4-[1,3-benzodioxol-5-yl(1H-indol-3-yl)methyl]-N-methylaniline

C23H20N2O2 — CID 134960682

IUPAC4-[1,3-benzodioxol-5-yl(1H-indol-3-yl)methyl]-N-methylaniline
SMILESCNc1ccc(C(c2ccc3c(c2)OCO3)c2c[nH]c3ccccc23)cc1
InChIInChI=1S/C23H20N2O2/c1-24-17-9-6-15(7-10-17)23(16-8-11-21-22(12-16)27-14-26-21)19-13-25-20-5-3-2-4-18(19)20/h2-13,23-25H,14H2,1H3
InChIKeyODRVWPPBDLMSIH-UHFFFAOYSA-N
MW356.43 g/mol
LogP5.12
Rot. Bonds4

About 4-[1,3-benzodioxol-5-yl(1H-indol-3-yl)methyl]-N-methylaniline

4-[1,3-benzodioxol-5-yl(1H-indol-3-yl)methyl]-N-methylaniline (PubChem CID 134960682) has the molecular formula C23H20N2O2 and a molecular weight of 356.43 g/mol. Its IUPAC name is 4-[1,3-benzodioxol-5-yl(1H-indol-3-yl)methyl]-N-methylaniline.

Molecular Properties

Compound Name4-[1,3-benzodioxol-5-yl(1H-indol-3-yl)methyl]-N-methylaniline
PubChem CID134960682
Molecular FormulaC23H20N2O2
Molecular Weight356.43 g/mol
Exact Mass356.15
IUPAC Name4-[1,3-benzodioxol-5-yl(1H-indol-3-yl)methyl]-N-methylaniline
SMILESCNc1ccc(C(c2ccc3c(c2)OCO3)c2c[nH]c3ccccc23)cc1
InChIInChI=1S/C23H20N2O2/c1-24-17-9-6-15(7-10-17)23(16-8-11-21-22(12-16)27-14-26-21)19-13-25-20-5-3-2-4-18(19)20/h2-13,23-25H,14H2,1H3
InChIKeyODRVWPPBDLMSIH-UHFFFAOYSA-N
XLogP5.12
TPSA46.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.43
LogP ≤ 55.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

[(2R)-2-(1,3-benzodioxol-5-yl)-2-(1H-indol-3-yl)ethyl]azanium
CID 8022812
4-[1H-indol-3-yl(naphthalen-1-yl)methyl]-N-methylaniline
CID 134960683
(2S)-N-(1,3-benzodioxol-5-yl)-2-[[(2R)-2-[4-(dimethylamino)phenyl]-2-(1H-indol-3-yl)ethyl]amino]propanamide
CID 41042249
1-(1,3-benzodioxol-5-yl)-3-(1H-indol-3-yl)urea
CID 7616079
7-[bis(1H-indol-3-yl)methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one
CID 154709539
3-[bis(4-methoxyphenyl)methyl]-1H-indole
CID 4102319
3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(1H-indol-3-yl)propanoic acid
CID 42656837
3-[amino(1H-indol-3-yl)methyl]-N-methylaniline
CID 116936685
ethyl 4-[(3R)-3-(1,3-benzodioxol-5-yl)-3-(1H-indol-3-yl)propanoyl]piperazine-1-carboxylate
CID 93122139
3-(1,3-benzodioxol-5-yl)-3-(1H-indol-3-yl)-N-(2-piperidin-1-ylethyl)propanamide
CID 46131354
1-(1,3-benzodioxol-5-yl)-3-(1H-indole-3-carbonylamino)urea
CID 17270202
(3S)-N-(1,3-benzodioxol-5-ylmethyl)-3-(3,4-dichlorophenyl)-3-(1H-indol-3-yl)propanamide
CID 93122632

Frequently Asked Questions

What is the IUPAC name of 4-[1,3-benzodioxol-5-yl(1H-indol-3-yl)methyl]-N-methylaniline?
The IUPAC name of 4-[1,3-benzodioxol-5-yl(1H-indol-3-yl)methyl]-N-methylaniline (CID 134960682) is 4-[1,3-benzodioxol-5-yl(1H-indol-3-yl)methyl]-N-methylaniline.
What is the SMILES notation for 4-[1,3-benzodioxol-5-yl(1H-indol-3-yl)methyl]-N-methylaniline?
The canonical SMILES for 4-[1,3-benzodioxol-5-yl(1H-indol-3-yl)methyl]-N-methylaniline is CNc1ccc(C(c2ccc3c(c2)OCO3)c2c[nH]c3ccccc23)cc1.
What is the InChIKey of 4-[1,3-benzodioxol-5-yl(1H-indol-3-yl)methyl]-N-methylaniline?
The InChIKey is ODRVWPPBDLMSIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N2O2/c1-24-17-9-6-15(7-10-17)23(16-8-11-21-22(12-16)27-14-26-21)19-13-25-20-5-3-2-4-18(19)20/h2-13,23-25H,14H2,1H3.
What are the key properties of 4-[1,3-benzodioxol-5-yl(1H-indol-3-yl)methyl]-N-methylaniline?
4-[1,3-benzodioxol-5-yl(1H-indol-3-yl)methyl]-N-methylaniline has a molecular weight of 356.43 g/mol, XLogP of 5.12, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1,3-benzodioxol-5-yl(1H-indol-3-yl)methyl]-N-methylaniline is sourced from PubChem (CID 134960682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).