5-[3-[3-(2,3-dihydro-1H-tetrazol-5-yl)phenyl]-4,5-dihydrobenzo[e]indol-2-yl]-3-phenyl-1,2-oxazole

C28H22N6O — CID 25100068

IUPAC5-[3-[3-(2,3-dihydro-1H-tetrazol-5-yl)phenyl]-4,5-dihydrobenzo[e]indol-2-yl]-3-phenyl-1,2-oxazole
SMILESc1ccc(-c2cc(-c3cc4c(n3-c3cccc(C5=NNNN5)c3)CCc3ccccc3-4)on2)cc1
InChIInChI=1S/C28H22N6O/c1-2-8-19(9-3-1)24-17-27(35-31-24)26-16-23-22-12-5-4-7-18(22)13-14-25(23)34(26)21-11-6-10-20(15-21)28-29-32-33-30-28/h1-12,15-17,32-33H,13-14H2,(H,29,30)
InChIKeyUESGPMIITIIUGF-UHFFFAOYSA-N
MW458.53 g/mol
LogP4.84
Rot. Bonds4

About 5-[3-[3-(2,3-dihydro-1H-tetrazol-5-yl)phenyl]-4,5-dihydrobenzo[e]indol-2-yl]-3-phenyl-1,2-oxazole

5-[3-[3-(2,3-dihydro-1H-tetrazol-5-yl)phenyl]-4,5-dihydrobenzo[e]indol-2-yl]-3-phenyl-1,2-oxazole (PubChem CID 25100068) has the molecular formula C28H22N6O and a molecular weight of 458.53 g/mol. Its IUPAC name is 5-[3-[3-(2,3-dihydro-1H-tetrazol-5-yl)phenyl]-4,5-dihydrobenzo[e]indol-2-yl]-3-phenyl-1,2-oxazole.

Molecular Properties

Compound Name5-[3-[3-(2,3-dihydro-1H-tetrazol-5-yl)phenyl]-4,5-dihydrobenzo[e]indol-2-yl]-3-phenyl-1,2-oxazole
PubChem CID25100068
Molecular FormulaC28H22N6O
Molecular Weight458.53 g/mol
Exact Mass458.19
IUPAC Name5-[3-[3-(2,3-dihydro-1H-tetrazol-5-yl)phenyl]-4,5-dihydrobenzo[e]indol-2-yl]-3-phenyl-1,2-oxazole
SMILESc1ccc(-c2cc(-c3cc4c(n3-c3cccc(C5=NNNN5)c3)CCc3ccccc3-4)on2)cc1
InChIInChI=1S/C28H22N6O/c1-2-8-19(9-3-1)24-17-27(35-31-24)26-16-23-22-12-5-4-7-18(22)13-14-25(23)34(26)21-11-6-10-20(15-21)28-29-32-33-30-28/h1-12,15-17,32-33H,13-14H2,(H,29,30)
InChIKeyUESGPMIITIIUGF-UHFFFAOYSA-N
XLogP4.84
TPSA79.41 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.53
LogP ≤ 54.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-(1-benzofuran-2-yl)-3-[3-(2H-tetrazol-5-yl)phenyl]-4,5-dihydrobenzo[e]indole
CID 59412127
molecular hydrogen;5-phenyl-2,3-dihydro-1H-tetrazole
CID 142137650
4-(2-phenyl-4,5-dihydrobenzo[e]indol-3-yl)benzamide
CID 10155681
2-phenyl-3-(3,4,5-trimethoxyphenyl)-4,5-dihydrobenzo[e]indole
CID 10273044
1-[2-hydroxy-5-(2-phenyl-4,5-dihydrobenzo[e]indol-3-yl)phenyl]ethanone
CID 58270650
5-hydroxy-2-(2-phenyl-4,5-dihydrobenzo[e]indol-3-yl)pyridine-4-carboxylic acid
CID 59214695
2-phenyl-3-propan-2-yl-4,5-dihydrobenzo[e]indole
CID 71122817
4-(2-phenyl-4,5-dihydrobenzo[e]indol-3-yl)butanoic acid
CID 59214616
9-(3-bromophenyl)-10-phenylanthracene;9H-fluorene;9-[3-(10-phenylanthracen-9-yl)phenyl]carbazole
CID 159545933
3-(4,5-dihydrobenzo[e]indazol-3-yl)benzoic acid
CID 58156756
2-phenyl-3-[3-(2H-tetrazol-5-yl)cyclohexa-2,4-dien-1-yl]-4,5-dihydrobenzo[e]indole
CID 143214477
3-[7-cyclobutyl-2-(3-methoxyphenyl)-4,5-dihydrobenzo[e]indol-3-yl]benzoic acid
CID 143552989

Frequently Asked Questions

What is the IUPAC name of 5-[3-[3-(2,3-dihydro-1H-tetrazol-5-yl)phenyl]-4,5-dihydrobenzo[e]indol-2-yl]-3-phenyl-1,2-oxazole?
The IUPAC name of 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) is 5-[3-[3-(2,3-dihydro-1H-tetrazol-5-yl)phenyl]-4,5-dihydrobenzo[e]indol-2-yl]-3-phenyl-1,2-oxazole.
What is the SMILES notation for 5-[3-[3-(2,3-dihydro-1H-tetrazol-5-yl)phenyl]-4,5-dihydrobenzo[e]indol-2-yl]-3-phenyl-1,2-oxazole?
The canonical SMILES for 5-[3-[3-(2,3-dihydro-1H-tetrazol-5-yl)phenyl]-4,5-dihydrobenzo[e]indol-2-yl]-3-phenyl-1,2-oxazole is c1ccc(-c2cc(-c3cc4c(n3-c3cccc(C5=NNNN5)c3)CCc3ccccc3-4)on2)cc1.
What is the InChIKey of 5-[3-[3-(2,3-dihydro-1H-tetrazol-5-yl)phenyl]-4,5-dihydrobenzo[e]indol-2-yl]-3-phenyl-1,2-oxazole?
The InChIKey is UESGPMIITIIUGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22N6O/c1-2-8-19(9-3-1)24-17-27(35-31-24)26-16-23-22-12-5-4-7-18(22)13-14-25(23)34(26)21-11-6-10-20(15-21)28-29-32-33-30-28/h1-12,15-17,32-33H,13-14H2,(H,29,30).
What are the key properties of 5-[3-[3-(2,3-dihydro-1H-tetrazol-5-yl)phenyl]-4,5-dihydrobenzo[e]indol-2-yl]-3-phenyl-1,2-oxazole?
5-[3-[3-(2,3-dihydro-1H-tetrazol-5-yl)phenyl]-4,5-dihydrobenzo[e]indol-2-yl]-3-phenyl-1,2-oxazole has a molecular weight of 458.53 g/mol, XLogP of 4.84, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[3-(2,3-dihydro-1H-tetrazol-5-yl)phenyl]-4,5-dihydrobenzo[e]indol-2-yl]-3-phenyl-1,2-oxazole is sourced from PubChem (CID 25100068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).