N-[2-(5-hydroxy-1H-indol-3-yl)ethyl]-3,4-dipentoxybenzamide

C27H36N2O4 — CID 19363461

IUPACN-[2-(5-hydroxy-1H-indol-3-yl)ethyl]-3,4-dipentoxybenzamide
SMILESCCCCCOc1ccc(C(=O)NCCc2c[nH]c3ccc(O)cc23)cc1OCCCCC
InChIInChI=1S/C27H36N2O4/c1-3-5-7-15-32-25-12-9-20(17-26(25)33-16-8-6-4-2)27(31)28-14-13-21-19-29-24-11-10-22(30)18-23(21)24/h9-12,17-19,29-30H,3-8,13-16H2,1-2H3,(H,28,31)
InChIKeyACFCXQWWLOOGEY-UHFFFAOYSA-N
MW452.60 g/mol
LogP5.98
Rot. Bonds14

About N-[2-(5-hydroxy-1H-indol-3-yl)ethyl]-3,4-dipentoxybenzamide

N-[2-(5-hydroxy-1H-indol-3-yl)ethyl]-3,4-dipentoxybenzamide (PubChem CID 19363461) has the molecular formula C27H36N2O4 and a molecular weight of 452.60 g/mol. Its IUPAC name is N-[2-(5-hydroxy-1H-indol-3-yl)ethyl]-3,4-dipentoxybenzamide.

Molecular Properties

Compound NameN-[2-(5-hydroxy-1H-indol-3-yl)ethyl]-3,4-dipentoxybenzamide
PubChem CID19363461
Molecular FormulaC27H36N2O4
Molecular Weight452.60 g/mol
Exact Mass452.27
IUPAC NameN-[2-(5-hydroxy-1H-indol-3-yl)ethyl]-3,4-dipentoxybenzamide
SMILESCCCCCOc1ccc(C(=O)NCCc2c[nH]c3ccc(O)cc23)cc1OCCCCC
InChIInChI=1S/C27H36N2O4/c1-3-5-7-15-32-25-12-9-20(17-26(25)33-16-8-6-4-2)27(31)28-14-13-21-19-29-24-11-10-22(30)18-23(21)24/h9-12,17-19,29-30H,3-8,13-16H2,1-2H3,(H,28,31)
InChIKeyACFCXQWWLOOGEY-UHFFFAOYSA-N
XLogP5.98
TPSA83.58 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.60
LogP ≤ 55.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-(5-hydroxy-1H-indol-3-yl)ethyl]-3,4-dipentoxybenzamide?
The IUPAC name of N-[2-(5-hydroxy-1H-indol-3-yl)ethyl]-3,4-dipentoxybenzamide (CID 19363461) is N-[2-(5-hydroxy-1H-indol-3-yl)ethyl]-3,4-dipentoxybenzamide.
What is the SMILES notation for N-[2-(5-hydroxy-1H-indol-3-yl)ethyl]-3,4-dipentoxybenzamide?
The canonical SMILES for N-[2-(5-hydroxy-1H-indol-3-yl)ethyl]-3,4-dipentoxybenzamide is CCCCCOc1ccc(C(=O)NCCc2c[nH]c3ccc(O)cc23)cc1OCCCCC.
What is the InChIKey of N-[2-(5-hydroxy-1H-indol-3-yl)ethyl]-3,4-dipentoxybenzamide?
The InChIKey is ACFCXQWWLOOGEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N2O4/c1-3-5-7-15-32-25-12-9-20(17-26(25)33-16-8-6-4-2)27(31)28-14-13-21-19-29-24-11-10-22(30)18-23(21)24/h9-12,17-19,29-30H,3-8,13-16H2,1-2H3,(H,28,31).
What are the key properties of N-[2-(5-hydroxy-1H-indol-3-yl)ethyl]-3,4-dipentoxybenzamide?
N-[2-(5-hydroxy-1H-indol-3-yl)ethyl]-3,4-dipentoxybenzamide has a molecular weight of 452.60 g/mol, XLogP of 5.98, 14 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(5-hydroxy-1H-indol-3-yl)ethyl]-3,4-dipentoxybenzamide is sourced from PubChem (CID 19363461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).