(2R)-1-acetyl-N-[[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methyl]-2-methyl-2,3-dihydroindole-5-sulfonamide

C25H29N3O4S — CID 92750568

IUPAC(2R)-1-acetyl-N-[[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methyl]-2-methyl-2,3-dihydroindole-5-sulfonamide
SMILESCOc1ccc(-n2c(C)cc(CNS(=O)(=O)c3ccc4c(c3)C[C@@H](C)N4C(C)=O)c2C)cc1
InChIInChI=1S/C25H29N3O4S/c1-16-13-21(18(3)27(16)22-6-8-23(32-5)9-7-22)15-26-33(30,31)24-10-11-25-20(14-24)12-17(2)28(25)19(4)29/h6-11,13-14,17,26H,12,15H2,1-5H3/t17-/m1/s1
InChIKeyTYEBZYZZBQNJTC-QGZVFWFLSA-N
MW467.59 g/mol
LogP3.88
Rot. Bonds6

About (2R)-1-acetyl-N-[[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methyl]-2-methyl-2,3-dihydroindole-5-sulfonamide

(2R)-1-acetyl-N-[[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methyl]-2-methyl-2,3-dihydroindole-5-sulfonamide (PubChem CID 92750568) has the molecular formula C25H29N3O4S and a molecular weight of 467.59 g/mol. Its IUPAC name is (2R)-1-acetyl-N-[[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methyl]-2-methyl-2,3-dihydroindole-5-sulfonamide.

Molecular Properties

Compound Name(2R)-1-acetyl-N-[[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methyl]-2-methyl-2,3-dihydroindole-5-sulfonamide
PubChem CID92750568
Molecular FormulaC25H29N3O4S
Molecular Weight467.59 g/mol
Exact Mass467.19
IUPAC Name(2R)-1-acetyl-N-[[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methyl]-2-methyl-2,3-dihydroindole-5-sulfonamide
SMILESCOc1ccc(-n2c(C)cc(CNS(=O)(=O)c3ccc4c(c3)C[C@@H](C)N4C(C)=O)c2C)cc1
InChIInChI=1S/C25H29N3O4S/c1-16-13-21(18(3)27(16)22-6-8-23(32-5)9-7-22)15-26-33(30,31)24-10-11-25-20(14-24)12-17(2)28(25)19(4)29/h6-11,13-14,17,26H,12,15H2,1-5H3/t17-/m1/s1
InChIKeyTYEBZYZZBQNJTC-QGZVFWFLSA-N
XLogP3.88
TPSA80.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.59
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}

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Related Compounds

1-acetyl-N-[[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methyl]-2-methyl-2,3-dihydroindole-5-sulfonamide
CID 20963981
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CID 41098800
1-acetyl-N-[2-[4-(4-methoxyphenyl)-6-oxopyrimidin-1-yl]ethyl]-2-methyl-2,3-dihydroindole-5-sulfonamide
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CID 97024862
1-acetyl-N-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methyl-2,3-dihydroindole-5-sulfonamide
CID 55508575
1-acetyl-2-methyl-N-[4-(propylsulfamoyl)phenyl]-2,3-dihydroindole-5-sulfonamide
CID 43053461
1-acetyl-2-methyl-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)-2,3-dihydroindole-5-sulfonamide;hydrochloride
CID 120721574
1-acetyl-2-methyl-N-(2-phenylethyl)-2,3-dihydroindole-5-sulfonamide
CID 15991770
1-acetyl-N-[2-(diethylamino)-2-(3-methoxyphenyl)ethyl]-2-methyl-2,3-dihydroindole-5-sulfonamide
CID 55508412
1-acetyl-2-methyl-N-(pyrrolidin-2-ylmethyl)-2,3-dihydroindole-5-sulfonamide
CID 119974443
4-[[[(2S)-1-acetyl-2-methyl-2,3-dihydroindol-5-yl]sulfonylamino]methyl]cyclohexane-1-carboxylic acid
CID 92863752
1-acetyl-2-methyl-N-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]-2,3-dihydroindole-5-sulfonamide
CID 53086202

Frequently Asked Questions

What is the IUPAC name of (2R)-1-acetyl-N-[[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methyl]-2-methyl-2,3-dihydroindole-5-sulfonamide?
The IUPAC name of (2R)-1-acetyl-N-[[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methyl]-2-methyl-2,3-dihydroindole-5-sulfonamide (CID 92750568) is (2R)-1-acetyl-N-[[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methyl]-2-methyl-2,3-dihydroindole-5-sulfonamide.
What is the SMILES notation for (2R)-1-acetyl-N-[[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methyl]-2-methyl-2,3-dihydroindole-5-sulfonamide?
The canonical SMILES for (2R)-1-acetyl-N-[[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methyl]-2-methyl-2,3-dihydroindole-5-sulfonamide is COc1ccc(-n2c(C)cc(CNS(=O)(=O)c3ccc4c(c3)C[C@@H](C)N4C(C)=O)c2C)cc1.
What is the InChIKey of (2R)-1-acetyl-N-[[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methyl]-2-methyl-2,3-dihydroindole-5-sulfonamide?
The InChIKey is TYEBZYZZBQNJTC-QGZVFWFLSA-N. The full InChI is InChI=1S/C25H29N3O4S/c1-16-13-21(18(3)27(16)22-6-8-23(32-5)9-7-22)15-26-33(30,31)24-10-11-25-20(14-24)12-17(2)28(25)19(4)29/h6-11,13-14,17,26H,12,15H2,1-5H3/t17-/m1/s1.
What are the key properties of (2R)-1-acetyl-N-[[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methyl]-2-methyl-2,3-dihydroindole-5-sulfonamide?
(2R)-1-acetyl-N-[[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methyl]-2-methyl-2,3-dihydroindole-5-sulfonamide has a molecular weight of 467.59 g/mol, XLogP of 3.88, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-acetyl-N-[[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methyl]-2-methyl-2,3-dihydroindole-5-sulfonamide is sourced from PubChem (CID 92750568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).