1-acetyl-N-[(3-fluorophenyl)methyl]-5-pyrrolidin-1-ylsulfonyl-2,3-dihydroindole-2-carboxamide

C22H24FN3O4S — CID 20956504

IUPAC1-acetyl-N-[(3-fluorophenyl)methyl]-5-pyrrolidin-1-ylsulfonyl-2,3-dihydroindole-2-carboxamide
SMILESCC(=O)N1c2ccc(S(=O)(=O)N3CCCC3)cc2CC1C(=O)NCc1cccc(F)c1
InChIInChI=1S/C22H24FN3O4S/c1-15(27)26-20-8-7-19(31(29,30)25-9-2-3-10-25)12-17(20)13-21(26)22(28)24-14-16-5-4-6-18(23)11-16/h4-8,11-12,21H,2-3,9-10,13-14H2,1H3,(H,24,28)
InChIKeyXTAPWJDFDZNNBT-UHFFFAOYSA-N
MW445.52 g/mol
LogP2.20
Rot. Bonds5

About 1-acetyl-N-[(3-fluorophenyl)methyl]-5-pyrrolidin-1-ylsulfonyl-2,3-dihydroindole-2-carboxamide

1-acetyl-N-[(3-fluorophenyl)methyl]-5-pyrrolidin-1-ylsulfonyl-2,3-dihydroindole-2-carboxamide (PubChem CID 20956504) has the molecular formula C22H24FN3O4S and a molecular weight of 445.52 g/mol. Its IUPAC name is 1-acetyl-N-[(3-fluorophenyl)methyl]-5-pyrrolidin-1-ylsulfonyl-2,3-dihydroindole-2-carboxamide.

Molecular Properties

Compound Name1-acetyl-N-[(3-fluorophenyl)methyl]-5-pyrrolidin-1-ylsulfonyl-2,3-dihydroindole-2-carboxamide
PubChem CID20956504
Molecular FormulaC22H24FN3O4S
Molecular Weight445.52 g/mol
Exact Mass445.15
IUPAC Name1-acetyl-N-[(3-fluorophenyl)methyl]-5-pyrrolidin-1-ylsulfonyl-2,3-dihydroindole-2-carboxamide
SMILESCC(=O)N1c2ccc(S(=O)(=O)N3CCCC3)cc2CC1C(=O)NCc1cccc(F)c1
InChIInChI=1S/C22H24FN3O4S/c1-15(27)26-20-8-7-19(31(29,30)25-9-2-3-10-25)12-17(20)13-21(26)22(28)24-14-16-5-4-6-18(23)11-16/h4-8,11-12,21H,2-3,9-10,13-14H2,1H3,(H,24,28)
InChIKeyXTAPWJDFDZNNBT-UHFFFAOYSA-N
XLogP2.20
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.52
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-acetyl-N-[(3-chlorophenyl)methyl]-5-pyrrolidin-1-ylsulfonyl-2,3-dihydroindole-2-carboxamide
CID 20956401
1-acetyl-5-(azepan-1-ylsulfonyl)-N-(pyridin-3-ylmethyl)-2,3-dihydroindole-2-carboxamide
CID 20956780
(2S)-1-acetyl-N-[2-[benzyl(methyl)amino]ethyl]-5-pyrrolidin-1-ylsulfonyl-2,3-dihydroindole-2-carboxamide
CID 92710486
1-acetyl-N-[(2-methoxyphenyl)methyl]-5-piperidin-1-ylsulfonyl-2,3-dihydroindole-2-carboxamide
CID 20956571
(2S)-1-acetyl-N-[2-(azepan-1-yl)ethyl]-5-piperidin-1-ylsulfonyl-2,3-dihydroindole-2-carboxamide
CID 92710579
1-acetyl-N-[(5-methylfuran-2-yl)methyl]-5-piperidin-1-ylsulfonyl-2,3-dihydroindole-2-carboxamide
CID 20956585
1-acetyl-N-propan-2-yl-5-pyrrolidin-1-ylsulfonyl-2,3-dihydroindole-2-carboxamide
CID 20956438
1-acetyl-5-pyrrolidin-1-ylsulfonyl-2,3-dihydroindole-2-carboxylic acid
CID 20888370
1-acetyl-N-(2-fluorophenyl)-5-piperidin-1-ylsulfonyl-2,3-dihydroindole-2-carboxamide
CID 20956540
1-[(1-acetyl-2-methyl-2,3-dihydroindol-5-yl)sulfonyl]-N-[(4-fluorophenyl)methyl]piperidine-4-carboxamide
CID 20901921
(2R)-N-(4-acetamidophenyl)-1-acetyl-5-pyrrolidin-1-ylsulfonyl-2,3-dihydroindole-2-carboxamide
CID 92710467
1-acetyl-N-(2-morpholin-4-ylethyl)-5-pyrrolidin-1-ylsulfonyl-2,3-dihydroindole-2-carboxamide
CID 20956465

Frequently Asked Questions

What is the IUPAC name of 1-acetyl-N-[(3-fluorophenyl)methyl]-5-pyrrolidin-1-ylsulfonyl-2,3-dihydroindole-2-carboxamide?
The IUPAC name of 1-acetyl-N-[(3-fluorophenyl)methyl]-5-pyrrolidin-1-ylsulfonyl-2,3-dihydroindole-2-carboxamide (CID 20956504) is 1-acetyl-N-[(3-fluorophenyl)methyl]-5-pyrrolidin-1-ylsulfonyl-2,3-dihydroindole-2-carboxamide.
What is the SMILES notation for 1-acetyl-N-[(3-fluorophenyl)methyl]-5-pyrrolidin-1-ylsulfonyl-2,3-dihydroindole-2-carboxamide?
The canonical SMILES for 1-acetyl-N-[(3-fluorophenyl)methyl]-5-pyrrolidin-1-ylsulfonyl-2,3-dihydroindole-2-carboxamide is CC(=O)N1c2ccc(S(=O)(=O)N3CCCC3)cc2CC1C(=O)NCc1cccc(F)c1.
What is the InChIKey of 1-acetyl-N-[(3-fluorophenyl)methyl]-5-pyrrolidin-1-ylsulfonyl-2,3-dihydroindole-2-carboxamide?
The InChIKey is XTAPWJDFDZNNBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24FN3O4S/c1-15(27)26-20-8-7-19(31(29,30)25-9-2-3-10-25)12-17(20)13-21(26)22(28)24-14-16-5-4-6-18(23)11-16/h4-8,11-12,21H,2-3,9-10,13-14H2,1H3,(H,24,28).
What are the key properties of 1-acetyl-N-[(3-fluorophenyl)methyl]-5-pyrrolidin-1-ylsulfonyl-2,3-dihydroindole-2-carboxamide?
1-acetyl-N-[(3-fluorophenyl)methyl]-5-pyrrolidin-1-ylsulfonyl-2,3-dihydroindole-2-carboxamide has a molecular weight of 445.52 g/mol, XLogP of 2.20, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-acetyl-N-[(3-fluorophenyl)methyl]-5-pyrrolidin-1-ylsulfonyl-2,3-dihydroindole-2-carboxamide is sourced from PubChem (CID 20956504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).