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

C25H21N5 — CID 143214477

IUPAC2-phenyl-3-[3-(2H-tetrazol-5-yl)cyclohexa-2,4-dien-1-yl]-4,5-dihydrobenzo[e]indole
SMILESC1=CC(c2nn[nH]n2)=CC(n2c(-c3ccccc3)cc3c2CCc2ccccc2-3)C1
InChIInChI=1S/C25H21N5/c1-2-8-18(9-3-1)24-16-22-21-12-5-4-7-17(21)13-14-23(22)30(24)20-11-6-10-19(15-20)25-26-28-29-27-25/h1-10,12,15-16,20H,11,13-14H2,(H,26,27,28,29)
InChIKeyFUUFNEBOWUSQFG-UHFFFAOYSA-N
MW391.48 g/mol
LogP5.02
Rot. Bonds3

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

2-phenyl-3-[3-(2H-tetrazol-5-yl)cyclohexa-2,4-dien-1-yl]-4,5-dihydrobenzo[e]indole (PubChem CID 143214477) has the molecular formula C25H21N5 and a molecular weight of 391.48 g/mol. Its IUPAC name is 2-phenyl-3-[3-(2H-tetrazol-5-yl)cyclohexa-2,4-dien-1-yl]-4,5-dihydrobenzo[e]indole.

Molecular Properties

Compound Name2-phenyl-3-[3-(2H-tetrazol-5-yl)cyclohexa-2,4-dien-1-yl]-4,5-dihydrobenzo[e]indole
PubChem CID143214477
Molecular FormulaC25H21N5
Molecular Weight391.48 g/mol
Exact Mass391.18
IUPAC Name2-phenyl-3-[3-(2H-tetrazol-5-yl)cyclohexa-2,4-dien-1-yl]-4,5-dihydrobenzo[e]indole
SMILESC1=CC(c2nn[nH]n2)=CC(n2c(-c3ccccc3)cc3c2CCc2ccccc2-3)C1
InChIInChI=1S/C25H21N5/c1-2-8-18(9-3-1)24-16-22-21-12-5-4-7-17(21)13-14-23(22)30(24)20-11-6-10-19(15-20)25-26-28-29-27-25/h1-10,12,15-16,20H,11,13-14H2,(H,26,27,28,29)
InChIKeyFUUFNEBOWUSQFG-UHFFFAOYSA-N
XLogP5.02
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.48
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-phenyl-3-[3-(2H-tetrazol-5-yl)cyclohexa-2,4-dien-1-yl]-4,5-dihydrobenzo[e]indole?
The IUPAC name of 2-phenyl-3-[3-(2H-tetrazol-5-yl)cyclohexa-2,4-dien-1-yl]-4,5-dihydrobenzo[e]indole (CID 143214477) is 2-phenyl-3-[3-(2H-tetrazol-5-yl)cyclohexa-2,4-dien-1-yl]-4,5-dihydrobenzo[e]indole.
What is the SMILES notation for 2-phenyl-3-[3-(2H-tetrazol-5-yl)cyclohexa-2,4-dien-1-yl]-4,5-dihydrobenzo[e]indole?
The canonical SMILES for 2-phenyl-3-[3-(2H-tetrazol-5-yl)cyclohexa-2,4-dien-1-yl]-4,5-dihydrobenzo[e]indole is C1=CC(c2nn[nH]n2)=CC(n2c(-c3ccccc3)cc3c2CCc2ccccc2-3)C1.
What is the InChIKey of 2-phenyl-3-[3-(2H-tetrazol-5-yl)cyclohexa-2,4-dien-1-yl]-4,5-dihydrobenzo[e]indole?
The InChIKey is FUUFNEBOWUSQFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N5/c1-2-8-18(9-3-1)24-16-22-21-12-5-4-7-17(21)13-14-23(22)30(24)20-11-6-10-19(15-20)25-26-28-29-27-25/h1-10,12,15-16,20H,11,13-14H2,(H,26,27,28,29).
What are the key properties of 2-phenyl-3-[3-(2H-tetrazol-5-yl)cyclohexa-2,4-dien-1-yl]-4,5-dihydrobenzo[e]indole?
2-phenyl-3-[3-(2H-tetrazol-5-yl)cyclohexa-2,4-dien-1-yl]-4,5-dihydrobenzo[e]indole has a molecular weight of 391.48 g/mol, XLogP of 5.02, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenyl-3-[3-(2H-tetrazol-5-yl)cyclohexa-2,4-dien-1-yl]-4,5-dihydrobenzo[e]indole is sourced from PubChem (CID 143214477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).