4-[5-bromo-1-(4-methoxynaphthalen-1-yl)sulfonylindole-3-carbonyl]-1,4-diazepane-1-carboxylic acid

C26H24BrN3O6S — CID 158213694

IUPAC4-[5-bromo-1-(4-methoxynaphthalen-1-yl)sulfonylindole-3-carbonyl]-1,4-diazepane-1-carboxylic acid
SMILESCOc1ccc(S(=O)(=O)n2cc(C(=O)N3CCCN(C(=O)O)CC3)c3cc(Br)ccc32)c2ccccc12
InChIInChI=1S/C26H24BrN3O6S/c1-36-23-9-10-24(19-6-3-2-5-18(19)23)37(34,35)30-16-21(20-15-17(27)7-8-22(20)30)25(31)28-11-4-12-29(14-13-28)26(32)33/h2-3,5-10,15-16H,4,11-14H2,1H3,(H,32,33)
InChIKeyGCJOCDGXZHLZRF-UHFFFAOYSA-N
MW586.46 g/mol
LogP4.63
Rot. Bonds4

About 4-[5-bromo-1-(4-methoxynaphthalen-1-yl)sulfonylindole-3-carbonyl]-1,4-diazepane-1-carboxylic acid

4-[5-bromo-1-(4-methoxynaphthalen-1-yl)sulfonylindole-3-carbonyl]-1,4-diazepane-1-carboxylic acid (PubChem CID 158213694) has the molecular formula C26H24BrN3O6S and a molecular weight of 586.46 g/mol. Its IUPAC name is 4-[5-bromo-1-(4-methoxynaphthalen-1-yl)sulfonylindole-3-carbonyl]-1,4-diazepane-1-carboxylic acid.

Molecular Properties

Compound Name4-[5-bromo-1-(4-methoxynaphthalen-1-yl)sulfonylindole-3-carbonyl]-1,4-diazepane-1-carboxylic acid
PubChem CID158213694
Molecular FormulaC26H24BrN3O6S
Molecular Weight586.46 g/mol
Exact Mass585.06
IUPAC Name4-[5-bromo-1-(4-methoxynaphthalen-1-yl)sulfonylindole-3-carbonyl]-1,4-diazepane-1-carboxylic acid
SMILESCOc1ccc(S(=O)(=O)n2cc(C(=O)N3CCCN(C(=O)O)CC3)c3cc(Br)ccc32)c2ccccc12
InChIInChI=1S/C26H24BrN3O6S/c1-36-23-9-10-24(19-6-3-2-5-18(19)23)37(34,35)30-16-21(20-15-17(27)7-8-22(20)30)25(31)28-11-4-12-29(14-13-28)26(32)33/h2-3,5-10,15-16H,4,11-14H2,1H3,(H,32,33)
InChIKeyGCJOCDGXZHLZRF-UHFFFAOYSA-N
XLogP4.63
TPSA109.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500586.46
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1,4-diazepan-1-yl-[5-methoxy-1-(4-methoxynaphthalen-1-yl)sulfonylindol-3-yl]methanone;2,2,2-trifluoroacetic acid
CID 68773210
1,4-diazepan-1-yl-[5-fluoro-1-(4-methoxynaphthalen-1-yl)sulfonylindol-3-yl]methanone;2,2,2-trifluoroacetic acid
CID 68774127
(5-bromo-1-methylindol-3-yl)-pyrrolidin-1-ylmethanone
CID 172654558
N-[2-(azepane-1-carbonyl)phenyl]-5-bromo-2-methoxybenzenesulfonamide
CID 100750695
1,4-diazepan-1-yl-[1-(4-methoxynaphthalen-1-yl)sulfonyl-2-methylindol-3-yl]methanone
CID 68771836
(4-bromo-2-methoxyphenyl)-piperidin-1-ylmethanone
CID 78988655
(4-benzylpiperazin-1-yl)-(5-bromo-2-methoxyphenyl)methanone
CID 17174738
7-bromo-1-(4-methoxynaphthalen-1-yl)sulfonyl-N-methyl-N-(1-methylpiperidin-4-yl)indole-3-carboxamide
CID 68773473
1-[4-(4-bromo-2-methoxybenzoyl)piperazin-1-yl]ethanone
CID 78988680
[1-(benzenesulfonyl)-5-nitroindol-3-yl]-(4-methylpiperazin-1-yl)methanone
CID 10387856
(5-bromo-2-methoxyphenyl)-(4-methylazepan-1-yl)methanone
CID 113241159
(2R)-1-(4-methoxynaphthalen-1-yl)sulfonylpiperidine-2-carboxamide
CID 39632861

Frequently Asked Questions

What is the IUPAC name of 4-[5-bromo-1-(4-methoxynaphthalen-1-yl)sulfonylindole-3-carbonyl]-1,4-diazepane-1-carboxylic acid?
The IUPAC name of 4-[5-bromo-1-(4-methoxynaphthalen-1-yl)sulfonylindole-3-carbonyl]-1,4-diazepane-1-carboxylic acid (CID 158213694) is 4-[5-bromo-1-(4-methoxynaphthalen-1-yl)sulfonylindole-3-carbonyl]-1,4-diazepane-1-carboxylic acid.
What is the SMILES notation for 4-[5-bromo-1-(4-methoxynaphthalen-1-yl)sulfonylindole-3-carbonyl]-1,4-diazepane-1-carboxylic acid?
The canonical SMILES for 4-[5-bromo-1-(4-methoxynaphthalen-1-yl)sulfonylindole-3-carbonyl]-1,4-diazepane-1-carboxylic acid is COc1ccc(S(=O)(=O)n2cc(C(=O)N3CCCN(C(=O)O)CC3)c3cc(Br)ccc32)c2ccccc12.
What is the InChIKey of 4-[5-bromo-1-(4-methoxynaphthalen-1-yl)sulfonylindole-3-carbonyl]-1,4-diazepane-1-carboxylic acid?
The InChIKey is GCJOCDGXZHLZRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24BrN3O6S/c1-36-23-9-10-24(19-6-3-2-5-18(19)23)37(34,35)30-16-21(20-15-17(27)7-8-22(20)30)25(31)28-11-4-12-29(14-13-28)26(32)33/h2-3,5-10,15-16H,4,11-14H2,1H3,(H,32,33).
What are the key properties of 4-[5-bromo-1-(4-methoxynaphthalen-1-yl)sulfonylindole-3-carbonyl]-1,4-diazepane-1-carboxylic acid?
4-[5-bromo-1-(4-methoxynaphthalen-1-yl)sulfonylindole-3-carbonyl]-1,4-diazepane-1-carboxylic acid has a molecular weight of 586.46 g/mol, XLogP of 4.63, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-bromo-1-(4-methoxynaphthalen-1-yl)sulfonylindole-3-carbonyl]-1,4-diazepane-1-carboxylic acid is sourced from PubChem (CID 158213694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).