2-(1,3-benzodioxol-5-yl)-1-[3-(2H-tetrazol-5-yl)phenyl]-6,7,8,9-tetrahydronaphtho[2,1-e]indole

C30H23N5O2 — CID 70905441

IUPAC2-(1,3-benzodioxol-5-yl)-1-[3-(2H-tetrazol-5-yl)phenyl]-6,7,8,9-tetrahydronaphtho[2,1-e]indole
SMILESc1cc(-c2nn[nH]n2)cc(-n2c(-c3ccc4c(c3)OCO4)cc3c4ccc5c(c4ccc32)CCCC5)c1
InChIInChI=1S/C30H23N5O2/c1-2-7-22-18(4-1)8-10-24-23(22)11-12-26-25(24)16-27(19-9-13-28-29(15-19)37-17-36-28)35(26)21-6-3-5-20(14-21)30-31-33-34-32-30/h3,5-6,8-16H,1-2,4,7,17H2,(H,31,32,33,34)
InChIKeyUOVZCFPRUQDWPB-UHFFFAOYSA-N
MW485.55 g/mol
LogP6.24
Rot. Bonds3

About 2-(1,3-benzodioxol-5-yl)-1-[3-(2H-tetrazol-5-yl)phenyl]-6,7,8,9-tetrahydronaphtho[2,1-e]indole

2-(1,3-benzodioxol-5-yl)-1-[3-(2H-tetrazol-5-yl)phenyl]-6,7,8,9-tetrahydronaphtho[2,1-e]indole (PubChem CID 70905441) has the molecular formula C30H23N5O2 and a molecular weight of 485.55 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-yl)-1-[3-(2H-tetrazol-5-yl)phenyl]-6,7,8,9-tetrahydronaphtho[2,1-e]indole.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-yl)-1-[3-(2H-tetrazol-5-yl)phenyl]-6,7,8,9-tetrahydronaphtho[2,1-e]indole
PubChem CID70905441
Molecular FormulaC30H23N5O2
Molecular Weight485.55 g/mol
Exact Mass485.19
IUPAC Name2-(1,3-benzodioxol-5-yl)-1-[3-(2H-tetrazol-5-yl)phenyl]-6,7,8,9-tetrahydronaphtho[2,1-e]indole
SMILESc1cc(-c2nn[nH]n2)cc(-n2c(-c3ccc4c(c3)OCO4)cc3c4ccc5c(c4ccc32)CCCC5)c1
InChIInChI=1S/C30H23N5O2/c1-2-7-22-18(4-1)8-10-24-23(22)11-12-26-25(24)16-27(19-9-13-28-29(15-19)37-17-36-28)35(26)21-6-3-5-20(14-21)30-31-33-34-32-30/h3,5-6,8-16H,1-2,4,7,17H2,(H,31,32,33,34)
InChIKeyUOVZCFPRUQDWPB-UHFFFAOYSA-N
XLogP6.24
TPSA77.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.55
LogP ≤ 56.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-yl)-1-[3-(2H-tetrazol-5-yl)phenyl]-6,7,8,9-tetrahydronaphtho[2,1-e]indole?
The IUPAC name of 2-(1,3-benzodioxol-5-yl)-1-[3-(2H-tetrazol-5-yl)phenyl]-6,7,8,9-tetrahydronaphtho[2,1-e]indole (CID 70905441) is 2-(1,3-benzodioxol-5-yl)-1-[3-(2H-tetrazol-5-yl)phenyl]-6,7,8,9-tetrahydronaphtho[2,1-e]indole.
What is the SMILES notation for 2-(1,3-benzodioxol-5-yl)-1-[3-(2H-tetrazol-5-yl)phenyl]-6,7,8,9-tetrahydronaphtho[2,1-e]indole?
The canonical SMILES for 2-(1,3-benzodioxol-5-yl)-1-[3-(2H-tetrazol-5-yl)phenyl]-6,7,8,9-tetrahydronaphtho[2,1-e]indole is c1cc(-c2nn[nH]n2)cc(-n2c(-c3ccc4c(c3)OCO4)cc3c4ccc5c(c4ccc32)CCCC5)c1.
What is the InChIKey of 2-(1,3-benzodioxol-5-yl)-1-[3-(2H-tetrazol-5-yl)phenyl]-6,7,8,9-tetrahydronaphtho[2,1-e]indole?
The InChIKey is UOVZCFPRUQDWPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H23N5O2/c1-2-7-22-18(4-1)8-10-24-23(22)11-12-26-25(24)16-27(19-9-13-28-29(15-19)37-17-36-28)35(26)21-6-3-5-20(14-21)30-31-33-34-32-30/h3,5-6,8-16H,1-2,4,7,17H2,(H,31,32,33,34).
What are the key properties of 2-(1,3-benzodioxol-5-yl)-1-[3-(2H-tetrazol-5-yl)phenyl]-6,7,8,9-tetrahydronaphtho[2,1-e]indole?
2-(1,3-benzodioxol-5-yl)-1-[3-(2H-tetrazol-5-yl)phenyl]-6,7,8,9-tetrahydronaphtho[2,1-e]indole has a molecular weight of 485.55 g/mol, XLogP of 6.24, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-5-yl)-1-[3-(2H-tetrazol-5-yl)phenyl]-6,7,8,9-tetrahydronaphtho[2,1-e]indole is sourced from PubChem (CID 70905441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).