N-(1-amino-1-oxopropan-2-yl)-5-bromo-3-(3,5-dimethylphenyl)sulfonyl-1H-indole-2-carboxamide

C20H20BrN3O4S — CID 44592291

IUPACN-(1-amino-1-oxopropan-2-yl)-5-bromo-3-(3,5-dimethylphenyl)sulfonyl-1H-indole-2-carboxamide
SMILESCc1cc(C)cc(S(=O)(=O)c2c(C(=O)NC(C)C(N)=O)[nH]c3ccc(Br)cc23)c1
InChIInChI=1S/C20H20BrN3O4S/c1-10-6-11(2)8-14(7-10)29(27,28)18-15-9-13(21)4-5-16(15)24-17(18)20(26)23-12(3)19(22)25/h4-9,12,24H,1-3H3,(H2,22,25)(H,23,26)
InChIKeyZWDMOCLWOFLYJB-UHFFFAOYSA-N
MW478.37 g/mol
LogP2.98
Rot. Bonds5

About N-(1-amino-1-oxopropan-2-yl)-5-bromo-3-(3,5-dimethylphenyl)sulfonyl-1H-indole-2-carboxamide

N-(1-amino-1-oxopropan-2-yl)-5-bromo-3-(3,5-dimethylphenyl)sulfonyl-1H-indole-2-carboxamide (PubChem CID 44592291) has the molecular formula C20H20BrN3O4S and a molecular weight of 478.37 g/mol. Its IUPAC name is N-(1-amino-1-oxopropan-2-yl)-5-bromo-3-(3,5-dimethylphenyl)sulfonyl-1H-indole-2-carboxamide.

Molecular Properties

Compound NameN-(1-amino-1-oxopropan-2-yl)-5-bromo-3-(3,5-dimethylphenyl)sulfonyl-1H-indole-2-carboxamide
PubChem CID44592291
Molecular FormulaC20H20BrN3O4S
Molecular Weight478.37 g/mol
Exact Mass477.04
IUPAC NameN-(1-amino-1-oxopropan-2-yl)-5-bromo-3-(3,5-dimethylphenyl)sulfonyl-1H-indole-2-carboxamide
SMILESCc1cc(C)cc(S(=O)(=O)c2c(C(=O)NC(C)C(N)=O)[nH]c3ccc(Br)cc23)c1
InChIInChI=1S/C20H20BrN3O4S/c1-10-6-11(2)8-14(7-10)29(27,28)18-15-9-13(21)4-5-16(15)24-17(18)20(26)23-12(3)19(22)25/h4-9,12,24H,1-3H3,(H2,22,25)(H,23,26)
InChIKeyZWDMOCLWOFLYJB-UHFFFAOYSA-N
XLogP2.98
TPSA122.12 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.37
LogP ≤ 52.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-[(1-amino-1-oxopropan-2-yl)amino]-2-oxoethyl]-5-chloro-3-(3,5-dimethylphenyl)sulfonyl-1H-indole-2-carboxamide
CID 3010616
5-amino-3-(3,5-dimethylphenyl)sulfonyl-1H-indole-2-carboxamide
CID 69088329
N-(4-amino-3-methyl-4-oxobutan-2-yl)-5-chloro-3-(3-methylphenyl)sulfonyl-1H-indole-2-carboxamide;ethane
CID 142861988
5-chloro-3-(3,5-dimethylphenyl)sulfonyl-N-[1-(3-hydroxyphenyl)ethyl]-1H-indole-2-carboxamide
CID 162645271
5-chloro-3-(3,5-dimethylphenyl)sulfonyl-N-ethylsulfonyl-1H-indole-2-carboxamide
CID 155519742
5-chloro-3-(3,5-dimethylphenyl)sulfonyl-N-(2-hydroxyethyl)-1H-indole-2-carboxamide
CID 3013828
N-(benzenesulfonyl)-5-chloro-3-(3,5-dimethylphenyl)sulfonyl-1H-indole-2-carboxamide
CID 155565781
5-chloro-3-(3,5-dimethylphenyl)sulfonyl-N-(3-hydroxyphenyl)-1H-indole-2-carboxamide
CID 162650463
ethyl 2-[[2-[[5-chloro-3-(3,5-dimethylphenyl)sulfonyl-1H-indole-2-carbonyl]amino]acetyl]amino]acetate
CID 11318113
5-chloro-3-(3,5-dimethylphenyl)sulfonyl-N-(2-phenoxyethyl)-1H-indole-2-carboxamide
CID 51353994
N-(1-amino-1-oxopropan-2-yl)-5-bromo-2-methylbenzamide
CID 65307034
5-chloro-3-(3,5-dimethylphenyl)sulfonyl-N-[(2-fluorophenyl)methyl]-1H-indole-2-carboxamide
CID 90676827

Frequently Asked Questions

What is the IUPAC name of N-(1-amino-1-oxopropan-2-yl)-5-bromo-3-(3,5-dimethylphenyl)sulfonyl-1H-indole-2-carboxamide?
The IUPAC name of N-(1-amino-1-oxopropan-2-yl)-5-bromo-3-(3,5-dimethylphenyl)sulfonyl-1H-indole-2-carboxamide (CID 44592291) is N-(1-amino-1-oxopropan-2-yl)-5-bromo-3-(3,5-dimethylphenyl)sulfonyl-1H-indole-2-carboxamide.
What is the SMILES notation for N-(1-amino-1-oxopropan-2-yl)-5-bromo-3-(3,5-dimethylphenyl)sulfonyl-1H-indole-2-carboxamide?
The canonical SMILES for N-(1-amino-1-oxopropan-2-yl)-5-bromo-3-(3,5-dimethylphenyl)sulfonyl-1H-indole-2-carboxamide is Cc1cc(C)cc(S(=O)(=O)c2c(C(=O)NC(C)C(N)=O)[nH]c3ccc(Br)cc23)c1.
What is the InChIKey of N-(1-amino-1-oxopropan-2-yl)-5-bromo-3-(3,5-dimethylphenyl)sulfonyl-1H-indole-2-carboxamide?
The InChIKey is ZWDMOCLWOFLYJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20BrN3O4S/c1-10-6-11(2)8-14(7-10)29(27,28)18-15-9-13(21)4-5-16(15)24-17(18)20(26)23-12(3)19(22)25/h4-9,12,24H,1-3H3,(H2,22,25)(H,23,26).
What are the key properties of N-(1-amino-1-oxopropan-2-yl)-5-bromo-3-(3,5-dimethylphenyl)sulfonyl-1H-indole-2-carboxamide?
N-(1-amino-1-oxopropan-2-yl)-5-bromo-3-(3,5-dimethylphenyl)sulfonyl-1H-indole-2-carboxamide has a molecular weight of 478.37 g/mol, XLogP of 2.98, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-amino-1-oxopropan-2-yl)-5-bromo-3-(3,5-dimethylphenyl)sulfonyl-1H-indole-2-carboxamide is sourced from PubChem (CID 44592291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).