1-N-[2-(6-methoxy-1H-indol-3-yl)ethyl]-2-methylbenzene-1,4-diamine

C18H21N3O — CID 143202760

IUPAC1-N-[2-(6-methoxy-1H-indol-3-yl)ethyl]-2-methylbenzene-1,4-diamine
SMILESCOc1ccc2c(CCNc3ccc(N)cc3C)c[nH]c2c1
InChIInChI=1S/C18H21N3O/c1-12-9-14(19)3-6-17(12)20-8-7-13-11-21-18-10-15(22-2)4-5-16(13)18/h3-6,9-11,20-21H,7-8,19H2,1-2H3
InChIKeyGXJBOIRYDUCJAJ-UHFFFAOYSA-N
MW295.39 g/mol
LogP3.72
Rot. Bonds5

About 1-N-[2-(6-methoxy-1H-indol-3-yl)ethyl]-2-methylbenzene-1,4-diamine

1-N-[2-(6-methoxy-1H-indol-3-yl)ethyl]-2-methylbenzene-1,4-diamine (PubChem CID 143202760) has the molecular formula C18H21N3O and a molecular weight of 295.39 g/mol. Its IUPAC name is 1-N-[2-(6-methoxy-1H-indol-3-yl)ethyl]-2-methylbenzene-1,4-diamine.

Molecular Properties

Compound Name1-N-[2-(6-methoxy-1H-indol-3-yl)ethyl]-2-methylbenzene-1,4-diamine
PubChem CID143202760
Molecular FormulaC18H21N3O
Molecular Weight295.39 g/mol
Exact Mass295.17
IUPAC Name1-N-[2-(6-methoxy-1H-indol-3-yl)ethyl]-2-methylbenzene-1,4-diamine
SMILESCOc1ccc2c(CCNc3ccc(N)cc3C)c[nH]c2c1
InChIInChI=1S/C18H21N3O/c1-12-9-14(19)3-6-17(12)20-8-7-13-11-21-18-10-15(22-2)4-5-16(13)18/h3-6,9-11,20-21H,7-8,19H2,1-2H3
InChIKeyGXJBOIRYDUCJAJ-UHFFFAOYSA-N
XLogP3.72
TPSA63.07 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.39
LogP ≤ 53.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-N-[2-(6-methoxy-1H-indol-3-yl)ethyl]-2-methylbenzene-1,4-diamine?
The IUPAC name of 1-N-[2-(6-methoxy-1H-indol-3-yl)ethyl]-2-methylbenzene-1,4-diamine (CID 143202760) is 1-N-[2-(6-methoxy-1H-indol-3-yl)ethyl]-2-methylbenzene-1,4-diamine.
What is the SMILES notation for 1-N-[2-(6-methoxy-1H-indol-3-yl)ethyl]-2-methylbenzene-1,4-diamine?
The canonical SMILES for 1-N-[2-(6-methoxy-1H-indol-3-yl)ethyl]-2-methylbenzene-1,4-diamine is COc1ccc2c(CCNc3ccc(N)cc3C)c[nH]c2c1.
What is the InChIKey of 1-N-[2-(6-methoxy-1H-indol-3-yl)ethyl]-2-methylbenzene-1,4-diamine?
The InChIKey is GXJBOIRYDUCJAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O/c1-12-9-14(19)3-6-17(12)20-8-7-13-11-21-18-10-15(22-2)4-5-16(13)18/h3-6,9-11,20-21H,7-8,19H2,1-2H3.
What are the key properties of 1-N-[2-(6-methoxy-1H-indol-3-yl)ethyl]-2-methylbenzene-1,4-diamine?
1-N-[2-(6-methoxy-1H-indol-3-yl)ethyl]-2-methylbenzene-1,4-diamine has a molecular weight of 295.39 g/mol, XLogP of 3.72, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[2-(6-methoxy-1H-indol-3-yl)ethyl]-2-methylbenzene-1,4-diamine is sourced from PubChem (CID 143202760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).