2-[2-[[2-[[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]methyl]-2,3-dihydro-1H-inden-5-yl]oxy]morpholin-4-yl]acetaldehyde

C24H29ClN2O4 — CID 139674610

IUPAC2-[2-[[2-[[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]methyl]-2,3-dihydro-1H-inden-5-yl]oxy]morpholin-4-yl]acetaldehyde
SMILESO=CCN1CCOC(Oc2ccc3c(c2)CC(CNCC(O)c2cccc(Cl)c2)C3)C1
InChIInChI=1S/C24H29ClN2O4/c25-21-3-1-2-19(12-21)23(29)15-26-14-17-10-18-4-5-22(13-20(18)11-17)31-24-16-27(6-8-28)7-9-30-24/h1-5,8,12-13,17,23-24,26,29H,6-7,9-11,14-16H2
InChIKeyNQYNBOWCGZCCBK-UHFFFAOYSA-N
MW444.96 g/mol
LogP2.61
Rot. Bonds9

About 2-[2-[[2-[[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]methyl]-2,3-dihydro-1H-inden-5-yl]oxy]morpholin-4-yl]acetaldehyde

2-[2-[[2-[[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]methyl]-2,3-dihydro-1H-inden-5-yl]oxy]morpholin-4-yl]acetaldehyde (PubChem CID 139674610) has the molecular formula C24H29ClN2O4 and a molecular weight of 444.96 g/mol. Its IUPAC name is 2-[2-[[2-[[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]methyl]-2,3-dihydro-1H-inden-5-yl]oxy]morpholin-4-yl]acetaldehyde.

Molecular Properties

Compound Name2-[2-[[2-[[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]methyl]-2,3-dihydro-1H-inden-5-yl]oxy]morpholin-4-yl]acetaldehyde
PubChem CID139674610
Molecular FormulaC24H29ClN2O4
Molecular Weight444.96 g/mol
Exact Mass444.18
IUPAC Name2-[2-[[2-[[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]methyl]-2,3-dihydro-1H-inden-5-yl]oxy]morpholin-4-yl]acetaldehyde
SMILESO=CCN1CCOC(Oc2ccc3c(c2)CC(CNCC(O)c2cccc(Cl)c2)C3)C1
InChIInChI=1S/C24H29ClN2O4/c25-21-3-1-2-19(12-21)23(29)15-26-14-17-10-18-4-5-22(13-20(18)11-17)31-24-16-27(6-8-28)7-9-30-24/h1-5,8,12-13,17,23-24,26,29H,6-7,9-11,14-16H2
InChIKeyNQYNBOWCGZCCBK-UHFFFAOYSA-N
XLogP2.61
TPSA71.03 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.96
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-[[2-[[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]methyl]-2,3-dihydro-1H-inden-5-yl]oxy]morpholin-4-yl]acetaldehyde?
The IUPAC name of 2-[2-[[2-[[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]methyl]-2,3-dihydro-1H-inden-5-yl]oxy]morpholin-4-yl]acetaldehyde (CID 139674610) is 2-[2-[[2-[[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]methyl]-2,3-dihydro-1H-inden-5-yl]oxy]morpholin-4-yl]acetaldehyde.
What is the SMILES notation for 2-[2-[[2-[[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]methyl]-2,3-dihydro-1H-inden-5-yl]oxy]morpholin-4-yl]acetaldehyde?
The canonical SMILES for 2-[2-[[2-[[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]methyl]-2,3-dihydro-1H-inden-5-yl]oxy]morpholin-4-yl]acetaldehyde is O=CCN1CCOC(Oc2ccc3c(c2)CC(CNCC(O)c2cccc(Cl)c2)C3)C1.
What is the InChIKey of 2-[2-[[2-[[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]methyl]-2,3-dihydro-1H-inden-5-yl]oxy]morpholin-4-yl]acetaldehyde?
The InChIKey is NQYNBOWCGZCCBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29ClN2O4/c25-21-3-1-2-19(12-21)23(29)15-26-14-17-10-18-4-5-22(13-20(18)11-17)31-24-16-27(6-8-28)7-9-30-24/h1-5,8,12-13,17,23-24,26,29H,6-7,9-11,14-16H2.
What are the key properties of 2-[2-[[2-[[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]methyl]-2,3-dihydro-1H-inden-5-yl]oxy]morpholin-4-yl]acetaldehyde?
2-[2-[[2-[[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]methyl]-2,3-dihydro-1H-inden-5-yl]oxy]morpholin-4-yl]acetaldehyde has a molecular weight of 444.96 g/mol, XLogP of 2.61, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[2-[[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]methyl]-2,3-dihydro-1H-inden-5-yl]oxy]morpholin-4-yl]acetaldehyde is sourced from PubChem (CID 139674610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).