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

C19H18BrN3O4S — CID 44592288

IUPACN-(2-amino-2-oxoethyl)-5-bromo-3-(3,5-dimethylphenyl)sulfonyl-1H-indole-2-carboxamide
SMILESCc1cc(C)cc(S(=O)(=O)c2c(C(=O)NCC(N)=O)[nH]c3ccc(Br)cc23)c1
InChIInChI=1S/C19H18BrN3O4S/c1-10-5-11(2)7-13(6-10)28(26,27)18-14-8-12(20)3-4-15(14)23-17(18)19(25)22-9-16(21)24/h3-8,23H,9H2,1-2H3,(H2,21,24)(H,22,25)
InChIKeyQZULXQOZSVRSHC-UHFFFAOYSA-N
MW464.34 g/mol
LogP2.60
Rot. Bonds5

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

N-(2-amino-2-oxoethyl)-5-bromo-3-(3,5-dimethylphenyl)sulfonyl-1H-indole-2-carboxamide (PubChem CID 44592288) has the molecular formula C19H18BrN3O4S and a molecular weight of 464.34 g/mol. Its IUPAC name is N-(2-amino-2-oxoethyl)-5-bromo-3-(3,5-dimethylphenyl)sulfonyl-1H-indole-2-carboxamide.

Molecular Properties

Compound NameN-(2-amino-2-oxoethyl)-5-bromo-3-(3,5-dimethylphenyl)sulfonyl-1H-indole-2-carboxamide
PubChem CID44592288
Molecular FormulaC19H18BrN3O4S
Molecular Weight464.34 g/mol
Exact Mass463.02
IUPAC NameN-(2-amino-2-oxoethyl)-5-bromo-3-(3,5-dimethylphenyl)sulfonyl-1H-indole-2-carboxamide
SMILESCc1cc(C)cc(S(=O)(=O)c2c(C(=O)NCC(N)=O)[nH]c3ccc(Br)cc23)c1
InChIInChI=1S/C19H18BrN3O4S/c1-10-5-11(2)7-13(6-10)28(26,27)18-14-8-12(20)3-4-15(14)23-17(18)19(25)22-9-16(21)24/h3-8,23H,9H2,1-2H3,(H2,21,24)(H,22,25)
InChIKeyQZULXQOZSVRSHC-UHFFFAOYSA-N
XLogP2.60
TPSA122.12 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.34
LogP ≤ 52.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(2-amino-2-oxoethyl)-5-bromo-3-(3,5-dimethylphenyl)sulfonyl-1H-indole-2-carboxamide?
The IUPAC name of N-(2-amino-2-oxoethyl)-5-bromo-3-(3,5-dimethylphenyl)sulfonyl-1H-indole-2-carboxamide (CID 44592288) is N-(2-amino-2-oxoethyl)-5-bromo-3-(3,5-dimethylphenyl)sulfonyl-1H-indole-2-carboxamide.
What is the SMILES notation for N-(2-amino-2-oxoethyl)-5-bromo-3-(3,5-dimethylphenyl)sulfonyl-1H-indole-2-carboxamide?
The canonical SMILES for N-(2-amino-2-oxoethyl)-5-bromo-3-(3,5-dimethylphenyl)sulfonyl-1H-indole-2-carboxamide is Cc1cc(C)cc(S(=O)(=O)c2c(C(=O)NCC(N)=O)[nH]c3ccc(Br)cc23)c1.
What is the InChIKey of N-(2-amino-2-oxoethyl)-5-bromo-3-(3,5-dimethylphenyl)sulfonyl-1H-indole-2-carboxamide?
The InChIKey is QZULXQOZSVRSHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18BrN3O4S/c1-10-5-11(2)7-13(6-10)28(26,27)18-14-8-12(20)3-4-15(14)23-17(18)19(25)22-9-16(21)24/h3-8,23H,9H2,1-2H3,(H2,21,24)(H,22,25).
What are the key properties of N-(2-amino-2-oxoethyl)-5-bromo-3-(3,5-dimethylphenyl)sulfonyl-1H-indole-2-carboxamide?
N-(2-amino-2-oxoethyl)-5-bromo-3-(3,5-dimethylphenyl)sulfonyl-1H-indole-2-carboxamide has a molecular weight of 464.34 g/mol, XLogP of 2.60, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-amino-2-oxoethyl)-5-bromo-3-(3,5-dimethylphenyl)sulfonyl-1H-indole-2-carboxamide is sourced from PubChem (CID 44592288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).