4-(5,6-dichloro-1H-indol-2-yl)-3-ethoxybenzaldehyde;N,2,2,6,6-pentamethylpiperidin-4-amine

C27H35Cl2N3O2 — CID 143128730

IUPAC4-(5,6-dichloro-1H-indol-2-yl)-3-ethoxybenzaldehyde;N,2,2,6,6-pentamethylpiperidin-4-amine
SMILESCCOc1cc(C=O)ccc1-c1cc2cc(Cl)c(Cl)cc2[nH]1.CNC1CC(C)(C)NC(C)(C)C1
InChIInChI=1S/C17H13Cl2NO2.C10H22N2/c1-2-22-17-5-10(9-21)3-4-12(17)16-7-11-6-13(18)14(19)8-15(11)20-16;1-9(2)6-8(11-5)7-10(3,4)12-9/h3-9,20H,2H2,1H3;8,11-12H,6-7H2,1-5H3
InChIKeyQZKUVFSOYMPVJT-UHFFFAOYSA-N
MW504.50 g/mol
LogP6.87
Rot. Bonds5

About 4-(5,6-dichloro-1H-indol-2-yl)-3-ethoxybenzaldehyde;N,2,2,6,6-pentamethylpiperidin-4-amine

4-(5,6-dichloro-1H-indol-2-yl)-3-ethoxybenzaldehyde;N,2,2,6,6-pentamethylpiperidin-4-amine (PubChem CID 143128730) has the molecular formula C27H35Cl2N3O2 and a molecular weight of 504.50 g/mol. Its IUPAC name is 4-(5,6-dichloro-1H-indol-2-yl)-3-ethoxybenzaldehyde;N,2,2,6,6-pentamethylpiperidin-4-amine.

Molecular Properties

Compound Name4-(5,6-dichloro-1H-indol-2-yl)-3-ethoxybenzaldehyde;N,2,2,6,6-pentamethylpiperidin-4-amine
PubChem CID143128730
Molecular FormulaC27H35Cl2N3O2
Molecular Weight504.50 g/mol
Exact Mass503.21
IUPAC Name4-(5,6-dichloro-1H-indol-2-yl)-3-ethoxybenzaldehyde;N,2,2,6,6-pentamethylpiperidin-4-amine
SMILESCCOc1cc(C=O)ccc1-c1cc2cc(Cl)c(Cl)cc2[nH]1.CNC1CC(C)(C)NC(C)(C)C1
InChIInChI=1S/C17H13Cl2NO2.C10H22N2/c1-2-22-17-5-10(9-21)3-4-12(17)16-7-11-6-13(18)14(19)8-15(11)20-16;1-9(2)6-8(11-5)7-10(3,4)12-9/h3-9,20H,2H2,1H3;8,11-12H,6-7H2,1-5H3
InChIKeyQZKUVFSOYMPVJT-UHFFFAOYSA-N
XLogP6.87
TPSA66.15 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.50
LogP ≤ 56.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(5,6-dichloro-1H-indol-2-yl)-3-ethoxybenzaldehyde;N,2,2,6,6-pentamethylpiperidin-4-amine?
The IUPAC name of 4-(5,6-dichloro-1H-indol-2-yl)-3-ethoxybenzaldehyde;N,2,2,6,6-pentamethylpiperidin-4-amine (CID 143128730) is 4-(5,6-dichloro-1H-indol-2-yl)-3-ethoxybenzaldehyde;N,2,2,6,6-pentamethylpiperidin-4-amine.
What is the SMILES notation for 4-(5,6-dichloro-1H-indol-2-yl)-3-ethoxybenzaldehyde;N,2,2,6,6-pentamethylpiperidin-4-amine?
The canonical SMILES for 4-(5,6-dichloro-1H-indol-2-yl)-3-ethoxybenzaldehyde;N,2,2,6,6-pentamethylpiperidin-4-amine is CCOc1cc(C=O)ccc1-c1cc2cc(Cl)c(Cl)cc2[nH]1.CNC1CC(C)(C)NC(C)(C)C1.
What is the InChIKey of 4-(5,6-dichloro-1H-indol-2-yl)-3-ethoxybenzaldehyde;N,2,2,6,6-pentamethylpiperidin-4-amine?
The InChIKey is QZKUVFSOYMPVJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13Cl2NO2.C10H22N2/c1-2-22-17-5-10(9-21)3-4-12(17)16-7-11-6-13(18)14(19)8-15(11)20-16;1-9(2)6-8(11-5)7-10(3,4)12-9/h3-9,20H,2H2,1H3;8,11-12H,6-7H2,1-5H3.
What are the key properties of 4-(5,6-dichloro-1H-indol-2-yl)-3-ethoxybenzaldehyde;N,2,2,6,6-pentamethylpiperidin-4-amine?
4-(5,6-dichloro-1H-indol-2-yl)-3-ethoxybenzaldehyde;N,2,2,6,6-pentamethylpiperidin-4-amine has a molecular weight of 504.50 g/mol, XLogP of 6.87, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5,6-dichloro-1H-indol-2-yl)-3-ethoxybenzaldehyde;N,2,2,6,6-pentamethylpiperidin-4-amine is sourced from PubChem (CID 143128730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).