(c4cnn(-c5ccc6nc(C)[nH]c6c5)c4N)c4c[nH]c5ccccc45)c4c[nH]c5ccccc45)c3N)cc2[nH]1
InChIInChI=1S/C41H34N12O/c1-21-48-33-13-11-23(15-35(33)50-21)52-40(42)29(19-46-52)37(27-17-44-31-9-5-3-7-25(27)31)39(54)38(28-18-45-32-10-6-4-8-26(28)32)30-20-47-53(41(30)43)24-12-14-34-36(16-24)51-22(2)49-34/h3-20,37-38,44-45H,42-43H2,1-2H3,(H,48,50)(H,49,51)
InChIKeyLVRLCQBLMGESMV-UHFFFAOYSA-N
XLogP7.09
TPSA193.69 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500710.81
LogP ≤ 57.09
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 1,3-bis[5-amino-1-(2-methyl-3H-benzimidazol-5-yl)pyrazol-4-yl]-1,3-bis(1H-indol-3-yl)propan-2-one?
The IUPAC name of 1,3-bis[5-amino-1-(2-methyl-3H-benzimidazol-5-yl)pyrazol-4-yl]-1,3-bis(1H-indol-3-yl)propan-2-one (CID 151008964) is 1,3-bis[5-amino-1-(2-methyl-3H-benzimidazol-5-yl)pyrazol-4-yl]-1,3-bis(1H-indol-3-yl)propan-2-one.
What is the SMILES notation for 1,3-bis[5-amino-1-(2-methyl-3H-benzimidazol-5-yl)pyrazol-4-yl]-1,3-bis(1H-indol-3-yl)propan-2-one?
The canonical SMILES for 1,3-bis[5-amino-1-(2-methyl-3H-benzimidazol-5-yl)pyrazol-4-yl]-1,3-bis(1H-indol-3-yl)propan-2-one is Cc1nc2ccc(-n3ncc(C(C(=O)C(c4cnn(-c5ccc6nc(C)[nH]c6c5)c4N)c4c[nH]c5ccccc45)c4c[nH]c5ccccc45)c3N)cc2[nH]1.
What is the InChIKey of 1,3-bis[5-amino-1-(2-methyl-3H-benzimidazol-5-yl)pyrazol-4-yl]-1,3-bis(1H-indol-3-yl)propan-2-one?
The InChIKey is LVRLCQBLMGESMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H34N12O/c1-21-48-33-13-11-23(15-35(33)50-21)52-40(42)29(19-46-52)37(27-17-44-31-9-5-3-7-25(27)31)39(54)38(28-18-45-32-10-6-4-8-26(28)32)30-20-47-53(41(30)43)24-12-14-34-36(16-24)51-22(2)49-34/h3-20,37-38,44-45H,42-43H2,1-2H3,(H,48,50)(H,49,51).
What are the key properties of 1,3-bis[5-amino-1-(2-methyl-3H-benzimidazol-5-yl)pyrazol-4-yl]-1,3-bis(1H-indol-3-yl)propan-2-one?
1,3-bis[5-amino-1-(2-methyl-3H-benzimidazol-5-yl)pyrazol-4-yl]-1,3-bis(1H-indol-3-yl)propan-2-one has a molecular weight of 710.81 g/mol, XLogP of 7.09, 8 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis[5-amino-1-(2-methyl-3H-benzimidazol-5-yl)pyrazol-4-yl]-1,3-bis(1H-indol-3-yl)propan-2-one is sourced from PubChem (CID 151008964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).