1-[(1-benzyltriazol-4-yl)methyl]-3-[[1-[(1-benzyltriazol-4-yl)methyl]-5-bromoindol-3-yl]-phenylmethyl]-5-bromoindole

C43H34Br2N8 — CID 44583477

IUPAC1-[(1-benzyltriazol-4-yl)methyl]-3-[[1-[(1-benzyltriazol-4-yl)methyl]-5-bromoindol-3-yl]-phenylmethyl]-5-bromoindole
SMILESBrc1ccc2c(c1)c(C(c1ccccc1)c1cn(Cc3cn(Cc4ccccc4)nn3)c3ccc(Br)cc13)cn2Cc1cn(Cc2ccccc2)nn1
InChIInChI=1S/C43H34Br2N8/c44-33-16-18-41-37(20-33)39(28-50(41)24-35-26-52(48-46-35)22-30-10-4-1-5-11-30)43(32-14-8-3-9-15-32)40-29-51(42-19-17-34(45)21-38(40)42)25-36-27-53(49-47-36)23-31-12-6-2-7-13-31/h1-21,26-29,43H,22-25H2
InChIKeyPQBDOERDRWIZSH-UHFFFAOYSA-N
MW822.61 g/mol
LogP9.68
Rot. Bonds11

About 1-[(1-benzyltriazol-4-yl)methyl]-3-[[1-[(1-benzyltriazol-4-yl)methyl]-5-bromoindol-3-yl]-phenylmethyl]-5-bromoindole

1-[(1-benzyltriazol-4-yl)methyl]-3-[[1-[(1-benzyltriazol-4-yl)methyl]-5-bromoindol-3-yl]-phenylmethyl]-5-bromoindole (PubChem CID 44583477) has the molecular formula C43H34Br2N8 and a molecular weight of 822.61 g/mol. Its IUPAC name is 1-[(1-benzyltriazol-4-yl)methyl]-3-[[1-[(1-benzyltriazol-4-yl)methyl]-5-bromoindol-3-yl]-phenylmethyl]-5-bromoindole.

Molecular Properties

Compound Name1-[(1-benzyltriazol-4-yl)methyl]-3-[[1-[(1-benzyltriazol-4-yl)methyl]-5-bromoindol-3-yl]-phenylmethyl]-5-bromoindole
PubChem CID44583477
Molecular FormulaC43H34Br2N8
Molecular Weight822.61 g/mol
Exact Mass820.13
IUPAC Name1-[(1-benzyltriazol-4-yl)methyl]-3-[[1-[(1-benzyltriazol-4-yl)methyl]-5-bromoindol-3-yl]-phenylmethyl]-5-bromoindole
SMILESBrc1ccc2c(c1)c(C(c1ccccc1)c1cn(Cc3cn(Cc4ccccc4)nn3)c3ccc(Br)cc13)cn2Cc1cn(Cc2ccccc2)nn1
InChIInChI=1S/C43H34Br2N8/c44-33-16-18-41-37(20-33)39(28-50(41)24-35-26-52(48-46-35)22-30-10-4-1-5-11-30)43(32-14-8-3-9-15-32)40-29-51(42-19-17-34(45)21-38(40)42)25-36-27-53(49-47-36)23-31-12-6-2-7-13-31/h1-21,26-29,43H,22-25H2
InChIKeyPQBDOERDRWIZSH-UHFFFAOYSA-N
XLogP9.68
TPSA71.28 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500822.61
LogP ≤ 59.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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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]-5-bromoindol-3-yl]-phenylmethyl]-5-bromoindole?
The IUPAC name of 1-[(1-benzyltriazol-4-yl)methyl]-3-[[1-[(1-benzyltriazol-4-yl)methyl]-5-bromoindol-3-yl]-phenylmethyl]-5-bromoindole (CID 44583477) is 1-[(1-benzyltriazol-4-yl)methyl]-3-[[1-[(1-benzyltriazol-4-yl)methyl]-5-bromoindol-3-yl]-phenylmethyl]-5-bromoindole.
What is the SMILES notation for 1-[(1-benzyltriazol-4-yl)methyl]-3-[[1-[(1-benzyltriazol-4-yl)methyl]-5-bromoindol-3-yl]-phenylmethyl]-5-bromoindole?
The canonical SMILES for 1-[(1-benzyltriazol-4-yl)methyl]-3-[[1-[(1-benzyltriazol-4-yl)methyl]-5-bromoindol-3-yl]-phenylmethyl]-5-bromoindole is Brc1ccc2c(c1)c(C(c1ccccc1)c1cn(Cc3cn(Cc4ccccc4)nn3)c3ccc(Br)cc13)cn2Cc1cn(Cc2ccccc2)nn1.
What is the InChIKey of 1-[(1-benzyltriazol-4-yl)methyl]-3-[[1-[(1-benzyltriazol-4-yl)methyl]-5-bromoindol-3-yl]-phenylmethyl]-5-bromoindole?
The InChIKey is PQBDOERDRWIZSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H34Br2N8/c44-33-16-18-41-37(20-33)39(28-50(41)24-35-26-52(48-46-35)22-30-10-4-1-5-11-30)43(32-14-8-3-9-15-32)40-29-51(42-19-17-34(45)21-38(40)42)25-36-27-53(49-47-36)23-31-12-6-2-7-13-31/h1-21,26-29,43H,22-25H2.
What are the key properties of 1-[(1-benzyltriazol-4-yl)methyl]-3-[[1-[(1-benzyltriazol-4-yl)methyl]-5-bromoindol-3-yl]-phenylmethyl]-5-bromoindole?
1-[(1-benzyltriazol-4-yl)methyl]-3-[[1-[(1-benzyltriazol-4-yl)methyl]-5-bromoindol-3-yl]-phenylmethyl]-5-bromoindole has a molecular weight of 822.61 g/mol, XLogP of 9.68, 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]-5-bromoindol-3-yl]-phenylmethyl]-5-bromoindole is sourced from PubChem (CID 44583477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).