N-[1-[5-(1-benzothiophen-7-yl)-1H-imidazol-2-yl]-7-oxononyl]-2-(5-methoxy-2-methyl-1H-indol-3-yl)acetamide

C32H36N4O3S — CID 67268923

IUPACN-[1-[5-(1-benzothiophen-7-yl)-1H-imidazol-2-yl]-7-oxononyl]-2-(5-methoxy-2-methyl-1H-indol-3-yl)acetamide
SMILESCCC(=O)CCCCCC(NC(=O)Cc1c(C)[nH]c2ccc(OC)cc12)c1ncc(-c2cccc3ccsc23)[nH]1
InChIInChI=1S/C32H36N4O3S/c1-4-22(37)10-6-5-7-12-28(32-33-19-29(36-32)24-11-8-9-21-15-16-40-31(21)24)35-30(38)18-25-20(2)34-27-14-13-23(39-3)17-26(25)27/h8-9,11,13-17,19,28,34H,4-7,10,12,18H2,1-3H3,(H,33,36)(H,35,38)
InChIKeyURMDAQBYBXVPDQ-UHFFFAOYSA-N
MW556.73 g/mol
LogP7.42
Rot. Bonds13

About N-[1-[5-(1-benzothiophen-7-yl)-1H-imidazol-2-yl]-7-oxononyl]-2-(5-methoxy-2-methyl-1H-indol-3-yl)acetamide

N-[1-[5-(1-benzothiophen-7-yl)-1H-imidazol-2-yl]-7-oxononyl]-2-(5-methoxy-2-methyl-1H-indol-3-yl)acetamide (PubChem CID 67268923) has the molecular formula C32H36N4O3S and a molecular weight of 556.73 g/mol. Its IUPAC name is N-[1-[5-(1-benzothiophen-7-yl)-1H-imidazol-2-yl]-7-oxononyl]-2-(5-methoxy-2-methyl-1H-indol-3-yl)acetamide.

Molecular Properties

Compound NameN-[1-[5-(1-benzothiophen-7-yl)-1H-imidazol-2-yl]-7-oxononyl]-2-(5-methoxy-2-methyl-1H-indol-3-yl)acetamide
PubChem CID67268923
Molecular FormulaC32H36N4O3S
Molecular Weight556.73 g/mol
Exact Mass556.25
IUPAC NameN-[1-[5-(1-benzothiophen-7-yl)-1H-imidazol-2-yl]-7-oxononyl]-2-(5-methoxy-2-methyl-1H-indol-3-yl)acetamide
SMILESCCC(=O)CCCCCC(NC(=O)Cc1c(C)[nH]c2ccc(OC)cc12)c1ncc(-c2cccc3ccsc23)[nH]1
InChIInChI=1S/C32H36N4O3S/c1-4-22(37)10-6-5-7-12-28(32-33-19-29(36-32)24-11-8-9-21-15-16-40-31(21)24)35-30(38)18-25-20(2)34-27-14-13-23(39-3)17-26(25)27/h8-9,11,13-17,19,28,34H,4-7,10,12,18H2,1-3H3,(H,33,36)(H,35,38)
InChIKeyURMDAQBYBXVPDQ-UHFFFAOYSA-N
XLogP7.42
TPSA99.87 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.73
LogP ≤ 57.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-(5-methoxy-2-methyl-1H-indol-3-yl)-N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-2-yl)octyl]acetamide
CID 24853793
2-(5-methoxy-2-methyl-1H-indol-3-yl)-N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-2-yl)nonyl]acetamide
CID 11700059
(2R)-2-(5-hydroxy-2-methyl-1H-indol-3-yl)-N-{(1S)-1-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]pentyl}propanamide
CID 155907156
(S)-7-(2-(5-methoxy-2-methyl-1H-indol-3-yl)acetamido)-7-(5-(naphthalen-2-yl)-1H-imidazol-2-yl)heptanamide
CID 11657529
(S)-2-(2-(5-methoxy-2-methyl-1H-indol-3-yl)acetamido)-8-oxo-N-(4-phenylthiazol-2-yl)nonanamide
CID 44418025
(S)-2-(5-methoxy-2-methyl-1H-indol-3-yl)-N-(1-(5-(naphthalen-2-yl)-1H-imidazol-2-yl)-7-oxononyl)acetamide
CID 44574064
(7S)-7-{[(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino}-7-[5-(2-naphthyl)-1H-imidazol-2-yl]heptanoic acid
CID 44574065
(S)-N-hydroxy-7-(2-(5-methoxy-2-methyl-1H-indol-3-yl)acetamido)-7-(5-(naphthalen-2-yl)-1H-imidazol-2-yl)heptanamide
CID 44574066
(S)-N-methoxy-7-(2-(5-methoxy-2-methyl-1H-indol-3-yl)acetamido)-7-(5-(naphthalen-2-yl)-1H-imidazol-2-yl)heptanamide
CID 44574067
(S)-7-(2-(5-methoxy-2-methyl-1H-indol-3-yl)acetamido)-N-(methylsulfonyl)-7-(5-(naphthalen-2-yl)-1H-imidazol-2-yl)heptanamide
CID 44574068
(S)-7-(2-(5-methoxy-2-methyl-1H-indol-3-yl)acetamido)-7-(5-(naphthalen-2-yl)-1H-imidazol-2-yl)-N-(trifluoromethylsulfonyl)heptanamide
CID 44574069
(S)-7-(2-(5-methoxy-2-methyl-1H-indol-3-yl)acetamido)-N-methyl-7-(5-(naphthalen-2-yl)-1H-imidazol-2-yl)heptanamide
CID 44574070

Frequently Asked Questions

What is the IUPAC name of N-[1-[5-(1-benzothiophen-7-yl)-1H-imidazol-2-yl]-7-oxononyl]-2-(5-methoxy-2-methyl-1H-indol-3-yl)acetamide?
The IUPAC name of N-[1-[5-(1-benzothiophen-7-yl)-1H-imidazol-2-yl]-7-oxononyl]-2-(5-methoxy-2-methyl-1H-indol-3-yl)acetamide (CID 67268923) is N-[1-[5-(1-benzothiophen-7-yl)-1H-imidazol-2-yl]-7-oxononyl]-2-(5-methoxy-2-methyl-1H-indol-3-yl)acetamide.
What is the SMILES notation for N-[1-[5-(1-benzothiophen-7-yl)-1H-imidazol-2-yl]-7-oxononyl]-2-(5-methoxy-2-methyl-1H-indol-3-yl)acetamide?
The canonical SMILES for N-[1-[5-(1-benzothiophen-7-yl)-1H-imidazol-2-yl]-7-oxononyl]-2-(5-methoxy-2-methyl-1H-indol-3-yl)acetamide is CCC(=O)CCCCCC(NC(=O)Cc1c(C)[nH]c2ccc(OC)cc12)c1ncc(-c2cccc3ccsc23)[nH]1.
What is the InChIKey of N-[1-[5-(1-benzothiophen-7-yl)-1H-imidazol-2-yl]-7-oxononyl]-2-(5-methoxy-2-methyl-1H-indol-3-yl)acetamide?
The InChIKey is URMDAQBYBXVPDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36N4O3S/c1-4-22(37)10-6-5-7-12-28(32-33-19-29(36-32)24-11-8-9-21-15-16-40-31(21)24)35-30(38)18-25-20(2)34-27-14-13-23(39-3)17-26(25)27/h8-9,11,13-17,19,28,34H,4-7,10,12,18H2,1-3H3,(H,33,36)(H,35,38).
What are the key properties of N-[1-[5-(1-benzothiophen-7-yl)-1H-imidazol-2-yl]-7-oxononyl]-2-(5-methoxy-2-methyl-1H-indol-3-yl)acetamide?
N-[1-[5-(1-benzothiophen-7-yl)-1H-imidazol-2-yl]-7-oxononyl]-2-(5-methoxy-2-methyl-1H-indol-3-yl)acetamide has a molecular weight of 556.73 g/mol, XLogP of 7.42, 13 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[5-(1-benzothiophen-7-yl)-1H-imidazol-2-yl]-7-oxononyl]-2-(5-methoxy-2-methyl-1H-indol-3-yl)acetamide is sourced from PubChem (CID 67268923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).