3-[4-[5-amino-4-(5-bromo-1H-indole-2-carbonyl)pyrazol-1-yl]-3-methylphenoxy]-N,N-dimethylbenzamide

C28H24BrN5O3 — CID 134409146

IUPAC3-[4-[5-amino-4-(5-bromo-1H-indole-2-carbonyl)pyrazol-1-yl]-3-methylphenoxy]-N,N-dimethylbenzamide
SMILESCc1cc(Oc2cccc(C(=O)N(C)C)c2)ccc1-n1ncc(C(=O)c2cc3cc(Br)ccc3[nH]2)c1N
InChIInChI=1S/C28H24BrN5O3/c1-16-11-21(37-20-6-4-5-17(13-20)28(36)33(2)3)8-10-25(16)34-27(30)22(15-31-34)26(35)24-14-18-12-19(29)7-9-23(18)32-24/h4-15,32H,30H2,1-3H3
InChIKeyHMRJEXQIQCQAIM-UHFFFAOYSA-N
MW558.44 g/mol
LogP5.73
Rot. Bonds6

About 3-[4-[5-amino-4-(5-bromo-1H-indole-2-carbonyl)pyrazol-1-yl]-3-methylphenoxy]-N,N-dimethylbenzamide

3-[4-[5-amino-4-(5-bromo-1H-indole-2-carbonyl)pyrazol-1-yl]-3-methylphenoxy]-N,N-dimethylbenzamide (PubChem CID 134409146) has the molecular formula C28H24BrN5O3 and a molecular weight of 558.44 g/mol. Its IUPAC name is 3-[4-[5-amino-4-(5-bromo-1H-indole-2-carbonyl)pyrazol-1-yl]-3-methylphenoxy]-N,N-dimethylbenzamide.

Molecular Properties

Compound Name3-[4-[5-amino-4-(5-bromo-1H-indole-2-carbonyl)pyrazol-1-yl]-3-methylphenoxy]-N,N-dimethylbenzamide
PubChem CID134409146
Molecular FormulaC28H24BrN5O3
Molecular Weight558.44 g/mol
Exact Mass557.11
IUPAC Name3-[4-[5-amino-4-(5-bromo-1H-indole-2-carbonyl)pyrazol-1-yl]-3-methylphenoxy]-N,N-dimethylbenzamide
SMILESCc1cc(Oc2cccc(C(=O)N(C)C)c2)ccc1-n1ncc(C(=O)c2cc3cc(Br)ccc3[nH]2)c1N
InChIInChI=1S/C28H24BrN5O3/c1-16-11-21(37-20-6-4-5-17(13-20)28(36)33(2)3)8-10-25(16)34-27(30)22(15-31-34)26(35)24-14-18-12-19(29)7-9-23(18)32-24/h4-15,32H,30H2,1-3H3
InChIKeyHMRJEXQIQCQAIM-UHFFFAOYSA-N
XLogP5.73
TPSA106.24 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.44
LogP ≤ 55.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

[2-[5-amino-1-[4-(3-bromophenoxy)-2-methylphenyl]pyrazole-4-carbonyl]-1H-indol-5-yl]-morpholin-4-ylmethanone
CID 118138387
2-[4-[5-amino-4-[5-(morpholine-4-carbonyl)-1H-indole-2-carbonyl]pyrazol-1-yl]-3-methylphenoxy]-N,N-dimethylbenzamide
CID 134409140
[2-[5-amino-1-[4-(3-cyanophenoxy)-2-methylphenyl]pyrazole-4-carbonyl]-1H-indol-5-yl]methyl formate
CID 174808659
N-[2-[5-amino-1-(2-methyl-4-phenoxyphenyl)pyrazole-4-carbonyl]-5-methyl-1H-indol-6-yl]methanesulfonamide
CID 145211535
[5-amino-1-[4-(2-fluorophenoxy)-2-methylphenyl]pyrazol-4-yl]-(4-bromo-1H-indol-2-yl)methanone
CID 153489242
[5-amino-1-[4-(2,3-difluorophenoxy)-2-methylphenyl]pyrazol-4-yl]-(4-bromo-1H-indol-2-yl)methanone
CID 118141491
[2-[5-amino-4-[5-(4-methylpiperazine-1-carbonyl)-1H-indole-2-carbonyl]pyrazol-1-yl]-5-[2-(dimethylcarbamoyl)phenoxy]phenyl]iodanium
CID 163433037
[5-amino-1-[4-(2-fluorophenoxy)-2-methylphenyl]pyrazol-4-yl]-[5-fluoro-6-(methylsulfanylamino)-1H-indol-2-yl]methanone
CID 145211383
[5-amino-1-[4-(2-fluorophenoxy)-2-methylphenyl]pyrazol-4-yl]-[5-fluoro-6-[(methoxyamino)sulfanylamino]-1H-indol-2-yl]methanone
CID 146258169
2-[5-amino-1-[2-chloro-4-(3-cyano-2-fluorophenoxy)phenyl]pyrazole-4-carbonyl]-1H-indole-5-carboxylic acid
CID 118138317
[2-[5-amino-1-(4-methyl-6-phenoxy-3-pyridinyl)pyrazole-4-carbonyl]-1H-indol-5-yl]-morpholin-4-ylmethanone
CID 118138417
[2-[5-amino-1-[4-(2-fluorophenoxy)-2-methylphenyl]pyrazole-4-carbonyl]-6-[(methoxyamino)sulfanylamino]-1H-indol-5-yl] hypofluorite
CID 145211283

Frequently Asked Questions

What is the IUPAC name of 3-[4-[5-amino-4-(5-bromo-1H-indole-2-carbonyl)pyrazol-1-yl]-3-methylphenoxy]-N,N-dimethylbenzamide?
The IUPAC name of 3-[4-[5-amino-4-(5-bromo-1H-indole-2-carbonyl)pyrazol-1-yl]-3-methylphenoxy]-N,N-dimethylbenzamide (CID 134409146) is 3-[4-[5-amino-4-(5-bromo-1H-indole-2-carbonyl)pyrazol-1-yl]-3-methylphenoxy]-N,N-dimethylbenzamide.
What is the SMILES notation for 3-[4-[5-amino-4-(5-bromo-1H-indole-2-carbonyl)pyrazol-1-yl]-3-methylphenoxy]-N,N-dimethylbenzamide?
The canonical SMILES for 3-[4-[5-amino-4-(5-bromo-1H-indole-2-carbonyl)pyrazol-1-yl]-3-methylphenoxy]-N,N-dimethylbenzamide is Cc1cc(Oc2cccc(C(=O)N(C)C)c2)ccc1-n1ncc(C(=O)c2cc3cc(Br)ccc3[nH]2)c1N.
What is the InChIKey of 3-[4-[5-amino-4-(5-bromo-1H-indole-2-carbonyl)pyrazol-1-yl]-3-methylphenoxy]-N,N-dimethylbenzamide?
The InChIKey is HMRJEXQIQCQAIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24BrN5O3/c1-16-11-21(37-20-6-4-5-17(13-20)28(36)33(2)3)8-10-25(16)34-27(30)22(15-31-34)26(35)24-14-18-12-19(29)7-9-23(18)32-24/h4-15,32H,30H2,1-3H3.
What are the key properties of 3-[4-[5-amino-4-(5-bromo-1H-indole-2-carbonyl)pyrazol-1-yl]-3-methylphenoxy]-N,N-dimethylbenzamide?
3-[4-[5-amino-4-(5-bromo-1H-indole-2-carbonyl)pyrazol-1-yl]-3-methylphenoxy]-N,N-dimethylbenzamide has a molecular weight of 558.44 g/mol, XLogP of 5.73, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[5-amino-4-(5-bromo-1H-indole-2-carbonyl)pyrazol-1-yl]-3-methylphenoxy]-N,N-dimethylbenzamide is sourced from PubChem (CID 134409146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).