N-(1,3-benzodioxol-5-ylmethyl)-3-[2-(1H-indol-3-yl)ethylamino]propanamide

C21H23N3O3 — CID 109022588

IUPACN-(1,3-benzodioxol-5-ylmethyl)-3-[2-(1H-indol-3-yl)ethylamino]propanamide
SMILESO=C(CCNCCc1c[nH]c2ccccc12)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C21H23N3O3/c25-21(24-12-15-5-6-19-20(11-15)27-14-26-19)8-10-22-9-7-16-13-23-18-4-2-1-3-17(16)18/h1-6,11,13,22-23H,7-10,12,14H2,(H,24,25)
InChIKeyRASWUITXJLRCAW-UHFFFAOYSA-N
MW365.43 g/mol
LogP2.74
Rot. Bonds8

About N-(1,3-benzodioxol-5-ylmethyl)-3-[2-(1H-indol-3-yl)ethylamino]propanamide

N-(1,3-benzodioxol-5-ylmethyl)-3-[2-(1H-indol-3-yl)ethylamino]propanamide (PubChem CID 109022588) has the molecular formula C21H23N3O3 and a molecular weight of 365.43 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-3-[2-(1H-indol-3-yl)ethylamino]propanamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-3-[2-(1H-indol-3-yl)ethylamino]propanamide
PubChem CID109022588
Molecular FormulaC21H23N3O3
Molecular Weight365.43 g/mol
Exact Mass365.17
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-3-[2-(1H-indol-3-yl)ethylamino]propanamide
SMILESO=C(CCNCCc1c[nH]c2ccccc12)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C21H23N3O3/c25-21(24-12-15-5-6-19-20(11-15)27-14-26-19)8-10-22-9-7-16-13-23-18-4-2-1-3-17(16)18/h1-6,11,13,22-23H,7-10,12,14H2,(H,24,25)
InChIKeyRASWUITXJLRCAW-UHFFFAOYSA-N
XLogP2.74
TPSA75.38 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.43
LogP ≤ 52.74
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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Related Compounds

N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-(1H-indol-3-yl)acetamide
CID 18117801
N-(1,3-benzodioxol-5-ylmethyl)-3-(propylamino)propanamide
CID 109011504
3-[(4R)-1-(1,3-benzodioxol-5-ylmethyl)-2,5-dioxoimidazolidin-4-yl]-N-[2-(1H-indol-3-yl)ethyl]propanamide
CID 51833583
N-(1,3-benzodioxol-5-ylmethyl)-3-[(4-fluorophenyl)methylamino]propanamide
CID 109021165
N-(1,3-benzodioxol-5-ylmethyl)-3-[2-(4-methoxyphenyl)ethylamino]propanamide
CID 109022582
3-[(4-fluorophenyl)methylamino]-N-[2-(1H-indol-3-yl)ethyl]propanamide
CID 109021183
N-(1,3-benzodioxol-5-ylmethyl)-3-[2-(3,4-dimethoxyphenyl)ethylamino]propanamide
CID 109022589
1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-(1H-indol-3-yl)propan-1-one
CID 4807028
N-(1,3-benzodioxol-5-ylmethyl)-2-(4-fluoro-1H-indol-3-yl)acetamide
CID 110851708
(2S)-2-acetamido-N-(1,3-benzodioxol-5-ylmethyl)-3-(1H-indol-3-yl)propanamide
CID 990959
3-(1,3-benzodioxol-5-ylmethylamino)-N-(3-phenylpropyl)propanamide
CID 109022749
N-(1,3-benzodioxol-5-ylmethyl)-3-(furan-2-ylmethylamino)propanamide
CID 109018590

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-3-[2-(1H-indol-3-yl)ethylamino]propanamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-3-[2-(1H-indol-3-yl)ethylamino]propanamide (CID 109022588) is N-(1,3-benzodioxol-5-ylmethyl)-3-[2-(1H-indol-3-yl)ethylamino]propanamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-3-[2-(1H-indol-3-yl)ethylamino]propanamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-3-[2-(1H-indol-3-yl)ethylamino]propanamide is O=C(CCNCCc1c[nH]c2ccccc12)NCc1ccc2c(c1)OCO2.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-3-[2-(1H-indol-3-yl)ethylamino]propanamide?
The InChIKey is RASWUITXJLRCAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O3/c25-21(24-12-15-5-6-19-20(11-15)27-14-26-19)8-10-22-9-7-16-13-23-18-4-2-1-3-17(16)18/h1-6,11,13,22-23H,7-10,12,14H2,(H,24,25).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-3-[2-(1H-indol-3-yl)ethylamino]propanamide?
N-(1,3-benzodioxol-5-ylmethyl)-3-[2-(1H-indol-3-yl)ethylamino]propanamide has a molecular weight of 365.43 g/mol, XLogP of 2.74, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-3-[2-(1H-indol-3-yl)ethylamino]propanamide is sourced from PubChem (CID 109022588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).