2-(1-benzofuran-2-yl)-3-[3-(2H-tetrazol-5-yl)phenyl]-4,5-dihydrobenzo[e]indole

C27H19N5O — CID 59412127

IUPAC2-(1-benzofuran-2-yl)-3-[3-(2H-tetrazol-5-yl)phenyl]-4,5-dihydrobenzo[e]indole
SMILESc1cc(-c2nn[nH]n2)cc(-n2c(-c3cc4ccccc4o3)cc3c2CCc2ccccc2-3)c1
InChIInChI=1S/C27H19N5O/c1-3-10-21-17(6-1)12-13-23-22(21)16-24(26-15-18-7-2-4-11-25(18)33-26)32(23)20-9-5-8-19(14-20)27-28-30-31-29-27/h1-11,14-16H,12-13H2,(H,28,29,30,31)
InChIKeySDYVNZSTGGCISL-UHFFFAOYSA-N
MW429.48 g/mol
LogP5.84
Rot. Bonds3

About 2-(1-benzofuran-2-yl)-3-[3-(2H-tetrazol-5-yl)phenyl]-4,5-dihydrobenzo[e]indole

2-(1-benzofuran-2-yl)-3-[3-(2H-tetrazol-5-yl)phenyl]-4,5-dihydrobenzo[e]indole (PubChem CID 59412127) has the molecular formula C27H19N5O and a molecular weight of 429.48 g/mol. Its IUPAC name is 2-(1-benzofuran-2-yl)-3-[3-(2H-tetrazol-5-yl)phenyl]-4,5-dihydrobenzo[e]indole.

Molecular Properties

Compound Name2-(1-benzofuran-2-yl)-3-[3-(2H-tetrazol-5-yl)phenyl]-4,5-dihydrobenzo[e]indole
PubChem CID59412127
Molecular FormulaC27H19N5O
Molecular Weight429.48 g/mol
Exact Mass429.16
IUPAC Name2-(1-benzofuran-2-yl)-3-[3-(2H-tetrazol-5-yl)phenyl]-4,5-dihydrobenzo[e]indole
SMILESc1cc(-c2nn[nH]n2)cc(-n2c(-c3cc4ccccc4o3)cc3c2CCc2ccccc2-3)c1
InChIInChI=1S/C27H19N5O/c1-3-10-21-17(6-1)12-13-23-22(21)16-24(26-15-18-7-2-4-11-25(18)33-26)32(23)20-9-5-8-19(14-20)27-28-30-31-29-27/h1-11,14-16H,12-13H2,(H,28,29,30,31)
InChIKeySDYVNZSTGGCISL-UHFFFAOYSA-N
XLogP5.84
TPSA72.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.48
LogP ≤ 55.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_B(29)', 'substructure': 'N/A'}

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Related Compounds

5-[3-[3-(2,3-dihydro-1H-tetrazol-5-yl)phenyl]-4,5-dihydrobenzo[e]indol-2-yl]-3-phenyl-1,2-oxazole
CID 25100068
2-phenyl-3-[3-(2H-tetrazol-5-yl)cyclohexa-2,4-dien-1-yl]-4,5-dihydrobenzo[e]indole
CID 143214477
(E)-4-[2-(1-benzofuran-2-yl)-4,5-dihydrobenzo[e]indol-3-yl]but-2-enoic acid
CID 143214608
3-[4-(1-benzofuran-2-yl)-6-(4-naphthalen-1-ylphenyl)-1,3,5-triazin-2-yl]-9-phenylcarbazole
CID 146183239
4-(2-phenyl-4,5-dihydrobenzo[e]indol-3-yl)benzamide
CID 10155681
[3-[2-(1-benzofuran-2-yl)-9-methyl-4,5,8,9-tetrahydrobenzo[e]indol-3-yl]phenyl]hydrazine
CID 143553025
3-[4-[4-(1-benzofuran-2-yl)phenyl]-6-(2-phenylphenyl)pyrimidin-2-yl]-9-phenylcarbazole
CID 146183694
2-phenyl-6-(2H-tetrazol-5-yl)chromen-4-one
CID 2817492
12-[3-(4-dibenzofuran-4-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-12-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene
CID 166916170
2-(1,3-benzodioxol-5-yl)-1-[3-(2H-tetrazol-5-yl)phenyl]-6,7,8,9-tetrahydronaphtho[2,1-e]indole
CID 70905441
9-[3-[4-(1-benzofuran-2-yl)-6-phenyl-1,3,5-triazin-2-yl]-5-carbazol-9-ylphenyl]carbazole
CID 146183097
2-phenyl-3-(3,4,5-trimethoxyphenyl)-4,5-dihydrobenzo[e]indole
CID 10273044

Frequently Asked Questions

What is the IUPAC name of 2-(1-benzofuran-2-yl)-3-[3-(2H-tetrazol-5-yl)phenyl]-4,5-dihydrobenzo[e]indole?
The IUPAC name of 2-(1-benzofuran-2-yl)-3-[3-(2H-tetrazol-5-yl)phenyl]-4,5-dihydrobenzo[e]indole (CID 59412127) is 2-(1-benzofuran-2-yl)-3-[3-(2H-tetrazol-5-yl)phenyl]-4,5-dihydrobenzo[e]indole.
What is the SMILES notation for 2-(1-benzofuran-2-yl)-3-[3-(2H-tetrazol-5-yl)phenyl]-4,5-dihydrobenzo[e]indole?
The canonical SMILES for 2-(1-benzofuran-2-yl)-3-[3-(2H-tetrazol-5-yl)phenyl]-4,5-dihydrobenzo[e]indole is c1cc(-c2nn[nH]n2)cc(-n2c(-c3cc4ccccc4o3)cc3c2CCc2ccccc2-3)c1.
What is the InChIKey of 2-(1-benzofuran-2-yl)-3-[3-(2H-tetrazol-5-yl)phenyl]-4,5-dihydrobenzo[e]indole?
The InChIKey is SDYVNZSTGGCISL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H19N5O/c1-3-10-21-17(6-1)12-13-23-22(21)16-24(26-15-18-7-2-4-11-25(18)33-26)32(23)20-9-5-8-19(14-20)27-28-30-31-29-27/h1-11,14-16H,12-13H2,(H,28,29,30,31).
What are the key properties of 2-(1-benzofuran-2-yl)-3-[3-(2H-tetrazol-5-yl)phenyl]-4,5-dihydrobenzo[e]indole?
2-(1-benzofuran-2-yl)-3-[3-(2H-tetrazol-5-yl)phenyl]-4,5-dihydrobenzo[e]indole has a molecular weight of 429.48 g/mol, XLogP of 5.84, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-benzofuran-2-yl)-3-[3-(2H-tetrazol-5-yl)phenyl]-4,5-dihydrobenzo[e]indole is sourced from PubChem (CID 59412127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).