3-[1-(benzenesulfonyl)-3-methyl-4-morpholin-4-ylindol-2-yl]-3-oxopropanenitrile

C22H21N3O4S — CID 140934724

IUPAC3-[1-(benzenesulfonyl)-3-methyl-4-morpholin-4-ylindol-2-yl]-3-oxopropanenitrile
SMILESCc1c(C(=O)CC#N)n(S(=O)(=O)c2ccccc2)c2cccc(N3CCOCC3)c12
InChIInChI=1S/C22H21N3O4S/c1-16-21-18(24-12-14-29-15-13-24)8-5-9-19(21)25(22(16)20(26)10-11-23)30(27,28)17-6-3-2-4-7-17/h2-9H,10,12-15H2,1H3
InChIKeyNUDDBEMOYZBKQQ-UHFFFAOYSA-N
MW423.49 g/mol
LogP3.12
Rot. Bonds5

About 3-[1-(benzenesulfonyl)-3-methyl-4-morpholin-4-ylindol-2-yl]-3-oxopropanenitrile

3-[1-(benzenesulfonyl)-3-methyl-4-morpholin-4-ylindol-2-yl]-3-oxopropanenitrile (PubChem CID 140934724) has the molecular formula C22H21N3O4S and a molecular weight of 423.49 g/mol. Its IUPAC name is 3-[1-(benzenesulfonyl)-3-methyl-4-morpholin-4-ylindol-2-yl]-3-oxopropanenitrile.

Molecular Properties

Compound Name3-[1-(benzenesulfonyl)-3-methyl-4-morpholin-4-ylindol-2-yl]-3-oxopropanenitrile
PubChem CID140934724
Molecular FormulaC22H21N3O4S
Molecular Weight423.49 g/mol
Exact Mass423.13
IUPAC Name3-[1-(benzenesulfonyl)-3-methyl-4-morpholin-4-ylindol-2-yl]-3-oxopropanenitrile
SMILESCc1c(C(=O)CC#N)n(S(=O)(=O)c2ccccc2)c2cccc(N3CCOCC3)c12
InChIInChI=1S/C22H21N3O4S/c1-16-21-18(24-12-14-29-15-13-24)8-5-9-19(21)25(22(16)20(26)10-11-23)30(27,28)17-6-3-2-4-7-17/h2-9H,10,12-15H2,1H3
InChIKeyNUDDBEMOYZBKQQ-UHFFFAOYSA-N
XLogP3.12
TPSA92.40 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.49
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

methyl 2-methoxy-3-morpholin-4-ylbenzoate
CID 162506076
3-(1-methyl-4-morpholin-4-ylindol-3-yl)propanoic acid
CID 138576954
3-[1-(benzenesulfonyl)-6-bromoindol-2-yl]-3-oxopropanenitrile
CID 126608417
3-(1,2-dimethyl-4-morpholin-4-ylindol-3-yl)propanoic acid
CID 134481262
2-methyl-3-morpholin-4-ylbenzoate
CID 7148425
[1-(benzenesulfonyl)-3-methylindol-2-yl]-phenylmethanone
CID 10452101
1-(benzenesulfonyl)-4-(4-hydroxypiperazin-1-yl)-2-methylbenzimidazole
CID 156596830
2-morpholin-4-ylbenzonitrile
CID 2737012
methyl 3-[methyl-[(2-morpholin-4-ylphenyl)methyl]sulfamoyl]benzoate
CID 31767085
3-(benzenesulfonyl)-5-morpholin-4-ylbenzoic acid
CID 146173833
9-(benzenesulfonyl)-4-methylcarbazole
CID 14594808
4-(benzenesulfonyl)morpholine;ethane
CID 143200179

Frequently Asked Questions

What is the IUPAC name of 3-[1-(benzenesulfonyl)-3-methyl-4-morpholin-4-ylindol-2-yl]-3-oxopropanenitrile?
The IUPAC name of 3-[1-(benzenesulfonyl)-3-methyl-4-morpholin-4-ylindol-2-yl]-3-oxopropanenitrile (CID 140934724) is 3-[1-(benzenesulfonyl)-3-methyl-4-morpholin-4-ylindol-2-yl]-3-oxopropanenitrile.
What is the SMILES notation for 3-[1-(benzenesulfonyl)-3-methyl-4-morpholin-4-ylindol-2-yl]-3-oxopropanenitrile?
The canonical SMILES for 3-[1-(benzenesulfonyl)-3-methyl-4-morpholin-4-ylindol-2-yl]-3-oxopropanenitrile is Cc1c(C(=O)CC#N)n(S(=O)(=O)c2ccccc2)c2cccc(N3CCOCC3)c12.
What is the InChIKey of 3-[1-(benzenesulfonyl)-3-methyl-4-morpholin-4-ylindol-2-yl]-3-oxopropanenitrile?
The InChIKey is NUDDBEMOYZBKQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O4S/c1-16-21-18(24-12-14-29-15-13-24)8-5-9-19(21)25(22(16)20(26)10-11-23)30(27,28)17-6-3-2-4-7-17/h2-9H,10,12-15H2,1H3.
What are the key properties of 3-[1-(benzenesulfonyl)-3-methyl-4-morpholin-4-ylindol-2-yl]-3-oxopropanenitrile?
3-[1-(benzenesulfonyl)-3-methyl-4-morpholin-4-ylindol-2-yl]-3-oxopropanenitrile has a molecular weight of 423.49 g/mol, XLogP of 3.12, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(benzenesulfonyl)-3-methyl-4-morpholin-4-ylindol-2-yl]-3-oxopropanenitrile is sourced from PubChem (CID 140934724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).