1-butyl-2-[[4-phenyl-3-[2-(2-phenylpropan-2-yl)tetrazol-5-yl]phenyl]methyl]indole-3-carboxylic acid

C36H35N5O2 — CID 67690327

IUPAC1-butyl-2-[[4-phenyl-3-[2-(2-phenylpropan-2-yl)tetrazol-5-yl]phenyl]methyl]indole-3-carboxylic acid
SMILESCCCCn1c(Cc2ccc(-c3ccccc3)c(-c3nnn(C(C)(C)c4ccccc4)n3)c2)c(C(=O)O)c2ccccc21
InChIInChI=1S/C36H35N5O2/c1-4-5-22-40-31-19-13-12-18-29(31)33(35(42)43)32(40)24-25-20-21-28(26-14-8-6-9-15-26)30(23-25)34-37-39-41(38-34)36(2,3)27-16-10-7-11-17-27/h6-21,23H,4-5,22,24H2,1-3H3,(H,42,43)
InChIKeyPCLIZHOHBISCEY-UHFFFAOYSA-N
MW569.71 g/mol
LogP7.83
Rot. Bonds10

About 1-butyl-2-[[4-phenyl-3-[2-(2-phenylpropan-2-yl)tetrazol-5-yl]phenyl]methyl]indole-3-carboxylic acid

1-butyl-2-[[4-phenyl-3-[2-(2-phenylpropan-2-yl)tetrazol-5-yl]phenyl]methyl]indole-3-carboxylic acid (PubChem CID 67690327) has the molecular formula C36H35N5O2 and a molecular weight of 569.71 g/mol. Its IUPAC name is 1-butyl-2-[[4-phenyl-3-[2-(2-phenylpropan-2-yl)tetrazol-5-yl]phenyl]methyl]indole-3-carboxylic acid.

Molecular Properties

Compound Name1-butyl-2-[[4-phenyl-3-[2-(2-phenylpropan-2-yl)tetrazol-5-yl]phenyl]methyl]indole-3-carboxylic acid
PubChem CID67690327
Molecular FormulaC36H35N5O2
Molecular Weight569.71 g/mol
Exact Mass569.28
IUPAC Name1-butyl-2-[[4-phenyl-3-[2-(2-phenylpropan-2-yl)tetrazol-5-yl]phenyl]methyl]indole-3-carboxylic acid
SMILESCCCCn1c(Cc2ccc(-c3ccccc3)c(-c3nnn(C(C)(C)c4ccccc4)n3)c2)c(C(=O)O)c2ccccc21
InChIInChI=1S/C36H35N5O2/c1-4-5-22-40-31-19-13-12-18-29(31)33(35(42)43)32(40)24-25-20-21-28(26-14-8-6-9-15-26)30(23-25)34-37-39-41(38-34)36(2,3)27-16-10-7-11-17-27/h6-21,23H,4-5,22,24H2,1-3H3,(H,42,43)
InChIKeyPCLIZHOHBISCEY-UHFFFAOYSA-N
XLogP7.83
TPSA85.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.71
LogP ≤ 57.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-butyl-2-[[4-phenyl-3-[2-(2-phenylpropan-2-yl)tetrazol-5-yl]phenyl]methyl]indole-3-carboxylic acid?
The IUPAC name of 1-butyl-2-[[4-phenyl-3-[2-(2-phenylpropan-2-yl)tetrazol-5-yl]phenyl]methyl]indole-3-carboxylic acid (CID 67690327) is 1-butyl-2-[[4-phenyl-3-[2-(2-phenylpropan-2-yl)tetrazol-5-yl]phenyl]methyl]indole-3-carboxylic acid.
What is the SMILES notation for 1-butyl-2-[[4-phenyl-3-[2-(2-phenylpropan-2-yl)tetrazol-5-yl]phenyl]methyl]indole-3-carboxylic acid?
The canonical SMILES for 1-butyl-2-[[4-phenyl-3-[2-(2-phenylpropan-2-yl)tetrazol-5-yl]phenyl]methyl]indole-3-carboxylic acid is CCCCn1c(Cc2ccc(-c3ccccc3)c(-c3nnn(C(C)(C)c4ccccc4)n3)c2)c(C(=O)O)c2ccccc21.
What is the InChIKey of 1-butyl-2-[[4-phenyl-3-[2-(2-phenylpropan-2-yl)tetrazol-5-yl]phenyl]methyl]indole-3-carboxylic acid?
The InChIKey is PCLIZHOHBISCEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H35N5O2/c1-4-5-22-40-31-19-13-12-18-29(31)33(35(42)43)32(40)24-25-20-21-28(26-14-8-6-9-15-26)30(23-25)34-37-39-41(38-34)36(2,3)27-16-10-7-11-17-27/h6-21,23H,4-5,22,24H2,1-3H3,(H,42,43).
What are the key properties of 1-butyl-2-[[4-phenyl-3-[2-(2-phenylpropan-2-yl)tetrazol-5-yl]phenyl]methyl]indole-3-carboxylic acid?
1-butyl-2-[[4-phenyl-3-[2-(2-phenylpropan-2-yl)tetrazol-5-yl]phenyl]methyl]indole-3-carboxylic acid has a molecular weight of 569.71 g/mol, XLogP of 7.83, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-2-[[4-phenyl-3-[2-(2-phenylpropan-2-yl)tetrazol-5-yl]phenyl]methyl]indole-3-carboxylic acid is sourced from PubChem (CID 67690327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).