3-[[(2R)-5-bromo-2-methyl-2,3-dihydroindol-1-yl]sulfonyl]-N-ethyl-4-methoxybenzamide

C19H21BrN2O4S — CID 125047709

IUPAC3-[[(2R)-5-bromo-2-methyl-2,3-dihydroindol-1-yl]sulfonyl]-N-ethyl-4-methoxybenzamide
SMILESCCNC(=O)c1ccc(OC)c(S(=O)(=O)N2c3ccc(Br)cc3C[C@H]2C)c1
InChIInChI=1S/C19H21BrN2O4S/c1-4-21-19(23)13-5-8-17(26-3)18(11-13)27(24,25)22-12(2)9-14-10-15(20)6-7-16(14)22/h5-8,10-12H,4,9H2,1-3H3,(H,21,23)/t12-/m1/s1
InChIKeyCAEMVZPWHSNZAX-GFCCVEGCSA-N
MW453.36 g/mol
LogP3.35
Rot. Bonds5

About 3-[[(2R)-5-bromo-2-methyl-2,3-dihydroindol-1-yl]sulfonyl]-N-ethyl-4-methoxybenzamide

3-[[(2R)-5-bromo-2-methyl-2,3-dihydroindol-1-yl]sulfonyl]-N-ethyl-4-methoxybenzamide (PubChem CID 125047709) has the molecular formula C19H21BrN2O4S and a molecular weight of 453.36 g/mol. Its IUPAC name is 3-[[(2R)-5-bromo-2-methyl-2,3-dihydroindol-1-yl]sulfonyl]-N-ethyl-4-methoxybenzamide.

Molecular Properties

Compound Name3-[[(2R)-5-bromo-2-methyl-2,3-dihydroindol-1-yl]sulfonyl]-N-ethyl-4-methoxybenzamide
PubChem CID125047709
Molecular FormulaC19H21BrN2O4S
Molecular Weight453.36 g/mol
Exact Mass452.04
IUPAC Name3-[[(2R)-5-bromo-2-methyl-2,3-dihydroindol-1-yl]sulfonyl]-N-ethyl-4-methoxybenzamide
SMILESCCNC(=O)c1ccc(OC)c(S(=O)(=O)N2c3ccc(Br)cc3C[C@H]2C)c1
InChIInChI=1S/C19H21BrN2O4S/c1-4-21-19(23)13-5-8-17(26-3)18(11-13)27(24,25)22-12(2)9-14-10-15(20)6-7-16(14)22/h5-8,10-12H,4,9H2,1-3H3,(H,21,23)/t12-/m1/s1
InChIKeyCAEMVZPWHSNZAX-GFCCVEGCSA-N
XLogP3.35
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 ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-N-ethyl-1-(4-fluorophenyl)sulfonyl-2-methyl-2,3-dihydroindole-5-carboxamide
CID 92671089
(2S)-N-ethyl-1-(4-fluorophenyl)sulfonyl-2-methyl-2,3-dihydroindole-5-carboxamide
CID 92671088
[3-(azepan-1-ylsulfonyl)-4-methoxyphenyl]-(5-bromo-2-methyl-2,3-dihydroindol-1-yl)methanone
CID 133239422
N-ethyl-2-methoxy-5-[(2-methyl-2,3-dihydroindol-1-yl)sulfonyl]benzamide
CID 132656235
(2R)-N-(2-methoxyethyl)-2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxamide
CID 41452572
5-bromo-1-(4-methoxyphenyl)sulfonyl-2-methyl-2,3-dihydroindole
CID 133239527
methyl 5-bromo-2-[(2-methyl-5-sulfamoyl-2,3-dihydroindol-1-yl)sulfonyl]benzoate
CID 24563307
(2R)-1-(5-ethyl-2-methoxyphenyl)sulfonyl-2-methyl-2,3-dihydroindole
CID 9267432
N-[(2-methoxynaphthalen-1-yl)methyl]-2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxamide
CID 55567472
(2S)-N-(3-methoxypropyl)-2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxamide
CID 41452577
3-bromo-N-ethyl-4-methoxybenzamide
CID 51200283
(2R)-N-(3-bromophenyl)-1-ethylsulfonyl-2-methyl-2,3-dihydroindole-5-carboxamide
CID 92670961

Frequently Asked Questions

What is the IUPAC name of 3-[[(2R)-5-bromo-2-methyl-2,3-dihydroindol-1-yl]sulfonyl]-N-ethyl-4-methoxybenzamide?
The IUPAC name of 3-[[(2R)-5-bromo-2-methyl-2,3-dihydroindol-1-yl]sulfonyl]-N-ethyl-4-methoxybenzamide (CID 125047709) is 3-[[(2R)-5-bromo-2-methyl-2,3-dihydroindol-1-yl]sulfonyl]-N-ethyl-4-methoxybenzamide.
What is the SMILES notation for 3-[[(2R)-5-bromo-2-methyl-2,3-dihydroindol-1-yl]sulfonyl]-N-ethyl-4-methoxybenzamide?
The canonical SMILES for 3-[[(2R)-5-bromo-2-methyl-2,3-dihydroindol-1-yl]sulfonyl]-N-ethyl-4-methoxybenzamide is CCNC(=O)c1ccc(OC)c(S(=O)(=O)N2c3ccc(Br)cc3C[C@H]2C)c1.
What is the InChIKey of 3-[[(2R)-5-bromo-2-methyl-2,3-dihydroindol-1-yl]sulfonyl]-N-ethyl-4-methoxybenzamide?
The InChIKey is CAEMVZPWHSNZAX-GFCCVEGCSA-N. The full InChI is InChI=1S/C19H21BrN2O4S/c1-4-21-19(23)13-5-8-17(26-3)18(11-13)27(24,25)22-12(2)9-14-10-15(20)6-7-16(14)22/h5-8,10-12H,4,9H2,1-3H3,(H,21,23)/t12-/m1/s1.
What are the key properties of 3-[[(2R)-5-bromo-2-methyl-2,3-dihydroindol-1-yl]sulfonyl]-N-ethyl-4-methoxybenzamide?
3-[[(2R)-5-bromo-2-methyl-2,3-dihydroindol-1-yl]sulfonyl]-N-ethyl-4-methoxybenzamide has a molecular weight of 453.36 g/mol, XLogP of 3.35, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2R)-5-bromo-2-methyl-2,3-dihydroindol-1-yl]sulfonyl]-N-ethyl-4-methoxybenzamide is sourced from PubChem (CID 125047709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).