2-(3,3-dimethyl-5-morpholin-4-ylsulfonyl-2H-indol-1-yl)-1-pyrrolidin-1-ylethanone

C20H29N3O4S — CID 46385673

IUPAC2-(3,3-dimethyl-5-morpholin-4-ylsulfonyl-2H-indol-1-yl)-1-pyrrolidin-1-ylethanone
SMILESCC1(C)CN(CC(=O)N2CCCC2)c2ccc(S(=O)(=O)N3CCOCC3)cc21
InChIInChI=1S/C20H29N3O4S/c1-20(2)15-22(14-19(24)21-7-3-4-8-21)18-6-5-16(13-17(18)20)28(25,26)23-9-11-27-12-10-23/h5-6,13H,3-4,7-12,14-15H2,1-2H3
InChIKeyZJIIJDDVLWDILE-UHFFFAOYSA-N
MW407.54 g/mol
LogP1.43
Rot. Bonds4

About 2-(3,3-dimethyl-5-morpholin-4-ylsulfonyl-2H-indol-1-yl)-1-pyrrolidin-1-ylethanone

2-(3,3-dimethyl-5-morpholin-4-ylsulfonyl-2H-indol-1-yl)-1-pyrrolidin-1-ylethanone (PubChem CID 46385673) has the molecular formula C20H29N3O4S and a molecular weight of 407.54 g/mol. Its IUPAC name is 2-(3,3-dimethyl-5-morpholin-4-ylsulfonyl-2H-indol-1-yl)-1-pyrrolidin-1-ylethanone.

Molecular Properties

Compound Name2-(3,3-dimethyl-5-morpholin-4-ylsulfonyl-2H-indol-1-yl)-1-pyrrolidin-1-ylethanone
PubChem CID46385673
Molecular FormulaC20H29N3O4S
Molecular Weight407.54 g/mol
Exact Mass407.19
IUPAC Name2-(3,3-dimethyl-5-morpholin-4-ylsulfonyl-2H-indol-1-yl)-1-pyrrolidin-1-ylethanone
SMILESCC1(C)CN(CC(=O)N2CCCC2)c2ccc(S(=O)(=O)N3CCOCC3)cc21
InChIInChI=1S/C20H29N3O4S/c1-20(2)15-22(14-19(24)21-7-3-4-8-21)18-6-5-16(13-17(18)20)28(25,26)23-9-11-27-12-10-23/h5-6,13H,3-4,7-12,14-15H2,1-2H3
InChIKeyZJIIJDDVLWDILE-UHFFFAOYSA-N
XLogP1.43
TPSA70.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.54
LogP ≤ 51.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(3,3-dimethyl-5-morpholin-4-ylsulfonyl-2H-indol-1-yl)-1-pyrrolidin-1-ylethanone?
The IUPAC name of 2-(3,3-dimethyl-5-morpholin-4-ylsulfonyl-2H-indol-1-yl)-1-pyrrolidin-1-ylethanone (CID 46385673) is 2-(3,3-dimethyl-5-morpholin-4-ylsulfonyl-2H-indol-1-yl)-1-pyrrolidin-1-ylethanone.
What is the SMILES notation for 2-(3,3-dimethyl-5-morpholin-4-ylsulfonyl-2H-indol-1-yl)-1-pyrrolidin-1-ylethanone?
The canonical SMILES for 2-(3,3-dimethyl-5-morpholin-4-ylsulfonyl-2H-indol-1-yl)-1-pyrrolidin-1-ylethanone is CC1(C)CN(CC(=O)N2CCCC2)c2ccc(S(=O)(=O)N3CCOCC3)cc21.
What is the InChIKey of 2-(3,3-dimethyl-5-morpholin-4-ylsulfonyl-2H-indol-1-yl)-1-pyrrolidin-1-ylethanone?
The InChIKey is ZJIIJDDVLWDILE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N3O4S/c1-20(2)15-22(14-19(24)21-7-3-4-8-21)18-6-5-16(13-17(18)20)28(25,26)23-9-11-27-12-10-23/h5-6,13H,3-4,7-12,14-15H2,1-2H3.
What are the key properties of 2-(3,3-dimethyl-5-morpholin-4-ylsulfonyl-2H-indol-1-yl)-1-pyrrolidin-1-ylethanone?
2-(3,3-dimethyl-5-morpholin-4-ylsulfonyl-2H-indol-1-yl)-1-pyrrolidin-1-ylethanone has a molecular weight of 407.54 g/mol, XLogP of 1.43, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,3-dimethyl-5-morpholin-4-ylsulfonyl-2H-indol-1-yl)-1-pyrrolidin-1-ylethanone is sourced from PubChem (CID 46385673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).