1-[(1-benzyltriazol-4-yl)methyl]-3-[[1-[(1-benzyltriazol-4-yl)methyl]-2-methylindol-3-yl]-phenylmethyl]-2-methylindole

C45H40N8 — CID 44583480

IUPAC1-[(1-benzyltriazol-4-yl)methyl]-3-[[1-[(1-benzyltriazol-4-yl)methyl]-2-methylindol-3-yl]-phenylmethyl]-2-methylindole
SMILESCc1c(C(c2ccccc2)c2c(C)n(Cc3cn(Cc4ccccc4)nn3)c3ccccc23)c2ccccc2n1Cc1cn(Cc2ccccc2)nn1
InChIInChI=1S/C45H40N8/c1-32-43(39-22-12-14-24-41(39)52(32)30-37-28-50(48-46-37)26-34-16-6-3-7-17-34)45(36-20-10-5-11-21-36)44-33(2)53(42-25-15-13-23-40(42)44)31-38-29-51(49-47-38)27-35-18-8-4-9-19-35/h3-25,28-29,45H,26-27,30-31H2,1-2H3
InChIKeyRQXCEMGDTAIVLC-UHFFFAOYSA-N
MW692.87 g/mol
LogP8.77
Rot. Bonds11

About 1-[(1-benzyltriazol-4-yl)methyl]-3-[[1-[(1-benzyltriazol-4-yl)methyl]-2-methylindol-3-yl]-phenylmethyl]-2-methylindole

1-[(1-benzyltriazol-4-yl)methyl]-3-[[1-[(1-benzyltriazol-4-yl)methyl]-2-methylindol-3-yl]-phenylmethyl]-2-methylindole (PubChem CID 44583480) has the molecular formula C45H40N8 and a molecular weight of 692.87 g/mol. Its IUPAC name is 1-[(1-benzyltriazol-4-yl)methyl]-3-[[1-[(1-benzyltriazol-4-yl)methyl]-2-methylindol-3-yl]-phenylmethyl]-2-methylindole.

Molecular Properties

Compound Name1-[(1-benzyltriazol-4-yl)methyl]-3-[[1-[(1-benzyltriazol-4-yl)methyl]-2-methylindol-3-yl]-phenylmethyl]-2-methylindole
PubChem CID44583480
Molecular FormulaC45H40N8
Molecular Weight692.87 g/mol
Exact Mass692.34
IUPAC Name1-[(1-benzyltriazol-4-yl)methyl]-3-[[1-[(1-benzyltriazol-4-yl)methyl]-2-methylindol-3-yl]-phenylmethyl]-2-methylindole
SMILESCc1c(C(c2ccccc2)c2c(C)n(Cc3cn(Cc4ccccc4)nn3)c3ccccc23)c2ccccc2n1Cc1cn(Cc2ccccc2)nn1
InChIInChI=1S/C45H40N8/c1-32-43(39-22-12-14-24-41(39)52(32)30-37-28-50(48-46-37)26-34-16-6-3-7-17-34)45(36-20-10-5-11-21-36)44-33(2)53(42-25-15-13-23-40(42)44)31-38-29-51(49-47-38)27-35-18-8-4-9-19-35/h3-25,28-29,45H,26-27,30-31H2,1-2H3
InChIKeyRQXCEMGDTAIVLC-UHFFFAOYSA-N
XLogP8.77
TPSA71.28 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500692.87
LogP ≤ 58.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(1-benzyltriazol-4-yl)methyl]-3-[[1-[(1-benzyltriazol-4-yl)methyl]-2-methylindol-3-yl]-phenylmethyl]-2-methylindole?
The IUPAC name of 1-[(1-benzyltriazol-4-yl)methyl]-3-[[1-[(1-benzyltriazol-4-yl)methyl]-2-methylindol-3-yl]-phenylmethyl]-2-methylindole (CID 44583480) is 1-[(1-benzyltriazol-4-yl)methyl]-3-[[1-[(1-benzyltriazol-4-yl)methyl]-2-methylindol-3-yl]-phenylmethyl]-2-methylindole.
What is the SMILES notation for 1-[(1-benzyltriazol-4-yl)methyl]-3-[[1-[(1-benzyltriazol-4-yl)methyl]-2-methylindol-3-yl]-phenylmethyl]-2-methylindole?
The canonical SMILES for 1-[(1-benzyltriazol-4-yl)methyl]-3-[[1-[(1-benzyltriazol-4-yl)methyl]-2-methylindol-3-yl]-phenylmethyl]-2-methylindole is Cc1c(C(c2ccccc2)c2c(C)n(Cc3cn(Cc4ccccc4)nn3)c3ccccc23)c2ccccc2n1Cc1cn(Cc2ccccc2)nn1.
What is the InChIKey of 1-[(1-benzyltriazol-4-yl)methyl]-3-[[1-[(1-benzyltriazol-4-yl)methyl]-2-methylindol-3-yl]-phenylmethyl]-2-methylindole?
The InChIKey is RQXCEMGDTAIVLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H40N8/c1-32-43(39-22-12-14-24-41(39)52(32)30-37-28-50(48-46-37)26-34-16-6-3-7-17-34)45(36-20-10-5-11-21-36)44-33(2)53(42-25-15-13-23-40(42)44)31-38-29-51(49-47-38)27-35-18-8-4-9-19-35/h3-25,28-29,45H,26-27,30-31H2,1-2H3.
What are the key properties of 1-[(1-benzyltriazol-4-yl)methyl]-3-[[1-[(1-benzyltriazol-4-yl)methyl]-2-methylindol-3-yl]-phenylmethyl]-2-methylindole?
1-[(1-benzyltriazol-4-yl)methyl]-3-[[1-[(1-benzyltriazol-4-yl)methyl]-2-methylindol-3-yl]-phenylmethyl]-2-methylindole has a molecular weight of 692.87 g/mol, XLogP of 8.77, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1-benzyltriazol-4-yl)methyl]-3-[[1-[(1-benzyltriazol-4-yl)methyl]-2-methylindol-3-yl]-phenylmethyl]-2-methylindole is sourced from PubChem (CID 44583480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).