3-acetamido-N-[[4-chloro-3-(3-chloro-5-cyanophenoxy)-2-fluorophenyl]methyl]-5-methoxy-1H-indole-2-carboxamide

C26H19Cl2FN4O4 — CID 59451465

IUPAC3-acetamido-N-[[4-chloro-3-(3-chloro-5-cyanophenoxy)-2-fluorophenyl]methyl]-5-methoxy-1H-indole-2-carboxamide
SMILESCOc1ccc2[nH]c(C(=O)NCc3ccc(Cl)c(Oc4cc(Cl)cc(C#N)c4)c3F)c(NC(C)=O)c2c1
InChIInChI=1S/C26H19Cl2FN4O4/c1-13(34)32-23-19-10-17(36-2)4-6-21(19)33-24(23)26(35)31-12-15-3-5-20(28)25(22(15)29)37-18-8-14(11-30)7-16(27)9-18/h3-10,33H,12H2,1-2H3,(H,31,35)(H,32,34)
InChIKeyVDAMNVQKHBNKEW-UHFFFAOYSA-N
MW541.37 g/mol
LogP6.17
Rot. Bonds7

About 3-acetamido-N-[[4-chloro-3-(3-chloro-5-cyanophenoxy)-2-fluorophenyl]methyl]-5-methoxy-1H-indole-2-carboxamide

3-acetamido-N-[[4-chloro-3-(3-chloro-5-cyanophenoxy)-2-fluorophenyl]methyl]-5-methoxy-1H-indole-2-carboxamide (PubChem CID 59451465) has the molecular formula C26H19Cl2FN4O4 and a molecular weight of 541.37 g/mol. Its IUPAC name is 3-acetamido-N-[[4-chloro-3-(3-chloro-5-cyanophenoxy)-2-fluorophenyl]methyl]-5-methoxy-1H-indole-2-carboxamide.

Molecular Properties

Compound Name3-acetamido-N-[[4-chloro-3-(3-chloro-5-cyanophenoxy)-2-fluorophenyl]methyl]-5-methoxy-1H-indole-2-carboxamide
PubChem CID59451465
Molecular FormulaC26H19Cl2FN4O4
Molecular Weight541.37 g/mol
Exact Mass540.08
IUPAC Name3-acetamido-N-[[4-chloro-3-(3-chloro-5-cyanophenoxy)-2-fluorophenyl]methyl]-5-methoxy-1H-indole-2-carboxamide
SMILESCOc1ccc2[nH]c(C(=O)NCc3ccc(Cl)c(Oc4cc(Cl)cc(C#N)c4)c3F)c(NC(C)=O)c2c1
InChIInChI=1S/C26H19Cl2FN4O4/c1-13(34)32-23-19-10-17(36-2)4-6-21(19)33-24(23)26(35)31-12-15-3-5-20(28)25(22(15)29)37-18-8-14(11-30)7-16(27)9-18/h3-10,33H,12H2,1-2H3,(H,31,35)(H,32,34)
InChIKeyVDAMNVQKHBNKEW-UHFFFAOYSA-N
XLogP6.17
TPSA116.24 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.37
LogP ≤ 56.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

5-acetamido-N-[[4-chloro-3-(3-chloro-5-cyanophenoxy)-2-fluorophenyl]methyl]-1H-indole-2-carboxamide
CID 59451512
2-acetamido-5-chloro-N-[[4-chloro-3-(3-chloro-5-cyanophenoxy)-2-fluorophenyl]methyl]-1H-imidazole-4-carboxamide
CID 68721880
2-acetyl-5-bromo-N-[[4-chloro-3-(3-chloro-5-cyanophenoxy)-2-fluorophenyl]methyl]-1H-imidazole-4-carboxamide
CID 68794729
5-bromo-N-[[4-chloro-3-(3-chloro-5-cyanophenoxy)-2-fluorophenyl]methyl]-1H-indole-2-carboxamide
CID 59451507
acetic acid;N-[[4-chloro-3-(3-chloro-5-cyanophenoxy)-2-fluorophenyl]methyl]-2-methyl-1H-imidazole-5-carboxamide
CID 162337427
N-[[4-chloro-3-(3-chloro-5-cyanophenoxy)-2-fluorophenyl]methyl]-1H-benzimidazole-2-carboxamide
CID 59451461
N-[[4-chloro-3-(3-chloro-5-cyanophenoxy)-2-fluorophenyl]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxamide;2,2,2-trifluoroacetic acid
CID 71589400
N-[[4-chloro-3-(3-chloro-5-cyanophenoxy)-2-fluorophenyl]methyl]-1H-imidazole-5-carboxamide
CID 59451608
5-chloro-N-[[4-chloro-3-(3-chloro-5-cyanophenoxy)-2-fluorophenyl]methyl]-2-ethyl-1H-imidazole-4-carboxamide
CID 59451438
N-[[4-chloro-3-(3-chloro-5-cyanophenoxy)-2-fluorophenyl]methyl]-6-nitro-1H-indole-2-carboxamide
CID 59451617
N-[[4-chloro-3-(3-chloro-5-cyanophenoxy)-2-fluorophenyl]methyl]-1,4-dihydropyrrolo[2,3-d]imidazole-5-carboxamide;2,2,2-trifluoroacetic acid
CID 86644904
N-[[4-chloro-3-(3-chloro-5-cyanophenoxy)-2-fluorophenyl]methyl]-5-[2-(1-methylpyrrolidin-2-yl)ethoxy]-1H-indole-2-carboxamide
CID 59451559

Frequently Asked Questions

What is the IUPAC name of 3-acetamido-N-[[4-chloro-3-(3-chloro-5-cyanophenoxy)-2-fluorophenyl]methyl]-5-methoxy-1H-indole-2-carboxamide?
The IUPAC name of 3-acetamido-N-[[4-chloro-3-(3-chloro-5-cyanophenoxy)-2-fluorophenyl]methyl]-5-methoxy-1H-indole-2-carboxamide (CID 59451465) is 3-acetamido-N-[[4-chloro-3-(3-chloro-5-cyanophenoxy)-2-fluorophenyl]methyl]-5-methoxy-1H-indole-2-carboxamide.
What is the SMILES notation for 3-acetamido-N-[[4-chloro-3-(3-chloro-5-cyanophenoxy)-2-fluorophenyl]methyl]-5-methoxy-1H-indole-2-carboxamide?
The canonical SMILES for 3-acetamido-N-[[4-chloro-3-(3-chloro-5-cyanophenoxy)-2-fluorophenyl]methyl]-5-methoxy-1H-indole-2-carboxamide is COc1ccc2[nH]c(C(=O)NCc3ccc(Cl)c(Oc4cc(Cl)cc(C#N)c4)c3F)c(NC(C)=O)c2c1.
What is the InChIKey of 3-acetamido-N-[[4-chloro-3-(3-chloro-5-cyanophenoxy)-2-fluorophenyl]methyl]-5-methoxy-1H-indole-2-carboxamide?
The InChIKey is VDAMNVQKHBNKEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19Cl2FN4O4/c1-13(34)32-23-19-10-17(36-2)4-6-21(19)33-24(23)26(35)31-12-15-3-5-20(28)25(22(15)29)37-18-8-14(11-30)7-16(27)9-18/h3-10,33H,12H2,1-2H3,(H,31,35)(H,32,34).
What are the key properties of 3-acetamido-N-[[4-chloro-3-(3-chloro-5-cyanophenoxy)-2-fluorophenyl]methyl]-5-methoxy-1H-indole-2-carboxamide?
3-acetamido-N-[[4-chloro-3-(3-chloro-5-cyanophenoxy)-2-fluorophenyl]methyl]-5-methoxy-1H-indole-2-carboxamide has a molecular weight of 541.37 g/mol, XLogP of 6.17, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetamido-N-[[4-chloro-3-(3-chloro-5-cyanophenoxy)-2-fluorophenyl]methyl]-5-methoxy-1H-indole-2-carboxamide is sourced from PubChem (CID 59451465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).