3-[anthracen-9-yl(1H-indol-3-yl)methyl]-1H-indole

C31H22N2 — CID 73351909

IUPAC3-[anthracen-9-yl(1H-indol-3-yl)methyl]-1H-indole
SMILESc1ccc2c(C(c3c[nH]c4ccccc34)c3c[nH]c4ccccc34)c3ccccc3cc2c1
InChIInChI=1S/C31H22N2/c1-3-11-22-20(9-1)17-21-10-2-4-12-23(21)30(22)31(26-18-32-28-15-7-5-13-24(26)28)27-19-33-29-16-8-6-14-25(27)29/h1-19,31-33H
InChIKeyRSZLRQUBNOSTIP-UHFFFAOYSA-N
MW422.53 g/mol
LogP8.14
Rot. Bonds3

About 3-[anthracen-9-yl(1H-indol-3-yl)methyl]-1H-indole

3-[anthracen-9-yl(1H-indol-3-yl)methyl]-1H-indole (PubChem CID 73351909) has the molecular formula C31H22N2 and a molecular weight of 422.53 g/mol. Its IUPAC name is 3-[anthracen-9-yl(1H-indol-3-yl)methyl]-1H-indole.

Molecular Properties

Compound Name3-[anthracen-9-yl(1H-indol-3-yl)methyl]-1H-indole
PubChem CID73351909
Molecular FormulaC31H22N2
Molecular Weight422.53 g/mol
Exact Mass422.18
IUPAC Name3-[anthracen-9-yl(1H-indol-3-yl)methyl]-1H-indole
SMILESc1ccc2c(C(c3c[nH]c4ccccc34)c3c[nH]c4ccccc34)c3ccccc3cc2c1
InChIInChI=1S/C31H22N2/c1-3-11-22-20(9-1)17-21-10-2-4-12-23(21)30(22)31(26-18-32-28-15-7-5-13-24(26)28)27-19-33-29-16-8-6-14-25(27)29/h1-19,31-33H
InChIKeyRSZLRQUBNOSTIP-UHFFFAOYSA-N
XLogP8.14
TPSA31.58 Ų
H-Bond Donors2
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.53
LogP ≤ 58.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[anthracen-9-yl(1H-indol-3-yl)methyl]-1H-indole?
The IUPAC name of 3-[anthracen-9-yl(1H-indol-3-yl)methyl]-1H-indole (CID 73351909) is 3-[anthracen-9-yl(1H-indol-3-yl)methyl]-1H-indole.
What is the SMILES notation for 3-[anthracen-9-yl(1H-indol-3-yl)methyl]-1H-indole?
The canonical SMILES for 3-[anthracen-9-yl(1H-indol-3-yl)methyl]-1H-indole is c1ccc2c(C(c3c[nH]c4ccccc34)c3c[nH]c4ccccc34)c3ccccc3cc2c1.
What is the InChIKey of 3-[anthracen-9-yl(1H-indol-3-yl)methyl]-1H-indole?
The InChIKey is RSZLRQUBNOSTIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H22N2/c1-3-11-22-20(9-1)17-21-10-2-4-12-23(21)30(22)31(26-18-32-28-15-7-5-13-24(26)28)27-19-33-29-16-8-6-14-25(27)29/h1-19,31-33H.
What are the key properties of 3-[anthracen-9-yl(1H-indol-3-yl)methyl]-1H-indole?
3-[anthracen-9-yl(1H-indol-3-yl)methyl]-1H-indole has a molecular weight of 422.53 g/mol, XLogP of 8.14, 3 rotatable bonds, 2 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[anthracen-9-yl(1H-indol-3-yl)methyl]-1H-indole is sourced from PubChem (CID 73351909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).