2-[3-[bis(1H-indol-3-yl)methyl]phenoxy]aniline

C29H23N3O — CID 171348811

IUPAC2-[3-[bis(1H-indol-3-yl)methyl]phenoxy]aniline
SMILESNc1ccccc1Oc1cccc(C(c2c[nH]c3ccccc23)c2c[nH]c3ccccc23)c1
InChIInChI=1S/C29H23N3O/c30-25-12-3-6-15-28(25)33-20-9-7-8-19(16-20)29(23-17-31-26-13-4-1-10-21(23)26)24-18-32-27-14-5-2-11-22(24)27/h1-18,29,31-32H,30H2
InChIKeyKNLGSQGVIWQGCO-UHFFFAOYSA-N
MW429.52 g/mol
LogP7.20
Rot. Bonds5

About 2-[3-[bis(1H-indol-3-yl)methyl]phenoxy]aniline

2-[3-[bis(1H-indol-3-yl)methyl]phenoxy]aniline (PubChem CID 171348811) has the molecular formula C29H23N3O and a molecular weight of 429.52 g/mol. Its IUPAC name is 2-[3-[bis(1H-indol-3-yl)methyl]phenoxy]aniline.

Molecular Properties

Compound Name2-[3-[bis(1H-indol-3-yl)methyl]phenoxy]aniline
PubChem CID171348811
Molecular FormulaC29H23N3O
Molecular Weight429.52 g/mol
Exact Mass429.18
IUPAC Name2-[3-[bis(1H-indol-3-yl)methyl]phenoxy]aniline
SMILESNc1ccccc1Oc1cccc(C(c2c[nH]c3ccccc23)c2c[nH]c3ccccc23)c1
InChIInChI=1S/C29H23N3O/c30-25-12-3-6-15-28(25)33-20-9-7-8-19(16-20)29(23-17-31-26-13-4-1-10-21(23)26)24-18-32-27-14-5-2-11-22(24)27/h1-18,29,31-32H,30H2
InChIKeyKNLGSQGVIWQGCO-UHFFFAOYSA-N
XLogP7.20
TPSA66.83 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.52
LogP ≤ 57.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[bis(1H-indol-3-yl)methyl]phenoxy]aniline?
The IUPAC name of 2-[3-[bis(1H-indol-3-yl)methyl]phenoxy]aniline (CID 171348811) is 2-[3-[bis(1H-indol-3-yl)methyl]phenoxy]aniline.
What is the SMILES notation for 2-[3-[bis(1H-indol-3-yl)methyl]phenoxy]aniline?
The canonical SMILES for 2-[3-[bis(1H-indol-3-yl)methyl]phenoxy]aniline is Nc1ccccc1Oc1cccc(C(c2c[nH]c3ccccc23)c2c[nH]c3ccccc23)c1.
What is the InChIKey of 2-[3-[bis(1H-indol-3-yl)methyl]phenoxy]aniline?
The InChIKey is KNLGSQGVIWQGCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23N3O/c30-25-12-3-6-15-28(25)33-20-9-7-8-19(16-20)29(23-17-31-26-13-4-1-10-21(23)26)24-18-32-27-14-5-2-11-22(24)27/h1-18,29,31-32H,30H2.
What are the key properties of 2-[3-[bis(1H-indol-3-yl)methyl]phenoxy]aniline?
2-[3-[bis(1H-indol-3-yl)methyl]phenoxy]aniline has a molecular weight of 429.52 g/mol, XLogP of 7.20, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[bis(1H-indol-3-yl)methyl]phenoxy]aniline is sourced from PubChem (CID 171348811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).