3-[1-(4-methylphenyl)sulfonyl-6-(morpholin-4-ylmethyl)-3a,7a-dihydroindol-2-yl]-3-oxopropanenitrile

C23H25N3O4S — CID 123255717

IUPAC3-[1-(4-methylphenyl)sulfonyl-6-(morpholin-4-ylmethyl)-3a,7a-dihydroindol-2-yl]-3-oxopropanenitrile
SMILESCc1ccc(S(=O)(=O)N2C(C(=O)CC#N)=CC3C=CC(CN4CCOCC4)=CC32)cc1
InChIInChI=1S/C23H25N3O4S/c1-17-2-6-20(7-3-17)31(28,29)26-21-14-18(16-25-10-12-30-13-11-25)4-5-19(21)15-22(26)23(27)8-9-24/h2-7,14-15,19,21H,8,10-13,16H2,1H3
InChIKeyAETLLDXPNGZRIQ-UHFFFAOYSA-N
MW439.54 g/mol
LogP2.18
Rot. Bonds6

About 3-[1-(4-methylphenyl)sulfonyl-6-(morpholin-4-ylmethyl)-3a,7a-dihydroindol-2-yl]-3-oxopropanenitrile

3-[1-(4-methylphenyl)sulfonyl-6-(morpholin-4-ylmethyl)-3a,7a-dihydroindol-2-yl]-3-oxopropanenitrile (PubChem CID 123255717) has the molecular formula C23H25N3O4S and a molecular weight of 439.54 g/mol. Its IUPAC name is 3-[1-(4-methylphenyl)sulfonyl-6-(morpholin-4-ylmethyl)-3a,7a-dihydroindol-2-yl]-3-oxopropanenitrile.

Molecular Properties

Compound Name3-[1-(4-methylphenyl)sulfonyl-6-(morpholin-4-ylmethyl)-3a,7a-dihydroindol-2-yl]-3-oxopropanenitrile
PubChem CID123255717
Molecular FormulaC23H25N3O4S
Molecular Weight439.54 g/mol
Exact Mass439.16
IUPAC Name3-[1-(4-methylphenyl)sulfonyl-6-(morpholin-4-ylmethyl)-3a,7a-dihydroindol-2-yl]-3-oxopropanenitrile
SMILESCc1ccc(S(=O)(=O)N2C(C(=O)CC#N)=CC3C=CC(CN4CCOCC4)=CC32)cc1
InChIInChI=1S/C23H25N3O4S/c1-17-2-6-20(7-3-17)31(28,29)26-21-14-18(16-25-10-12-30-13-11-25)4-5-19(21)15-22(26)23(27)8-9-24/h2-7,14-15,19,21H,8,10-13,16H2,1H3
InChIKeyAETLLDXPNGZRIQ-UHFFFAOYSA-N
XLogP2.18
TPSA90.71 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.54
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(4-methylphenyl)sulfonyl-6-(morpholin-4-ylmethyl)-3a,7a-dihydroindol-2-yl]-3-oxopropanenitrile?
The IUPAC name of 3-[1-(4-methylphenyl)sulfonyl-6-(morpholin-4-ylmethyl)-3a,7a-dihydroindol-2-yl]-3-oxopropanenitrile (CID 123255717) is 3-[1-(4-methylphenyl)sulfonyl-6-(morpholin-4-ylmethyl)-3a,7a-dihydroindol-2-yl]-3-oxopropanenitrile.
What is the SMILES notation for 3-[1-(4-methylphenyl)sulfonyl-6-(morpholin-4-ylmethyl)-3a,7a-dihydroindol-2-yl]-3-oxopropanenitrile?
The canonical SMILES for 3-[1-(4-methylphenyl)sulfonyl-6-(morpholin-4-ylmethyl)-3a,7a-dihydroindol-2-yl]-3-oxopropanenitrile is Cc1ccc(S(=O)(=O)N2C(C(=O)CC#N)=CC3C=CC(CN4CCOCC4)=CC32)cc1.
What is the InChIKey of 3-[1-(4-methylphenyl)sulfonyl-6-(morpholin-4-ylmethyl)-3a,7a-dihydroindol-2-yl]-3-oxopropanenitrile?
The InChIKey is AETLLDXPNGZRIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O4S/c1-17-2-6-20(7-3-17)31(28,29)26-21-14-18(16-25-10-12-30-13-11-25)4-5-19(21)15-22(26)23(27)8-9-24/h2-7,14-15,19,21H,8,10-13,16H2,1H3.
What are the key properties of 3-[1-(4-methylphenyl)sulfonyl-6-(morpholin-4-ylmethyl)-3a,7a-dihydroindol-2-yl]-3-oxopropanenitrile?
3-[1-(4-methylphenyl)sulfonyl-6-(morpholin-4-ylmethyl)-3a,7a-dihydroindol-2-yl]-3-oxopropanenitrile has a molecular weight of 439.54 g/mol, XLogP of 2.18, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(4-methylphenyl)sulfonyl-6-(morpholin-4-ylmethyl)-3a,7a-dihydroindol-2-yl]-3-oxopropanenitrile is sourced from PubChem (CID 123255717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).