methyl 3-[2-[(7-hydroxy-2-thiophen-2-yl-1H-benzimidazole-4-carbonyl)amino]-1H-indol-3-yl]propanoate

C24H20N4O4S — CID 67360628

IUPACmethyl 3-[2-[(7-hydroxy-2-thiophen-2-yl-1H-benzimidazole-4-carbonyl)amino]-1H-indol-3-yl]propanoate
SMILESCOC(=O)CCc1c(NC(=O)c2ccc(O)c3[nH]c(-c4cccs4)nc23)[nH]c2ccccc12
InChIInChI=1S/C24H20N4O4S/c1-32-19(30)11-9-14-13-5-2-3-6-16(13)25-22(14)28-24(31)15-8-10-17(29)21-20(15)26-23(27-21)18-7-4-12-33-18/h2-8,10,12,25,29H,9,11H2,1H3,(H,26,27)(H,28,31)
InChIKeyDUAYDHCPBYDFJG-UHFFFAOYSA-N
MW460.52 g/mol
LogP4.84
Rot. Bonds6

About methyl 3-[2-[(7-hydroxy-2-thiophen-2-yl-1H-benzimidazole-4-carbonyl)amino]-1H-indol-3-yl]propanoate

methyl 3-[2-[(7-hydroxy-2-thiophen-2-yl-1H-benzimidazole-4-carbonyl)amino]-1H-indol-3-yl]propanoate (PubChem CID 67360628) has the molecular formula C24H20N4O4S and a molecular weight of 460.52 g/mol. Its IUPAC name is methyl 3-[2-[(7-hydroxy-2-thiophen-2-yl-1H-benzimidazole-4-carbonyl)amino]-1H-indol-3-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-[2-[(7-hydroxy-2-thiophen-2-yl-1H-benzimidazole-4-carbonyl)amino]-1H-indol-3-yl]propanoate
PubChem CID67360628
Molecular FormulaC24H20N4O4S
Molecular Weight460.52 g/mol
Exact Mass460.12
IUPAC Namemethyl 3-[2-[(7-hydroxy-2-thiophen-2-yl-1H-benzimidazole-4-carbonyl)amino]-1H-indol-3-yl]propanoate
SMILESCOC(=O)CCc1c(NC(=O)c2ccc(O)c3[nH]c(-c4cccs4)nc23)[nH]c2ccccc12
InChIInChI=1S/C24H20N4O4S/c1-32-19(30)11-9-14-13-5-2-3-6-16(13)25-22(14)28-24(31)15-8-10-17(29)21-20(15)26-23(27-21)18-7-4-12-33-18/h2-8,10,12,25,29H,9,11H2,1H3,(H,26,27)(H,28,31)
InChIKeyDUAYDHCPBYDFJG-UHFFFAOYSA-N
XLogP4.84
TPSA120.10 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.52
LogP ≤ 54.84
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-[(7-hydroxy-2-thiophen-2-yl-1H-benzimidazole-4-carbonyl)amino]-1H-indol-3-yl]propanoate?
The IUPAC name of methyl 3-[2-[(7-hydroxy-2-thiophen-2-yl-1H-benzimidazole-4-carbonyl)amino]-1H-indol-3-yl]propanoate (CID 67360628) is methyl 3-[2-[(7-hydroxy-2-thiophen-2-yl-1H-benzimidazole-4-carbonyl)amino]-1H-indol-3-yl]propanoate.
What is the SMILES notation for methyl 3-[2-[(7-hydroxy-2-thiophen-2-yl-1H-benzimidazole-4-carbonyl)amino]-1H-indol-3-yl]propanoate?
The canonical SMILES for methyl 3-[2-[(7-hydroxy-2-thiophen-2-yl-1H-benzimidazole-4-carbonyl)amino]-1H-indol-3-yl]propanoate is COC(=O)CCc1c(NC(=O)c2ccc(O)c3[nH]c(-c4cccs4)nc23)[nH]c2ccccc12.
What is the InChIKey of methyl 3-[2-[(7-hydroxy-2-thiophen-2-yl-1H-benzimidazole-4-carbonyl)amino]-1H-indol-3-yl]propanoate?
The InChIKey is DUAYDHCPBYDFJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20N4O4S/c1-32-19(30)11-9-14-13-5-2-3-6-16(13)25-22(14)28-24(31)15-8-10-17(29)21-20(15)26-23(27-21)18-7-4-12-33-18/h2-8,10,12,25,29H,9,11H2,1H3,(H,26,27)(H,28,31).
What are the key properties of methyl 3-[2-[(7-hydroxy-2-thiophen-2-yl-1H-benzimidazole-4-carbonyl)amino]-1H-indol-3-yl]propanoate?
methyl 3-[2-[(7-hydroxy-2-thiophen-2-yl-1H-benzimidazole-4-carbonyl)amino]-1H-indol-3-yl]propanoate has a molecular weight of 460.52 g/mol, XLogP of 4.84, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-[(7-hydroxy-2-thiophen-2-yl-1H-benzimidazole-4-carbonyl)amino]-1H-indol-3-yl]propanoate is sourced from PubChem (CID 67360628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).