3-benzyl-1-methyl-2-phenyl-5-[4-(2H-tetrazol-5-ylmethoxy)phenyl]indole

C30H25N5O — CID 11488259

IUPAC3-benzyl-1-methyl-2-phenyl-5-[4-(2H-tetrazol-5-ylmethoxy)phenyl]indole
SMILESCn1c(-c2ccccc2)c(Cc2ccccc2)c2cc(-c3ccc(OCc4nn[nH]n4)cc3)ccc21
InChIInChI=1S/C30H25N5O/c1-35-28-17-14-24(22-12-15-25(16-13-22)36-20-29-31-33-34-32-29)19-26(28)27(18-21-8-4-2-5-9-21)30(35)23-10-6-3-7-11-23/h2-17,19H,18,20H2,1H3,(H,31,32,33,34)
InChIKeyAUCKOIMEGPVRAO-UHFFFAOYSA-N
MW471.56 g/mol
LogP6.20
Rot. Bonds7

About 3-benzyl-1-methyl-2-phenyl-5-[4-(2H-tetrazol-5-ylmethoxy)phenyl]indole

3-benzyl-1-methyl-2-phenyl-5-[4-(2H-tetrazol-5-ylmethoxy)phenyl]indole (PubChem CID 11488259) has the molecular formula C30H25N5O and a molecular weight of 471.56 g/mol. Its IUPAC name is 3-benzyl-1-methyl-2-phenyl-5-[4-(2H-tetrazol-5-ylmethoxy)phenyl]indole.

Molecular Properties

Compound Name3-benzyl-1-methyl-2-phenyl-5-[4-(2H-tetrazol-5-ylmethoxy)phenyl]indole
PubChem CID11488259
Molecular FormulaC30H25N5O
Molecular Weight471.56 g/mol
Exact Mass471.21
IUPAC Name3-benzyl-1-methyl-2-phenyl-5-[4-(2H-tetrazol-5-ylmethoxy)phenyl]indole
SMILESCn1c(-c2ccccc2)c(Cc2ccccc2)c2cc(-c3ccc(OCc4nn[nH]n4)cc3)ccc21
InChIInChI=1S/C30H25N5O/c1-35-28-17-14-24(22-12-15-25(16-13-22)36-20-29-31-33-34-32-29)19-26(28)27(18-21-8-4-2-5-9-21)30(35)23-10-6-3-7-11-23/h2-17,19H,18,20H2,1H3,(H,31,32,33,34)
InChIKeyAUCKOIMEGPVRAO-UHFFFAOYSA-N
XLogP6.20
TPSA68.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.56
LogP ≤ 56.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-benzyl-1-methyl-2-phenyl-5-[4-(2H-tetrazol-5-ylmethoxy)phenyl]indole?
The IUPAC name of 3-benzyl-1-methyl-2-phenyl-5-[4-(2H-tetrazol-5-ylmethoxy)phenyl]indole (CID 11488259) is 3-benzyl-1-methyl-2-phenyl-5-[4-(2H-tetrazol-5-ylmethoxy)phenyl]indole.
What is the SMILES notation for 3-benzyl-1-methyl-2-phenyl-5-[4-(2H-tetrazol-5-ylmethoxy)phenyl]indole?
The canonical SMILES for 3-benzyl-1-methyl-2-phenyl-5-[4-(2H-tetrazol-5-ylmethoxy)phenyl]indole is Cn1c(-c2ccccc2)c(Cc2ccccc2)c2cc(-c3ccc(OCc4nn[nH]n4)cc3)ccc21.
What is the InChIKey of 3-benzyl-1-methyl-2-phenyl-5-[4-(2H-tetrazol-5-ylmethoxy)phenyl]indole?
The InChIKey is AUCKOIMEGPVRAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25N5O/c1-35-28-17-14-24(22-12-15-25(16-13-22)36-20-29-31-33-34-32-29)19-26(28)27(18-21-8-4-2-5-9-21)30(35)23-10-6-3-7-11-23/h2-17,19H,18,20H2,1H3,(H,31,32,33,34).
What are the key properties of 3-benzyl-1-methyl-2-phenyl-5-[4-(2H-tetrazol-5-ylmethoxy)phenyl]indole?
3-benzyl-1-methyl-2-phenyl-5-[4-(2H-tetrazol-5-ylmethoxy)phenyl]indole has a molecular weight of 471.56 g/mol, XLogP of 6.20, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-1-methyl-2-phenyl-5-[4-(2H-tetrazol-5-ylmethoxy)phenyl]indole is sourced from PubChem (CID 11488259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).