methyl 4-bromo-6-phenoxy-1-[[4-(2H-tetrazol-5-yl)phenyl]methyl]indole-2-carboxylate

C24H18BrN5O3 — CID 135358239

IUPACmethyl 4-bromo-6-phenoxy-1-[[4-(2H-tetrazol-5-yl)phenyl]methyl]indole-2-carboxylate
SMILESCOC(=O)c1cc2c(Br)cc(Oc3ccccc3)cc2n1Cc1ccc(-c2nn[nH]n2)cc1
InChIInChI=1S/C24H18BrN5O3/c1-32-24(31)22-13-19-20(25)11-18(33-17-5-3-2-4-6-17)12-21(19)30(22)14-15-7-9-16(10-8-15)23-26-28-29-27-23/h2-13H,14H2,1H3,(H,26,27,28,29)
InChIKeyIJHMFRVCVXDEJM-UHFFFAOYSA-N
MW504.34 g/mol
LogP5.21
Rot. Bonds6

About methyl 4-bromo-6-phenoxy-1-[[4-(2H-tetrazol-5-yl)phenyl]methyl]indole-2-carboxylate

methyl 4-bromo-6-phenoxy-1-[[4-(2H-tetrazol-5-yl)phenyl]methyl]indole-2-carboxylate (PubChem CID 135358239) has the molecular formula C24H18BrN5O3 and a molecular weight of 504.34 g/mol. Its IUPAC name is methyl 4-bromo-6-phenoxy-1-[[4-(2H-tetrazol-5-yl)phenyl]methyl]indole-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-bromo-6-phenoxy-1-[[4-(2H-tetrazol-5-yl)phenyl]methyl]indole-2-carboxylate
PubChem CID135358239
Molecular FormulaC24H18BrN5O3
Molecular Weight504.34 g/mol
Exact Mass503.06
IUPAC Namemethyl 4-bromo-6-phenoxy-1-[[4-(2H-tetrazol-5-yl)phenyl]methyl]indole-2-carboxylate
SMILESCOC(=O)c1cc2c(Br)cc(Oc3ccccc3)cc2n1Cc1ccc(-c2nn[nH]n2)cc1
InChIInChI=1S/C24H18BrN5O3/c1-32-24(31)22-13-19-20(25)11-18(33-17-5-3-2-4-6-17)12-21(19)30(22)14-15-7-9-16(10-8-15)23-26-28-29-27-23/h2-13H,14H2,1H3,(H,26,27,28,29)
InChIKeyIJHMFRVCVXDEJM-UHFFFAOYSA-N
XLogP5.21
TPSA94.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.34
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 4-bromo-6-phenoxy-1-[[4-(2H-tetrazol-5-yl)phenyl]methyl]indole-2-carboxylate?
The IUPAC name of methyl 4-bromo-6-phenoxy-1-[[4-(2H-tetrazol-5-yl)phenyl]methyl]indole-2-carboxylate (CID 135358239) is methyl 4-bromo-6-phenoxy-1-[[4-(2H-tetrazol-5-yl)phenyl]methyl]indole-2-carboxylate.
What is the SMILES notation for methyl 4-bromo-6-phenoxy-1-[[4-(2H-tetrazol-5-yl)phenyl]methyl]indole-2-carboxylate?
The canonical SMILES for methyl 4-bromo-6-phenoxy-1-[[4-(2H-tetrazol-5-yl)phenyl]methyl]indole-2-carboxylate is COC(=O)c1cc2c(Br)cc(Oc3ccccc3)cc2n1Cc1ccc(-c2nn[nH]n2)cc1.
What is the InChIKey of methyl 4-bromo-6-phenoxy-1-[[4-(2H-tetrazol-5-yl)phenyl]methyl]indole-2-carboxylate?
The InChIKey is IJHMFRVCVXDEJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18BrN5O3/c1-32-24(31)22-13-19-20(25)11-18(33-17-5-3-2-4-6-17)12-21(19)30(22)14-15-7-9-16(10-8-15)23-26-28-29-27-23/h2-13H,14H2,1H3,(H,26,27,28,29).
What are the key properties of methyl 4-bromo-6-phenoxy-1-[[4-(2H-tetrazol-5-yl)phenyl]methyl]indole-2-carboxylate?
methyl 4-bromo-6-phenoxy-1-[[4-(2H-tetrazol-5-yl)phenyl]methyl]indole-2-carboxylate has a molecular weight of 504.34 g/mol, XLogP of 5.21, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-bromo-6-phenoxy-1-[[4-(2H-tetrazol-5-yl)phenyl]methyl]indole-2-carboxylate is sourced from PubChem (CID 135358239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).