4-[1H-indol-3-yl-(N-methylanilino)methyl]-2-methoxyphenol

C23H22N2O2 — CID 139222614

IUPAC4-[1H-indol-3-yl-(N-methylanilino)methyl]-2-methoxyphenol
SMILESCOc1cc(C(c2c[nH]c3ccccc23)N(C)c2ccccc2)ccc1O
InChIInChI=1S/C23H22N2O2/c1-25(17-8-4-3-5-9-17)23(16-12-13-21(26)22(14-16)27-2)19-15-24-20-11-7-6-10-18(19)20/h3-15,23-24,26H,1-2H3
InChIKeyZZKVEJFOIGUFIU-UHFFFAOYSA-N
MW358.44 g/mol
LogP5.11
Rot. Bonds5

About 4-[1H-indol-3-yl-(N-methylanilino)methyl]-2-methoxyphenol

4-[1H-indol-3-yl-(N-methylanilino)methyl]-2-methoxyphenol (PubChem CID 139222614) has the molecular formula C23H22N2O2 and a molecular weight of 358.44 g/mol. Its IUPAC name is 4-[1H-indol-3-yl-(N-methylanilino)methyl]-2-methoxyphenol.

Molecular Properties

Compound Name4-[1H-indol-3-yl-(N-methylanilino)methyl]-2-methoxyphenol
PubChem CID139222614
Molecular FormulaC23H22N2O2
Molecular Weight358.44 g/mol
Exact Mass358.17
IUPAC Name4-[1H-indol-3-yl-(N-methylanilino)methyl]-2-methoxyphenol
SMILESCOc1cc(C(c2c[nH]c3ccccc23)N(C)c2ccccc2)ccc1O
InChIInChI=1S/C23H22N2O2/c1-25(17-8-4-3-5-9-17)23(16-12-13-21(26)22(14-16)27-2)19-15-24-20-11-7-6-10-18(19)20/h3-15,23-24,26H,1-2H3
InChIKeyZZKVEJFOIGUFIU-UHFFFAOYSA-N
XLogP5.11
TPSA48.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.44
LogP ≤ 55.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[1H-indol-3-yl-(N-methylanilino)methyl]-2-methoxyphenol?
The IUPAC name of 4-[1H-indol-3-yl-(N-methylanilino)methyl]-2-methoxyphenol (CID 139222614) is 4-[1H-indol-3-yl-(N-methylanilino)methyl]-2-methoxyphenol.
What is the SMILES notation for 4-[1H-indol-3-yl-(N-methylanilino)methyl]-2-methoxyphenol?
The canonical SMILES for 4-[1H-indol-3-yl-(N-methylanilino)methyl]-2-methoxyphenol is COc1cc(C(c2c[nH]c3ccccc23)N(C)c2ccccc2)ccc1O.
What is the InChIKey of 4-[1H-indol-3-yl-(N-methylanilino)methyl]-2-methoxyphenol?
The InChIKey is ZZKVEJFOIGUFIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N2O2/c1-25(17-8-4-3-5-9-17)23(16-12-13-21(26)22(14-16)27-2)19-15-24-20-11-7-6-10-18(19)20/h3-15,23-24,26H,1-2H3.
What are the key properties of 4-[1H-indol-3-yl-(N-methylanilino)methyl]-2-methoxyphenol?
4-[1H-indol-3-yl-(N-methylanilino)methyl]-2-methoxyphenol has a molecular weight of 358.44 g/mol, XLogP of 5.11, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1H-indol-3-yl-(N-methylanilino)methyl]-2-methoxyphenol is sourced from PubChem (CID 139222614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).