1-(2,3-dihydroindol-1-yl)-3-(3,5-dimethyl-4-pyrrolidin-1-ylsulfonylpyrazol-1-yl)propan-1-one

C20H26N4O3S — CID 45106989

IUPAC1-(2,3-dihydroindol-1-yl)-3-(3,5-dimethyl-4-pyrrolidin-1-ylsulfonylpyrazol-1-yl)propan-1-one
SMILESCc1nn(CCC(=O)N2CCc3ccccc32)c(C)c1S(=O)(=O)N1CCCC1
InChIInChI=1S/C20H26N4O3S/c1-15-20(28(26,27)22-11-5-6-12-22)16(2)24(21-15)14-10-19(25)23-13-9-17-7-3-4-8-18(17)23/h3-4,7-8H,5-6,9-14H2,1-2H3
InChIKeyWBQGYISXUFLAPV-UHFFFAOYSA-N
MW402.52 g/mol
LogP2.26
Rot. Bonds5

About 1-(2,3-dihydroindol-1-yl)-3-(3,5-dimethyl-4-pyrrolidin-1-ylsulfonylpyrazol-1-yl)propan-1-one

1-(2,3-dihydroindol-1-yl)-3-(3,5-dimethyl-4-pyrrolidin-1-ylsulfonylpyrazol-1-yl)propan-1-one (PubChem CID 45106989) has the molecular formula C20H26N4O3S and a molecular weight of 402.52 g/mol. Its IUPAC name is 1-(2,3-dihydroindol-1-yl)-3-(3,5-dimethyl-4-pyrrolidin-1-ylsulfonylpyrazol-1-yl)propan-1-one.

Molecular Properties

Compound Name1-(2,3-dihydroindol-1-yl)-3-(3,5-dimethyl-4-pyrrolidin-1-ylsulfonylpyrazol-1-yl)propan-1-one
PubChem CID45106989
Molecular FormulaC20H26N4O3S
Molecular Weight402.52 g/mol
Exact Mass402.17
IUPAC Name1-(2,3-dihydroindol-1-yl)-3-(3,5-dimethyl-4-pyrrolidin-1-ylsulfonylpyrazol-1-yl)propan-1-one
SMILESCc1nn(CCC(=O)N2CCc3ccccc32)c(C)c1S(=O)(=O)N1CCCC1
InChIInChI=1S/C20H26N4O3S/c1-15-20(28(26,27)22-11-5-6-12-22)16(2)24(21-15)14-10-19(25)23-13-9-17-7-3-4-8-18(17)23/h3-4,7-8H,5-6,9-14H2,1-2H3
InChIKeyWBQGYISXUFLAPV-UHFFFAOYSA-N
XLogP2.26
TPSA75.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.52
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydroindol-1-yl)-3-(3,5-dimethyl-4-pyrrolidin-1-ylsulfonylpyrazol-1-yl)propan-1-one?
The IUPAC name of 1-(2,3-dihydroindol-1-yl)-3-(3,5-dimethyl-4-pyrrolidin-1-ylsulfonylpyrazol-1-yl)propan-1-one (CID 45106989) is 1-(2,3-dihydroindol-1-yl)-3-(3,5-dimethyl-4-pyrrolidin-1-ylsulfonylpyrazol-1-yl)propan-1-one.
What is the SMILES notation for 1-(2,3-dihydroindol-1-yl)-3-(3,5-dimethyl-4-pyrrolidin-1-ylsulfonylpyrazol-1-yl)propan-1-one?
The canonical SMILES for 1-(2,3-dihydroindol-1-yl)-3-(3,5-dimethyl-4-pyrrolidin-1-ylsulfonylpyrazol-1-yl)propan-1-one is Cc1nn(CCC(=O)N2CCc3ccccc32)c(C)c1S(=O)(=O)N1CCCC1.
What is the InChIKey of 1-(2,3-dihydroindol-1-yl)-3-(3,5-dimethyl-4-pyrrolidin-1-ylsulfonylpyrazol-1-yl)propan-1-one?
The InChIKey is WBQGYISXUFLAPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N4O3S/c1-15-20(28(26,27)22-11-5-6-12-22)16(2)24(21-15)14-10-19(25)23-13-9-17-7-3-4-8-18(17)23/h3-4,7-8H,5-6,9-14H2,1-2H3.
What are the key properties of 1-(2,3-dihydroindol-1-yl)-3-(3,5-dimethyl-4-pyrrolidin-1-ylsulfonylpyrazol-1-yl)propan-1-one?
1-(2,3-dihydroindol-1-yl)-3-(3,5-dimethyl-4-pyrrolidin-1-ylsulfonylpyrazol-1-yl)propan-1-one has a molecular weight of 402.52 g/mol, XLogP of 2.26, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydroindol-1-yl)-3-(3,5-dimethyl-4-pyrrolidin-1-ylsulfonylpyrazol-1-yl)propan-1-one is sourced from PubChem (CID 45106989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).