N-[[3-(3-amino-5-chlorophenoxy)-4-chloro-2-fluorophenyl]methyl]-3-bromo-6-hydroxy-1H-indole-2-carboxamide

C22H15BrCl2FN3O3 — CID 89041750

IUPACN-[[3-(3-amino-5-chlorophenoxy)-4-chloro-2-fluorophenyl]methyl]-3-bromo-6-hydroxy-1H-indole-2-carboxamide
SMILESNc1cc(Cl)cc(Oc2c(Cl)ccc(CNC(=O)c3[nH]c4cc(O)ccc4c3Br)c2F)c1
InChIInChI=1S/C22H15BrCl2FN3O3/c23-18-15-3-2-13(30)8-17(15)29-20(18)22(31)28-9-10-1-4-16(25)21(19(10)26)32-14-6-11(24)5-12(27)7-14/h1-8,29-30H,9,27H2,(H,28,31)
InChIKeyFAKMRXFUWCSBQD-UHFFFAOYSA-N
MW539.19 g/mol
LogP6.39
Rot. Bonds5

About N-[[3-(3-amino-5-chlorophenoxy)-4-chloro-2-fluorophenyl]methyl]-3-bromo-6-hydroxy-1H-indole-2-carboxamide

N-[[3-(3-amino-5-chlorophenoxy)-4-chloro-2-fluorophenyl]methyl]-3-bromo-6-hydroxy-1H-indole-2-carboxamide (PubChem CID 89041750) has the molecular formula C22H15BrCl2FN3O3 and a molecular weight of 539.19 g/mol. Its IUPAC name is N-[[3-(3-amino-5-chlorophenoxy)-4-chloro-2-fluorophenyl]methyl]-3-bromo-6-hydroxy-1H-indole-2-carboxamide.

Molecular Properties

Compound NameN-[[3-(3-amino-5-chlorophenoxy)-4-chloro-2-fluorophenyl]methyl]-3-bromo-6-hydroxy-1H-indole-2-carboxamide
PubChem CID89041750
Molecular FormulaC22H15BrCl2FN3O3
Molecular Weight539.19 g/mol
Exact Mass536.97
IUPAC NameN-[[3-(3-amino-5-chlorophenoxy)-4-chloro-2-fluorophenyl]methyl]-3-bromo-6-hydroxy-1H-indole-2-carboxamide
SMILESNc1cc(Cl)cc(Oc2c(Cl)ccc(CNC(=O)c3[nH]c4cc(O)ccc4c3Br)c2F)c1
InChIInChI=1S/C22H15BrCl2FN3O3/c23-18-15-3-2-13(30)8-17(15)29-20(18)22(31)28-9-10-1-4-16(25)21(19(10)26)32-14-6-11(24)5-12(27)7-14/h1-8,29-30H,9,27H2,(H,28,31)
InChIKeyFAKMRXFUWCSBQD-UHFFFAOYSA-N
XLogP6.39
TPSA100.37 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.19
LogP ≤ 56.39
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

N-[[3-(3-amino-5-chlorophenoxy)-4-chloro-2-fluorophenyl]methyl]-5-chloro-3-methyl-1H-indole-2-carboxamide
CID 89041799
N-[[3-(3-amino-5-chlorophenoxy)-4-chloro-2-fluorophenyl]methyl]-4-chloro-1H-pyrazole-5-carboxamide
CID 89218724
N-[[3-(3-amino-5-chlorophenoxy)-4-chloro-2-fluorophenyl]methyl]-5-bromo-2-(methoxymethyl)-1H-imidazole-4-carboxamide
CID 89218682
2-N-[[3-(3-amino-5-chlorophenoxy)-4-chloro-2-fluorophenyl]methyl]-5-N,5-N,3-trimethyl-1H-pyrrole-2,5-dicarboxamide
CID 89218563
N-[[3-(3-amino-5-chlorophenoxy)-4-chloro-2-fluorophenyl]methyl]pyridine-2-carboxamide
CID 89218603
N-[[3-(3-amino-5-chlorophenoxy)-4-chloro-2-fluorophenyl]methyl]-1H-pyrrolo[2,3-c]pyridine-2-carboxamide
CID 89218720
N-[[3-(3-amino-5-chlorophenoxy)-4-chloro-2-fluorophenyl]methyl]-4-methylthiadiazole-5-carboxamide
CID 89218499
N-[[3-(3-amino-5-chlorophenoxy)-4-chloro-2-fluorophenyl]methyl]-5-(3-aminopropanoylamino)-1H-indole-2-carboxamide
CID 89218490
N-[[3-[3-amino-5-(trifluoromethyl)phenoxy]-4-chloro-2-fluorophenyl]methyl]-3-chloro-1H-pyrrole-2-carboxamide
CID 89218467
tert-butyl N-[2-[[3-(3-amino-5-chlorophenoxy)-4-chloro-2-fluorophenyl]methylcarbamoyl]-1H-indol-5-yl]carbamate
CID 89041819
3-acetamido-N-[[4-chloro-3-(3-chloro-5-cyanophenoxy)-2-fluorophenyl]methyl]-5-methoxy-1H-indole-2-carboxamide
CID 59451465
N-[[3-(3-amino-5-methoxyphenoxy)-4-chloro-2-fluorophenyl]methyl]-5-chloro-1H-imidazole-4-carboxamide
CID 89218680

Frequently Asked Questions

What is the IUPAC name of N-[[3-(3-amino-5-chlorophenoxy)-4-chloro-2-fluorophenyl]methyl]-3-bromo-6-hydroxy-1H-indole-2-carboxamide?
The IUPAC name of N-[[3-(3-amino-5-chlorophenoxy)-4-chloro-2-fluorophenyl]methyl]-3-bromo-6-hydroxy-1H-indole-2-carboxamide (CID 89041750) is N-[[3-(3-amino-5-chlorophenoxy)-4-chloro-2-fluorophenyl]methyl]-3-bromo-6-hydroxy-1H-indole-2-carboxamide.
What is the SMILES notation for N-[[3-(3-amino-5-chlorophenoxy)-4-chloro-2-fluorophenyl]methyl]-3-bromo-6-hydroxy-1H-indole-2-carboxamide?
The canonical SMILES for N-[[3-(3-amino-5-chlorophenoxy)-4-chloro-2-fluorophenyl]methyl]-3-bromo-6-hydroxy-1H-indole-2-carboxamide is Nc1cc(Cl)cc(Oc2c(Cl)ccc(CNC(=O)c3[nH]c4cc(O)ccc4c3Br)c2F)c1.
What is the InChIKey of N-[[3-(3-amino-5-chlorophenoxy)-4-chloro-2-fluorophenyl]methyl]-3-bromo-6-hydroxy-1H-indole-2-carboxamide?
The InChIKey is FAKMRXFUWCSBQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15BrCl2FN3O3/c23-18-15-3-2-13(30)8-17(15)29-20(18)22(31)28-9-10-1-4-16(25)21(19(10)26)32-14-6-11(24)5-12(27)7-14/h1-8,29-30H,9,27H2,(H,28,31).
What are the key properties of N-[[3-(3-amino-5-chlorophenoxy)-4-chloro-2-fluorophenyl]methyl]-3-bromo-6-hydroxy-1H-indole-2-carboxamide?
N-[[3-(3-amino-5-chlorophenoxy)-4-chloro-2-fluorophenyl]methyl]-3-bromo-6-hydroxy-1H-indole-2-carboxamide has a molecular weight of 539.19 g/mol, XLogP of 6.39, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(3-amino-5-chlorophenoxy)-4-chloro-2-fluorophenyl]methyl]-3-bromo-6-hydroxy-1H-indole-2-carboxamide is sourced from PubChem (CID 89041750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).