5-bromo-1-(cyclopropanecarbonyl)-N-(2,5-diethoxyphenyl)-2,3-dihydroindole-6-sulfonamide

C22H25BrN2O5S — CID 46505036

IUPAC5-bromo-1-(cyclopropanecarbonyl)-N-(2,5-diethoxyphenyl)-2,3-dihydroindole-6-sulfonamide
SMILESCCOc1ccc(OCC)c(NS(=O)(=O)c2cc3c(cc2Br)CCN3C(=O)C2CC2)c1
InChIInChI=1S/C22H25BrN2O5S/c1-3-29-16-7-8-20(30-4-2)18(12-16)24-31(27,28)21-13-19-15(11-17(21)23)9-10-25(19)22(26)14-5-6-14/h7-8,11-14,24H,3-6,9-10H2,1-2H3
InChIKeyKXNVSABTRUZBIX-UHFFFAOYSA-N
MW509.42 g/mol
LogP4.35
Rot. Bonds8

About 5-bromo-1-(cyclopropanecarbonyl)-N-(2,5-diethoxyphenyl)-2,3-dihydroindole-6-sulfonamide

5-bromo-1-(cyclopropanecarbonyl)-N-(2,5-diethoxyphenyl)-2,3-dihydroindole-6-sulfonamide (PubChem CID 46505036) has the molecular formula C22H25BrN2O5S and a molecular weight of 509.42 g/mol. Its IUPAC name is 5-bromo-1-(cyclopropanecarbonyl)-N-(2,5-diethoxyphenyl)-2,3-dihydroindole-6-sulfonamide.

Molecular Properties

Compound Name5-bromo-1-(cyclopropanecarbonyl)-N-(2,5-diethoxyphenyl)-2,3-dihydroindole-6-sulfonamide
PubChem CID46505036
Molecular FormulaC22H25BrN2O5S
Molecular Weight509.42 g/mol
Exact Mass508.07
IUPAC Name5-bromo-1-(cyclopropanecarbonyl)-N-(2,5-diethoxyphenyl)-2,3-dihydroindole-6-sulfonamide
SMILESCCOc1ccc(OCC)c(NS(=O)(=O)c2cc3c(cc2Br)CCN3C(=O)C2CC2)c1
InChIInChI=1S/C22H25BrN2O5S/c1-3-29-16-7-8-20(30-4-2)18(12-16)24-31(27,28)21-13-19-15(11-17(21)23)9-10-25(19)22(26)14-5-6-14/h7-8,11-14,24H,3-6,9-10H2,1-2H3
InChIKeyKXNVSABTRUZBIX-UHFFFAOYSA-N
XLogP4.35
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.42
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(cyclopropanecarbonyl)-N-(2,5-diethoxyphenyl)-2,3-dihydroindole-5-sulfonamide
CID 15996803
5-bromo-N-(2-chloro-4-fluorophenyl)-1-(cyclopropanecarbonyl)-2,3-dihydroindole-6-sulfonamide
CID 46505031
5-bromo-1-(cyclopropanecarbonyl)-N-(4-fluorophenyl)-2,3-dihydroindole-6-sulfonamide
CID 46505043
5-bromo-1-(cyclopropanecarbonyl)-N-(3-methylsulfanylphenyl)-2,3-dihydroindole-6-sulfonamide
CID 46504996
2-bromo-N-(2,5-diethoxyphenyl)-4-methylbenzenesulfonamide
CID 35530767
5-bromo-1-(cyclopropanecarbonyl)-N-[2-(4-methylphenyl)ethyl]-2,3-dihydroindole-6-sulfonamide
CID 46374628
5-bromo-1-(cyclopropanecarbonyl)-N-(3-nitrophenyl)-2,3-dihydroindole-6-sulfonamide
CID 46504966
1-(cyclobutanecarbonyl)-N-(2,5-diethoxyphenyl)-2-methyl-2,3-dihydroindole-5-sulfonamide
CID 20911711
5-bromo-1-(cyclopropanecarbonyl)-N-(2,4-dimethoxyphenyl)-N-methyl-2,3-dihydroindole-6-sulfonamide
CID 46505085
3-[[5-bromo-1-(cyclopropanecarbonyl)-2,3-dihydroindol-6-yl]sulfonyl]-N-butan-2-ylpropanamide
CID 46248511
3-[(5-bromo-1-propanoyl-2,3-dihydroindol-6-yl)sulfonyl]-N-(2-ethoxyphenyl)propanamide
CID 46506114
1-acetyl-5-bromo-N-(3,4-dimethoxyphenyl)-2,3-dihydroindole-6-sulfonamide
CID 46374657

Frequently Asked Questions

What is the IUPAC name of 5-bromo-1-(cyclopropanecarbonyl)-N-(2,5-diethoxyphenyl)-2,3-dihydroindole-6-sulfonamide?
The IUPAC name of 5-bromo-1-(cyclopropanecarbonyl)-N-(2,5-diethoxyphenyl)-2,3-dihydroindole-6-sulfonamide (CID 46505036) is 5-bromo-1-(cyclopropanecarbonyl)-N-(2,5-diethoxyphenyl)-2,3-dihydroindole-6-sulfonamide.
What is the SMILES notation for 5-bromo-1-(cyclopropanecarbonyl)-N-(2,5-diethoxyphenyl)-2,3-dihydroindole-6-sulfonamide?
The canonical SMILES for 5-bromo-1-(cyclopropanecarbonyl)-N-(2,5-diethoxyphenyl)-2,3-dihydroindole-6-sulfonamide is CCOc1ccc(OCC)c(NS(=O)(=O)c2cc3c(cc2Br)CCN3C(=O)C2CC2)c1.
What is the InChIKey of 5-bromo-1-(cyclopropanecarbonyl)-N-(2,5-diethoxyphenyl)-2,3-dihydroindole-6-sulfonamide?
The InChIKey is KXNVSABTRUZBIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25BrN2O5S/c1-3-29-16-7-8-20(30-4-2)18(12-16)24-31(27,28)21-13-19-15(11-17(21)23)9-10-25(19)22(26)14-5-6-14/h7-8,11-14,24H,3-6,9-10H2,1-2H3.
What are the key properties of 5-bromo-1-(cyclopropanecarbonyl)-N-(2,5-diethoxyphenyl)-2,3-dihydroindole-6-sulfonamide?
5-bromo-1-(cyclopropanecarbonyl)-N-(2,5-diethoxyphenyl)-2,3-dihydroindole-6-sulfonamide has a molecular weight of 509.42 g/mol, XLogP of 4.35, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-1-(cyclopropanecarbonyl)-N-(2,5-diethoxyphenyl)-2,3-dihydroindole-6-sulfonamide is sourced from PubChem (CID 46505036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).