2-[3-[bis(5-chloro-1H-indol-3-yl)methyl]phenoxy]aniline

C29H21Cl2N3O — CID 171346004

IUPAC2-[3-[bis(5-chloro-1H-indol-3-yl)methyl]phenoxy]aniline
SMILESNc1ccccc1Oc1cccc(C(c2c[nH]c3ccc(Cl)cc23)c2c[nH]c3ccc(Cl)cc23)c1
InChIInChI=1S/C29H21Cl2N3O/c30-18-8-10-26-21(13-18)23(15-33-26)29(24-16-34-27-11-9-19(31)14-22(24)27)17-4-3-5-20(12-17)35-28-7-2-1-6-25(28)32/h1-16,29,33-34H,32H2
InChIKeyDEQSDLQLVHWIBZ-UHFFFAOYSA-N
MW498.41 g/mol
LogP8.51
Rot. Bonds5

About 2-[3-[bis(5-chloro-1H-indol-3-yl)methyl]phenoxy]aniline

2-[3-[bis(5-chloro-1H-indol-3-yl)methyl]phenoxy]aniline (PubChem CID 171346004) has the molecular formula C29H21Cl2N3O and a molecular weight of 498.41 g/mol. Its IUPAC name is 2-[3-[bis(5-chloro-1H-indol-3-yl)methyl]phenoxy]aniline.

Molecular Properties

Compound Name2-[3-[bis(5-chloro-1H-indol-3-yl)methyl]phenoxy]aniline
PubChem CID171346004
Molecular FormulaC29H21Cl2N3O
Molecular Weight498.41 g/mol
Exact Mass497.11
IUPAC Name2-[3-[bis(5-chloro-1H-indol-3-yl)methyl]phenoxy]aniline
SMILESNc1ccccc1Oc1cccc(C(c2c[nH]c3ccc(Cl)cc23)c2c[nH]c3ccc(Cl)cc23)c1
InChIInChI=1S/C29H21Cl2N3O/c30-18-8-10-26-21(13-18)23(15-33-26)29(24-16-34-27-11-9-19(31)14-22(24)27)17-4-3-5-20(12-17)35-28-7-2-1-6-25(28)32/h1-16,29,33-34H,32H2
InChIKeyDEQSDLQLVHWIBZ-UHFFFAOYSA-N
XLogP8.51
TPSA66.83 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.41
LogP ≤ 58.51
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(5-chloro-1H-indol-3-yl)methyl]phenoxy]aniline?
The IUPAC name of 2-[3-[bis(5-chloro-1H-indol-3-yl)methyl]phenoxy]aniline (CID 171346004) is 2-[3-[bis(5-chloro-1H-indol-3-yl)methyl]phenoxy]aniline.
What is the SMILES notation for 2-[3-[bis(5-chloro-1H-indol-3-yl)methyl]phenoxy]aniline?
The canonical SMILES for 2-[3-[bis(5-chloro-1H-indol-3-yl)methyl]phenoxy]aniline is Nc1ccccc1Oc1cccc(C(c2c[nH]c3ccc(Cl)cc23)c2c[nH]c3ccc(Cl)cc23)c1.
What is the InChIKey of 2-[3-[bis(5-chloro-1H-indol-3-yl)methyl]phenoxy]aniline?
The InChIKey is DEQSDLQLVHWIBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H21Cl2N3O/c30-18-8-10-26-21(13-18)23(15-33-26)29(24-16-34-27-11-9-19(31)14-22(24)27)17-4-3-5-20(12-17)35-28-7-2-1-6-25(28)32/h1-16,29,33-34H,32H2.
What are the key properties of 2-[3-[bis(5-chloro-1H-indol-3-yl)methyl]phenoxy]aniline?
2-[3-[bis(5-chloro-1H-indol-3-yl)methyl]phenoxy]aniline has a molecular weight of 498.41 g/mol, XLogP of 8.51, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[bis(5-chloro-1H-indol-3-yl)methyl]phenoxy]aniline is sourced from PubChem (CID 171346004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).