2-[2,5,5-trimethyl-3-(4-morpholin-4-ylsulfinylphenyl)sulfanyl-6,7-dihydro-4H-indol-1-yl]acetaldehyde

C23H30N2O3S2 — CID 143971575

IUPAC2-[2,5,5-trimethyl-3-(4-morpholin-4-ylsulfinylphenyl)sulfanyl-6,7-dihydro-4H-indol-1-yl]acetaldehyde
SMILESCc1c(Sc2ccc(S(=O)N3CCOCC3)cc2)c2c(n1CC=O)CCC(C)(C)C2
InChIInChI=1S/C23H30N2O3S2/c1-17-22(20-16-23(2,3)9-8-21(20)25(17)10-13-26)29-18-4-6-19(7-5-18)30(27)24-11-14-28-15-12-24/h4-7,13H,8-12,14-16H2,1-3H3
InChIKeyAFQQWWPDVRCPSE-UHFFFAOYSA-N
MW446.64 g/mol
LogP4.02
Rot. Bonds6

About 2-[2,5,5-trimethyl-3-(4-morpholin-4-ylsulfinylphenyl)sulfanyl-6,7-dihydro-4H-indol-1-yl]acetaldehyde

2-[2,5,5-trimethyl-3-(4-morpholin-4-ylsulfinylphenyl)sulfanyl-6,7-dihydro-4H-indol-1-yl]acetaldehyde (PubChem CID 143971575) has the molecular formula C23H30N2O3S2 and a molecular weight of 446.64 g/mol. Its IUPAC name is 2-[2,5,5-trimethyl-3-(4-morpholin-4-ylsulfinylphenyl)sulfanyl-6,7-dihydro-4H-indol-1-yl]acetaldehyde.

Molecular Properties

Compound Name2-[2,5,5-trimethyl-3-(4-morpholin-4-ylsulfinylphenyl)sulfanyl-6,7-dihydro-4H-indol-1-yl]acetaldehyde
PubChem CID143971575
Molecular FormulaC23H30N2O3S2
Molecular Weight446.64 g/mol
Exact Mass446.17
IUPAC Name2-[2,5,5-trimethyl-3-(4-morpholin-4-ylsulfinylphenyl)sulfanyl-6,7-dihydro-4H-indol-1-yl]acetaldehyde
SMILESCc1c(Sc2ccc(S(=O)N3CCOCC3)cc2)c2c(n1CC=O)CCC(C)(C)C2
InChIInChI=1S/C23H30N2O3S2/c1-17-22(20-16-23(2,3)9-8-21(20)25(17)10-13-26)29-18-4-6-19(7-5-18)30(27)24-11-14-28-15-12-24/h4-7,13H,8-12,14-16H2,1-3H3
InChIKeyAFQQWWPDVRCPSE-UHFFFAOYSA-N
XLogP4.02
TPSA51.54 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.64
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2,5,5-trimethyl-3-(4-morpholin-4-ylsulfinylphenyl)sulfanyl-6,7-dihydro-4H-indol-1-yl]acetaldehyde?
The IUPAC name of 2-[2,5,5-trimethyl-3-(4-morpholin-4-ylsulfinylphenyl)sulfanyl-6,7-dihydro-4H-indol-1-yl]acetaldehyde (CID 143971575) is 2-[2,5,5-trimethyl-3-(4-morpholin-4-ylsulfinylphenyl)sulfanyl-6,7-dihydro-4H-indol-1-yl]acetaldehyde.
What is the SMILES notation for 2-[2,5,5-trimethyl-3-(4-morpholin-4-ylsulfinylphenyl)sulfanyl-6,7-dihydro-4H-indol-1-yl]acetaldehyde?
The canonical SMILES for 2-[2,5,5-trimethyl-3-(4-morpholin-4-ylsulfinylphenyl)sulfanyl-6,7-dihydro-4H-indol-1-yl]acetaldehyde is Cc1c(Sc2ccc(S(=O)N3CCOCC3)cc2)c2c(n1CC=O)CCC(C)(C)C2.
What is the InChIKey of 2-[2,5,5-trimethyl-3-(4-morpholin-4-ylsulfinylphenyl)sulfanyl-6,7-dihydro-4H-indol-1-yl]acetaldehyde?
The InChIKey is AFQQWWPDVRCPSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N2O3S2/c1-17-22(20-16-23(2,3)9-8-21(20)25(17)10-13-26)29-18-4-6-19(7-5-18)30(27)24-11-14-28-15-12-24/h4-7,13H,8-12,14-16H2,1-3H3.
What are the key properties of 2-[2,5,5-trimethyl-3-(4-morpholin-4-ylsulfinylphenyl)sulfanyl-6,7-dihydro-4H-indol-1-yl]acetaldehyde?
2-[2,5,5-trimethyl-3-(4-morpholin-4-ylsulfinylphenyl)sulfanyl-6,7-dihydro-4H-indol-1-yl]acetaldehyde has a molecular weight of 446.64 g/mol, XLogP of 4.02, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,5,5-trimethyl-3-(4-morpholin-4-ylsulfinylphenyl)sulfanyl-6,7-dihydro-4H-indol-1-yl]acetaldehyde is sourced from PubChem (CID 143971575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).