N,N-bis(1,3-benzodioxol-5-ylmethyl)-2-(1H-indol-3-yl)ethanamine

C26H24N2O4 — CID 53494673

IUPACN,N-bis(1,3-benzodioxol-5-ylmethyl)-2-(1H-indol-3-yl)ethanamine
SMILESc1ccc2c(CCN(Cc3ccc4c(c3)OCO4)Cc3ccc4c(c3)OCO4)c[nH]c2c1
InChIInChI=1S/C26H24N2O4/c1-2-4-22-21(3-1)20(13-27-22)9-10-28(14-18-5-7-23-25(11-18)31-16-29-23)15-19-6-8-24-26(12-19)32-17-30-24/h1-8,11-13,27H,9-10,14-17H2
InChIKeyIQJNZQKNJBINHS-UHFFFAOYSA-N
MW428.49 g/mol
LogP4.87
Rot. Bonds7

About N,N-bis(1,3-benzodioxol-5-ylmethyl)-2-(1H-indol-3-yl)ethanamine

N,N-bis(1,3-benzodioxol-5-ylmethyl)-2-(1H-indol-3-yl)ethanamine (PubChem CID 53494673) has the molecular formula C26H24N2O4 and a molecular weight of 428.49 g/mol. Its IUPAC name is N,N-bis(1,3-benzodioxol-5-ylmethyl)-2-(1H-indol-3-yl)ethanamine.

Molecular Properties

Compound NameN,N-bis(1,3-benzodioxol-5-ylmethyl)-2-(1H-indol-3-yl)ethanamine
PubChem CID53494673
Molecular FormulaC26H24N2O4
Molecular Weight428.49 g/mol
Exact Mass428.17
IUPAC NameN,N-bis(1,3-benzodioxol-5-ylmethyl)-2-(1H-indol-3-yl)ethanamine
SMILESc1ccc2c(CCN(Cc3ccc4c(c3)OCO4)Cc3ccc4c(c3)OCO4)c[nH]c2c1
InChIInChI=1S/C26H24N2O4/c1-2-4-22-21(3-1)20(13-27-22)9-10-28(14-18-5-7-23-25(11-18)31-16-29-23)15-19-6-8-24-26(12-19)32-17-30-24/h1-8,11-13,27H,9-10,14-17H2
InChIKeyIQJNZQKNJBINHS-UHFFFAOYSA-N
XLogP4.87
TPSA55.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.49
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(1,3-benzodioxol-5-yl)-N-benzyl-N-[2-(1H-indol-3-yl)ethyl]acetamide
CID 139216201
1-(1,3-benzodioxol-5-ylmethyl)-1-[2-(1H-indol-3-yl)ethyl]-3-phenylurea
CID 42725646
N-(1,3-benzodioxol-5-ylmethyl)-N-[2-(1H-indol-3-yl)ethyl]-2,4,6-trimethylbenzenesulfonamide
CID 42725465
N-(1,3-benzodioxol-5-ylmethyl)-3-bromo-N-[2-(1H-indol-3-yl)ethyl]benzamide
CID 42725456
N-(1,3-benzodioxol-5-ylmethyl)-3-fluoro-N-[2-(1H-indol-3-yl)ethyl]benzamide
CID 42725647
3-(1H-benzimidazol-2-yl)-N-(1,3-benzodioxol-5-ylmethyl)-N-[2-(1H-indol-3-yl)ethyl]propanamide
CID 42794151
N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-(1H-indol-3-yl)acetamide
CID 18117801
N-(1,3-benzodioxol-5-ylmethyl)-2-(4-chlorophenyl)-N-(1H-indol-3-ylmethyl)acetamide
CID 132819642
N-(1,3-benzodioxol-5-ylmethyl)-3-[2-(1H-indol-3-yl)ethylamino]propanamide
CID 109022588
1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-(1H-indol-3-yl)propan-1-one
CID 4807028
N-benzyl-2-(1H-indol-3-yl)-N-[(4-nitrophenyl)methyl]ethanamine
CID 138903568
2-[2-(1H-indol-3-yl)ethyl-[(4-methylphenyl)methyl]amino]ethanol
CID 59737412

Frequently Asked Questions

What is the IUPAC name of N,N-bis(1,3-benzodioxol-5-ylmethyl)-2-(1H-indol-3-yl)ethanamine?
The IUPAC name of N,N-bis(1,3-benzodioxol-5-ylmethyl)-2-(1H-indol-3-yl)ethanamine (CID 53494673) is N,N-bis(1,3-benzodioxol-5-ylmethyl)-2-(1H-indol-3-yl)ethanamine.
What is the SMILES notation for N,N-bis(1,3-benzodioxol-5-ylmethyl)-2-(1H-indol-3-yl)ethanamine?
The canonical SMILES for N,N-bis(1,3-benzodioxol-5-ylmethyl)-2-(1H-indol-3-yl)ethanamine is c1ccc2c(CCN(Cc3ccc4c(c3)OCO4)Cc3ccc4c(c3)OCO4)c[nH]c2c1.
What is the InChIKey of N,N-bis(1,3-benzodioxol-5-ylmethyl)-2-(1H-indol-3-yl)ethanamine?
The InChIKey is IQJNZQKNJBINHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N2O4/c1-2-4-22-21(3-1)20(13-27-22)9-10-28(14-18-5-7-23-25(11-18)31-16-29-23)15-19-6-8-24-26(12-19)32-17-30-24/h1-8,11-13,27H,9-10,14-17H2.
What are the key properties of N,N-bis(1,3-benzodioxol-5-ylmethyl)-2-(1H-indol-3-yl)ethanamine?
N,N-bis(1,3-benzodioxol-5-ylmethyl)-2-(1H-indol-3-yl)ethanamine has a molecular weight of 428.49 g/mol, XLogP of 4.87, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-bis(1,3-benzodioxol-5-ylmethyl)-2-(1H-indol-3-yl)ethanamine is sourced from PubChem (CID 53494673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).