3-bromo-5-methyl-2-[2-(2-trityltetrazol-5-yl)phenyl]-1H-indole

C35H26BrN5 — CID 67941314

IUPAC3-bromo-5-methyl-2-[2-(2-trityltetrazol-5-yl)phenyl]-1H-indole
SMILESCc1ccc2[nH]c(-c3ccccc3-c3nnn(C(c4ccccc4)(c4ccccc4)c4ccccc4)n3)c(Br)c2c1
InChIInChI=1S/C35H26BrN5/c1-24-21-22-31-30(23-24)32(36)33(37-31)28-19-11-12-20-29(28)34-38-40-41(39-34)35(25-13-5-2-6-14-25,26-15-7-3-8-16-26)27-17-9-4-10-18-27/h2-23,37H,1H3
InChIKeyFPBDEAVCLHEZQR-UHFFFAOYSA-N
MW596.53 g/mol
LogP8.40
Rot. Bonds6

About 3-bromo-5-methyl-2-[2-(2-trityltetrazol-5-yl)phenyl]-1H-indole

3-bromo-5-methyl-2-[2-(2-trityltetrazol-5-yl)phenyl]-1H-indole (PubChem CID 67941314) has the molecular formula C35H26BrN5 and a molecular weight of 596.53 g/mol. Its IUPAC name is 3-bromo-5-methyl-2-[2-(2-trityltetrazol-5-yl)phenyl]-1H-indole.

Molecular Properties

Compound Name3-bromo-5-methyl-2-[2-(2-trityltetrazol-5-yl)phenyl]-1H-indole
PubChem CID67941314
Molecular FormulaC35H26BrN5
Molecular Weight596.53 g/mol
Exact Mass595.14
IUPAC Name3-bromo-5-methyl-2-[2-(2-trityltetrazol-5-yl)phenyl]-1H-indole
SMILESCc1ccc2[nH]c(-c3ccccc3-c3nnn(C(c4ccccc4)(c4ccccc4)c4ccccc4)n3)c(Br)c2c1
InChIInChI=1S/C35H26BrN5/c1-24-21-22-31-30(23-24)32(36)33(37-31)28-19-11-12-20-29(28)34-38-40-41(39-34)35(25-13-5-2-6-14-25,26-15-7-3-8-16-26)27-17-9-4-10-18-27/h2-23,37H,1H3
InChIKeyFPBDEAVCLHEZQR-UHFFFAOYSA-N
XLogP8.40
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.53
LogP ≤ 58.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

5-(5-methyl-2-phenylphenyl)-2-trityltetrazole
CID 67300435
5-[2-[3-bromo-5-(2-bromoethyl)-1-benzofuran-2-yl]phenyl]-2-trityltetrazole
CID 174314105
2-[3-(2-trityltetrazol-5-yl)phenyl]benzonitrile
CID 139686025
6-methyl-2-propyl-3-[[4-[2-(2-trityltetrazol-5-yl)phenyl]phenyl]methyl]quinoline-4-carboxylic acid
CID 19814450
5-[2-[4-(bromomethyl)-3-fluorophenyl]phenyl]-2-trityltetrazole
CID 67921408
2-methyl-4-(4-methylphenyl)-3-(2-trityltetrazol-5-yl)isoquinolin-1-one
CID 11975061
5-(2-phenylphenyl)-2-(2-phenylpropan-2-yl)tetrazole
CID 10640908
N,N-diethyl-3-methyl-4-(2-trityltetrazol-5-yl)benzamide
CID 101169586
4-(6-methyl-3-pyridinyl)-3-(2-trityltetrazol-5-yl)aniline
CID 170434132
[1-butyl-1,5-dimethyl-3-[4-[2-(2-trityltetrazol-5-yl)phenyl]phenyl]pyrazol-1-ium-4-yl]methanol
CID 67662718
ethyl 3-[[7-bromo-6-[2-(2-trityltetrazol-5-yl)phenyl]cyclopenta[c]pyran-5-yl]methyl]-5-methylimidazole-4-carboxylate
CID 67823051
3-[[7-bromo-6-[2-(2-trityltetrazol-5-yl)phenyl]cyclopenta[c]pyran-5-yl]methyl]-2-ethylpyrimidin-4-one
CID 67892919

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-methyl-2-[2-(2-trityltetrazol-5-yl)phenyl]-1H-indole?
The IUPAC name of 3-bromo-5-methyl-2-[2-(2-trityltetrazol-5-yl)phenyl]-1H-indole (CID 67941314) is 3-bromo-5-methyl-2-[2-(2-trityltetrazol-5-yl)phenyl]-1H-indole.
What is the SMILES notation for 3-bromo-5-methyl-2-[2-(2-trityltetrazol-5-yl)phenyl]-1H-indole?
The canonical SMILES for 3-bromo-5-methyl-2-[2-(2-trityltetrazol-5-yl)phenyl]-1H-indole is Cc1ccc2[nH]c(-c3ccccc3-c3nnn(C(c4ccccc4)(c4ccccc4)c4ccccc4)n3)c(Br)c2c1.
What is the InChIKey of 3-bromo-5-methyl-2-[2-(2-trityltetrazol-5-yl)phenyl]-1H-indole?
The InChIKey is FPBDEAVCLHEZQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H26BrN5/c1-24-21-22-31-30(23-24)32(36)33(37-31)28-19-11-12-20-29(28)34-38-40-41(39-34)35(25-13-5-2-6-14-25,26-15-7-3-8-16-26)27-17-9-4-10-18-27/h2-23,37H,1H3.
What are the key properties of 3-bromo-5-methyl-2-[2-(2-trityltetrazol-5-yl)phenyl]-1H-indole?
3-bromo-5-methyl-2-[2-(2-trityltetrazol-5-yl)phenyl]-1H-indole has a molecular weight of 596.53 g/mol, XLogP of 8.40, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-methyl-2-[2-(2-trityltetrazol-5-yl)phenyl]-1H-indole is sourced from PubChem (CID 67941314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).