3-[[5-bromo-1-(cyclopropanecarbonyl)-2,3-dihydroindol-7-yl]sulfonyl]-N-(2,4-dimethoxyphenyl)-N-methylpropanamide

C24H27BrN2O6S — CID 4175791

IUPAC3-[[5-bromo-1-(cyclopropanecarbonyl)-2,3-dihydroindol-7-yl]sulfonyl]-N-(2,4-dimethoxyphenyl)-N-methylpropanamide
SMILESCOc1ccc(N(C)C(=O)CCS(=O)(=O)c2cc(Br)cc3c2N(C(=O)C2CC2)CC3)c(OC)c1
InChIInChI=1S/C24H27BrN2O6S/c1-26(19-7-6-18(32-2)14-20(19)33-3)22(28)9-11-34(30,31)21-13-17(25)12-16-8-10-27(23(16)21)24(29)15-4-5-15/h6-7,12-15H,4-5,8-11H2,1-3H3
InChIKeyXELBDWBJCHYDJK-UHFFFAOYSA-N
MW551.46 g/mol
LogP3.59
Rot. Bonds8

About 3-[[5-bromo-1-(cyclopropanecarbonyl)-2,3-dihydroindol-7-yl]sulfonyl]-N-(2,4-dimethoxyphenyl)-N-methylpropanamide

3-[[5-bromo-1-(cyclopropanecarbonyl)-2,3-dihydroindol-7-yl]sulfonyl]-N-(2,4-dimethoxyphenyl)-N-methylpropanamide (PubChem CID 4175791) has the molecular formula C24H27BrN2O6S and a molecular weight of 551.46 g/mol. Its IUPAC name is 3-[[5-bromo-1-(cyclopropanecarbonyl)-2,3-dihydroindol-7-yl]sulfonyl]-N-(2,4-dimethoxyphenyl)-N-methylpropanamide.

Molecular Properties

Compound Name3-[[5-bromo-1-(cyclopropanecarbonyl)-2,3-dihydroindol-7-yl]sulfonyl]-N-(2,4-dimethoxyphenyl)-N-methylpropanamide
PubChem CID4175791
Molecular FormulaC24H27BrN2O6S
Molecular Weight551.46 g/mol
Exact Mass550.08
IUPAC Name3-[[5-bromo-1-(cyclopropanecarbonyl)-2,3-dihydroindol-7-yl]sulfonyl]-N-(2,4-dimethoxyphenyl)-N-methylpropanamide
SMILESCOc1ccc(N(C)C(=O)CCS(=O)(=O)c2cc(Br)cc3c2N(C(=O)C2CC2)CC3)c(OC)c1
InChIInChI=1S/C24H27BrN2O6S/c1-26(19-7-6-18(32-2)14-20(19)33-3)22(28)9-11-34(30,31)21-13-17(25)12-16-8-10-27(23(16)21)24(29)15-4-5-15/h6-7,12-15H,4-5,8-11H2,1-3H3
InChIKeyXELBDWBJCHYDJK-UHFFFAOYSA-N
XLogP3.59
TPSA93.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.46
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-[[5-bromo-1-(cyclopropanecarbonyl)-2,3-dihydroindol-7-yl]sulfonyl]-1-[4-(4-methoxyphenyl)piperazin-1-yl]propan-1-one
CID 15989963
3-[(1-acetyl-5-bromo-2,3-dihydroindol-7-yl)sulfonyl]-N-(4-methoxyphenyl)propanamide
CID 15993238
5-bromo-1-(cyclopropanecarbonyl)-N-(2,4-dimethoxyphenyl)-N-methyl-2,3-dihydroindole-6-sulfonamide
CID 46505085
5-bromo-1-(cyclopropanecarbonyl)-N,N-dipropyl-2,3-dihydroindole-7-sulfonamide
CID 4176326
5-bromo-1-(cyclopropanecarbonyl)-N,N-diethyl-2,3-dihydroindole-7-sulfonamide
CID 4571342
3-[[5-bromo-1-(cyclopropanecarbonyl)-2,3-dihydroindol-7-yl]sulfonyl]-1-[4-(4-fluorophenyl)piperazin-1-yl]propan-1-one
CID 4228663
3-[(1-acetyl-5-bromo-2,3-dihydroindol-7-yl)sulfonyl]-N,N-diethylpropanamide
CID 4247906
3-[[5-bromo-1-(cyclopropanecarbonyl)-2,3-dihydroindol-7-yl]sulfonyl]-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]propanamide
CID 98197500
1-[(5-bromo-1-propanoyl-2,3-dihydroindol-7-yl)sulfonyl]-N-(2,4-dimethoxyphenyl)piperidine-3-carboxamide
CID 15989418
3-[[5-bromo-1-(cyclopropanecarbonyl)-2,3-dihydroindol-7-yl]sulfonyl]-N-[2-(cyclohexen-1-yl)ethyl]propanamide
CID 4141037
5-bromo-1-(cyclopropanecarbonyl)-N-[(4-methylphenyl)methyl]-2,3-dihydroindole-7-sulfonamide
CID 15987799
1-[(5-bromo-1-propanoyl-2,3-dihydroindol-7-yl)sulfonyl]-N-(4-methoxyphenyl)piperidine-4-carboxamide
CID 4274945

Frequently Asked Questions

What is the IUPAC name of 3-[[5-bromo-1-(cyclopropanecarbonyl)-2,3-dihydroindol-7-yl]sulfonyl]-N-(2,4-dimethoxyphenyl)-N-methylpropanamide?
The IUPAC name of 3-[[5-bromo-1-(cyclopropanecarbonyl)-2,3-dihydroindol-7-yl]sulfonyl]-N-(2,4-dimethoxyphenyl)-N-methylpropanamide (CID 4175791) is 3-[[5-bromo-1-(cyclopropanecarbonyl)-2,3-dihydroindol-7-yl]sulfonyl]-N-(2,4-dimethoxyphenyl)-N-methylpropanamide.
What is the SMILES notation for 3-[[5-bromo-1-(cyclopropanecarbonyl)-2,3-dihydroindol-7-yl]sulfonyl]-N-(2,4-dimethoxyphenyl)-N-methylpropanamide?
The canonical SMILES for 3-[[5-bromo-1-(cyclopropanecarbonyl)-2,3-dihydroindol-7-yl]sulfonyl]-N-(2,4-dimethoxyphenyl)-N-methylpropanamide is COc1ccc(N(C)C(=O)CCS(=O)(=O)c2cc(Br)cc3c2N(C(=O)C2CC2)CC3)c(OC)c1.
What is the InChIKey of 3-[[5-bromo-1-(cyclopropanecarbonyl)-2,3-dihydroindol-7-yl]sulfonyl]-N-(2,4-dimethoxyphenyl)-N-methylpropanamide?
The InChIKey is XELBDWBJCHYDJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27BrN2O6S/c1-26(19-7-6-18(32-2)14-20(19)33-3)22(28)9-11-34(30,31)21-13-17(25)12-16-8-10-27(23(16)21)24(29)15-4-5-15/h6-7,12-15H,4-5,8-11H2,1-3H3.
What are the key properties of 3-[[5-bromo-1-(cyclopropanecarbonyl)-2,3-dihydroindol-7-yl]sulfonyl]-N-(2,4-dimethoxyphenyl)-N-methylpropanamide?
3-[[5-bromo-1-(cyclopropanecarbonyl)-2,3-dihydroindol-7-yl]sulfonyl]-N-(2,4-dimethoxyphenyl)-N-methylpropanamide has a molecular weight of 551.46 g/mol, XLogP of 3.59, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-bromo-1-(cyclopropanecarbonyl)-2,3-dihydroindol-7-yl]sulfonyl]-N-(2,4-dimethoxyphenyl)-N-methylpropanamide is sourced from PubChem (CID 4175791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).