1-acetyl-5-bromo-N-[(4-methoxyphenyl)methyl]-2-methyl-2,3-dihydroindole-7-sulfonamide

C19H21BrN2O4S — CID 15987830

IUPAC1-acetyl-5-bromo-N-[(4-methoxyphenyl)methyl]-2-methyl-2,3-dihydroindole-7-sulfonamide
SMILESCOc1ccc(CNS(=O)(=O)c2cc(Br)cc3c2N(C(C)=O)C(C)C3)cc1
InChIInChI=1S/C19H21BrN2O4S/c1-12-8-15-9-16(20)10-18(19(15)22(12)13(2)23)27(24,25)21-11-14-4-6-17(26-3)7-5-14/h4-7,9-10,12,21H,8,11H2,1-3H3
InChIKeyMHEWUFGJRHCUIY-UHFFFAOYSA-N
MW453.36 g/mol
LogP3.23
Rot. Bonds5

About 1-acetyl-5-bromo-N-[(4-methoxyphenyl)methyl]-2-methyl-2,3-dihydroindole-7-sulfonamide

1-acetyl-5-bromo-N-[(4-methoxyphenyl)methyl]-2-methyl-2,3-dihydroindole-7-sulfonamide (PubChem CID 15987830) has the molecular formula C19H21BrN2O4S and a molecular weight of 453.36 g/mol. Its IUPAC name is 1-acetyl-5-bromo-N-[(4-methoxyphenyl)methyl]-2-methyl-2,3-dihydroindole-7-sulfonamide.

Molecular Properties

Compound Name1-acetyl-5-bromo-N-[(4-methoxyphenyl)methyl]-2-methyl-2,3-dihydroindole-7-sulfonamide
PubChem CID15987830
Molecular FormulaC19H21BrN2O4S
Molecular Weight453.36 g/mol
Exact Mass452.04
IUPAC Name1-acetyl-5-bromo-N-[(4-methoxyphenyl)methyl]-2-methyl-2,3-dihydroindole-7-sulfonamide
SMILESCOc1ccc(CNS(=O)(=O)c2cc(Br)cc3c2N(C(C)=O)C(C)C3)cc1
InChIInChI=1S/C19H21BrN2O4S/c1-12-8-15-9-16(20)10-18(19(15)22(12)13(2)23)27(24,25)21-11-14-4-6-17(26-3)7-5-14/h4-7,9-10,12,21H,8,11H2,1-3H3
InChIKeyMHEWUFGJRHCUIY-UHFFFAOYSA-N
XLogP3.23
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.36
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(1-acetyl-5-bromo-2-methyl-2,3-dihydroindol-7-yl)sulfonyl]-N-[(4-methoxyphenyl)methyl]propanamide
CID 15989957
1-acetyl-5-bromo-2-methyl-N-(pyridin-3-ylmethyl)-2,3-dihydroindole-7-sulfonamide
CID 3239864
1-acetyl-5-bromo-N-(3-methoxyphenyl)-2-methyl-2,3-dihydroindole-7-sulfonamide
CID 15991662
1-acetyl-5-bromo-N-(4-chlorophenyl)-2-methyl-2,3-dihydroindole-7-sulfonamide
CID 3491525
1-acetyl-5-bromo-2-methyl-N,N-dipropyl-2,3-dihydroindole-7-sulfonamide
CID 4589801
1-acetyl-5-bromo-N-[4-chloro-3-(trifluoromethyl)phenyl]-2-methyl-2,3-dihydroindole-7-sulfonamide
CID 15991661
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-ethyl-2-methyl-N-phenyl-2,3-dihydroindole-7-sulfonamide
CID 15994157
N-[[(2R)-1-(4-methoxybenzoyl)-2-methyl-2,3-dihydroindol-6-yl]methyl]-2,4-dimethylbenzenesulfonamide
CID 95082891
2-fluoro-N-[[1-(4-methoxybenzoyl)-2-methyl-2,3-dihydroindol-6-yl]methyl]benzenesulfonamide
CID 53102713
1-[5-bromo-2-methyl-7-(2-methylpiperidin-1-yl)sulfonyl-2,3-dihydroindol-1-yl]ethanone
CID 4136249
N-[[(2S)-1-benzoyl-2-methyl-2,3-dihydroindol-6-yl]methyl]-2,5-dimethoxybenzenesulfonamide
CID 95082978

Frequently Asked Questions

What is the IUPAC name of 1-acetyl-5-bromo-N-[(4-methoxyphenyl)methyl]-2-methyl-2,3-dihydroindole-7-sulfonamide?
The IUPAC name of 1-acetyl-5-bromo-N-[(4-methoxyphenyl)methyl]-2-methyl-2,3-dihydroindole-7-sulfonamide (CID 15987830) is 1-acetyl-5-bromo-N-[(4-methoxyphenyl)methyl]-2-methyl-2,3-dihydroindole-7-sulfonamide.
What is the SMILES notation for 1-acetyl-5-bromo-N-[(4-methoxyphenyl)methyl]-2-methyl-2,3-dihydroindole-7-sulfonamide?
The canonical SMILES for 1-acetyl-5-bromo-N-[(4-methoxyphenyl)methyl]-2-methyl-2,3-dihydroindole-7-sulfonamide is COc1ccc(CNS(=O)(=O)c2cc(Br)cc3c2N(C(C)=O)C(C)C3)cc1.
What is the InChIKey of 1-acetyl-5-bromo-N-[(4-methoxyphenyl)methyl]-2-methyl-2,3-dihydroindole-7-sulfonamide?
The InChIKey is MHEWUFGJRHCUIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21BrN2O4S/c1-12-8-15-9-16(20)10-18(19(15)22(12)13(2)23)27(24,25)21-11-14-4-6-17(26-3)7-5-14/h4-7,9-10,12,21H,8,11H2,1-3H3.
What are the key properties of 1-acetyl-5-bromo-N-[(4-methoxyphenyl)methyl]-2-methyl-2,3-dihydroindole-7-sulfonamide?
1-acetyl-5-bromo-N-[(4-methoxyphenyl)methyl]-2-methyl-2,3-dihydroindole-7-sulfonamide has a molecular weight of 453.36 g/mol, XLogP of 3.23, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-acetyl-5-bromo-N-[(4-methoxyphenyl)methyl]-2-methyl-2,3-dihydroindole-7-sulfonamide is sourced from PubChem (CID 15987830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).