3-[(1-acetyl-5-bromo-2-methyl-2,3-dihydroindol-7-yl)sulfonyl]-N-[(4-methoxyphenyl)methyl]propanamide

C22H25BrN2O5S — CID 15989957

IUPAC3-[(1-acetyl-5-bromo-2-methyl-2,3-dihydroindol-7-yl)sulfonyl]-N-[(4-methoxyphenyl)methyl]propanamide
SMILESCOc1ccc(CNC(=O)CCS(=O)(=O)c2cc(Br)cc3c2N(C(C)=O)C(C)C3)cc1
InChIInChI=1S/C22H25BrN2O5S/c1-14-10-17-11-18(23)12-20(22(17)25(14)15(2)26)31(28,29)9-8-21(27)24-13-16-4-6-19(30-3)7-5-16/h4-7,11-12,14H,8-10,13H2,1-3H3,(H,24,27)
InChIKeyGUSDTEPPUGNVHT-UHFFFAOYSA-N
MW509.42 g/mol
LogP3.24
Rot. Bonds7

About 3-[(1-acetyl-5-bromo-2-methyl-2,3-dihydroindol-7-yl)sulfonyl]-N-[(4-methoxyphenyl)methyl]propanamide

3-[(1-acetyl-5-bromo-2-methyl-2,3-dihydroindol-7-yl)sulfonyl]-N-[(4-methoxyphenyl)methyl]propanamide (PubChem CID 15989957) has the molecular formula C22H25BrN2O5S and a molecular weight of 509.42 g/mol. Its IUPAC name is 3-[(1-acetyl-5-bromo-2-methyl-2,3-dihydroindol-7-yl)sulfonyl]-N-[(4-methoxyphenyl)methyl]propanamide.

Molecular Properties

Compound Name3-[(1-acetyl-5-bromo-2-methyl-2,3-dihydroindol-7-yl)sulfonyl]-N-[(4-methoxyphenyl)methyl]propanamide
PubChem CID15989957
Molecular FormulaC22H25BrN2O5S
Molecular Weight509.42 g/mol
Exact Mass508.07
IUPAC Name3-[(1-acetyl-5-bromo-2-methyl-2,3-dihydroindol-7-yl)sulfonyl]-N-[(4-methoxyphenyl)methyl]propanamide
SMILESCOc1ccc(CNC(=O)CCS(=O)(=O)c2cc(Br)cc3c2N(C(C)=O)C(C)C3)cc1
InChIInChI=1S/C22H25BrN2O5S/c1-14-10-17-11-18(23)12-20(22(17)25(14)15(2)26)31(28,29)9-8-21(27)24-13-16-4-6-19(30-3)7-5-16/h4-7,11-12,14H,8-10,13H2,1-3H3,(H,24,27)
InChIKeyGUSDTEPPUGNVHT-UHFFFAOYSA-N
XLogP3.24
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.42
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-acetyl-5-bromo-N-[(4-methoxyphenyl)methyl]-2-methyl-2,3-dihydroindole-7-sulfonamide
CID 15987830
3-[[(2R)-1-acetyl-5-bromo-2-methyl-2,3-dihydroindol-7-yl]sulfonyl]-N-(4-bromophenyl)propanamide
CID 98196599
1-acetyl-5-bromo-N-(3-methoxyphenyl)-2-methyl-2,3-dihydroindole-7-sulfonamide
CID 15991662
3-[(1-acetyl-5-bromo-2,3-dihydroindol-7-yl)sulfonyl]-N-(4-methoxyphenyl)propanamide
CID 15993238
1-acetyl-5-bromo-2-methyl-N-(pyridin-3-ylmethyl)-2,3-dihydroindole-7-sulfonamide
CID 3239864
3-(4-tert-butylphenyl)sulfonyl-N-[(4-methoxyphenyl)methyl]propanamide
CID 110410220
1-acetyl-5-bromo-N-(4-chlorophenyl)-2-methyl-2,3-dihydroindole-7-sulfonamide
CID 3491525
3-[(1-acetyl-2-methyl-2,3-dihydroindol-5-yl)sulfonyl]-N-(2,5-dimethoxyphenyl)propanamide
CID 20853305
3-(2,3-dihydroindol-1-ylsulfonyl)-N-[(4-methoxyphenyl)methyl]propanamide
CID 110343053
N-[[(2S)-1-benzoyl-2-methyl-2,3-dihydroindol-6-yl]methyl]-3-(4-methoxyphenyl)propanamide
CID 95081569
N-[(4-methoxyphenyl)methyl]-4-oxopentanamide
CID 60636923
N-[[(2R)-1-(4-methoxybenzoyl)-2-methyl-2,3-dihydroindol-6-yl]methyl]-3-phenylpropanamide
CID 95081696

Frequently Asked Questions

What is the IUPAC name of 3-[(1-acetyl-5-bromo-2-methyl-2,3-dihydroindol-7-yl)sulfonyl]-N-[(4-methoxyphenyl)methyl]propanamide?
The IUPAC name of 3-[(1-acetyl-5-bromo-2-methyl-2,3-dihydroindol-7-yl)sulfonyl]-N-[(4-methoxyphenyl)methyl]propanamide (CID 15989957) is 3-[(1-acetyl-5-bromo-2-methyl-2,3-dihydroindol-7-yl)sulfonyl]-N-[(4-methoxyphenyl)methyl]propanamide.
What is the SMILES notation for 3-[(1-acetyl-5-bromo-2-methyl-2,3-dihydroindol-7-yl)sulfonyl]-N-[(4-methoxyphenyl)methyl]propanamide?
The canonical SMILES for 3-[(1-acetyl-5-bromo-2-methyl-2,3-dihydroindol-7-yl)sulfonyl]-N-[(4-methoxyphenyl)methyl]propanamide is COc1ccc(CNC(=O)CCS(=O)(=O)c2cc(Br)cc3c2N(C(C)=O)C(C)C3)cc1.
What is the InChIKey of 3-[(1-acetyl-5-bromo-2-methyl-2,3-dihydroindol-7-yl)sulfonyl]-N-[(4-methoxyphenyl)methyl]propanamide?
The InChIKey is GUSDTEPPUGNVHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25BrN2O5S/c1-14-10-17-11-18(23)12-20(22(17)25(14)15(2)26)31(28,29)9-8-21(27)24-13-16-4-6-19(30-3)7-5-16/h4-7,11-12,14H,8-10,13H2,1-3H3,(H,24,27).
What are the key properties of 3-[(1-acetyl-5-bromo-2-methyl-2,3-dihydroindol-7-yl)sulfonyl]-N-[(4-methoxyphenyl)methyl]propanamide?
3-[(1-acetyl-5-bromo-2-methyl-2,3-dihydroindol-7-yl)sulfonyl]-N-[(4-methoxyphenyl)methyl]propanamide has a molecular weight of 509.42 g/mol, XLogP of 3.24, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1-acetyl-5-bromo-2-methyl-2,3-dihydroindol-7-yl)sulfonyl]-N-[(4-methoxyphenyl)methyl]propanamide is sourced from PubChem (CID 15989957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).