N-[2-(1H-indol-3-yl)ethyl]-1,3-benzodioxole-5-carboxamide

C18H16N2O3 — CID 9406470

IUPACN-[2-(1H-indol-3-yl)ethyl]-1,3-benzodioxole-5-carboxamide
SMILESO=C(NCCc1c[nH]c2ccccc12)c1ccc2c(c1)OCO2
InChIInChI=1S/C18H16N2O3/c21-18(12-5-6-16-17(9-12)23-11-22-16)19-8-7-13-10-20-15-4-2-1-3-14(13)15/h1-6,9-10,20H,7-8,11H2,(H,19,21)
InChIKeyQPZKGTKEDQEBBT-UHFFFAOYSA-N
MW308.34 g/mol
LogP2.87
Rot. Bonds4

About N-[2-(1H-indol-3-yl)ethyl]-1,3-benzodioxole-5-carboxamide

N-[2-(1H-indol-3-yl)ethyl]-1,3-benzodioxole-5-carboxamide (PubChem CID 9406470) has the molecular formula C18H16N2O3 and a molecular weight of 308.34 g/mol. Its IUPAC name is N-[2-(1H-indol-3-yl)ethyl]-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound NameN-[2-(1H-indol-3-yl)ethyl]-1,3-benzodioxole-5-carboxamide
PubChem CID9406470
Molecular FormulaC18H16N2O3
Molecular Weight308.34 g/mol
Exact Mass308.12
IUPAC NameN-[2-(1H-indol-3-yl)ethyl]-1,3-benzodioxole-5-carboxamide
SMILESO=C(NCCc1c[nH]c2ccccc12)c1ccc2c(c1)OCO2
InChIInChI=1S/C18H16N2O3/c21-18(12-5-6-16-17(9-12)23-11-22-16)19-8-7-13-10-20-15-4-2-1-3-14(13)15/h1-6,9-10,20H,7-8,11H2,(H,19,21)
InChIKeyQPZKGTKEDQEBBT-UHFFFAOYSA-N
XLogP2.87
TPSA63.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.34
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[2-(1H-indol-3-yl)ethyl]-1,3-benzodioxole-5-carboxamide?
The IUPAC name of N-[2-(1H-indol-3-yl)ethyl]-1,3-benzodioxole-5-carboxamide (CID 9406470) is N-[2-(1H-indol-3-yl)ethyl]-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for N-[2-(1H-indol-3-yl)ethyl]-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for N-[2-(1H-indol-3-yl)ethyl]-1,3-benzodioxole-5-carboxamide is O=C(NCCc1c[nH]c2ccccc12)c1ccc2c(c1)OCO2.
What is the InChIKey of N-[2-(1H-indol-3-yl)ethyl]-1,3-benzodioxole-5-carboxamide?
The InChIKey is QPZKGTKEDQEBBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O3/c21-18(12-5-6-16-17(9-12)23-11-22-16)19-8-7-13-10-20-15-4-2-1-3-14(13)15/h1-6,9-10,20H,7-8,11H2,(H,19,21).
What are the key properties of N-[2-(1H-indol-3-yl)ethyl]-1,3-benzodioxole-5-carboxamide?
N-[2-(1H-indol-3-yl)ethyl]-1,3-benzodioxole-5-carboxamide has a molecular weight of 308.34 g/mol, XLogP of 2.87, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1H-indol-3-yl)ethyl]-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 9406470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).