1-methyl-6-[2-(2H-tetrazol-5-ylmethyl)phenyl]-9H-pyrido[3,4-b]indole

C20H16N6 — CID 57336207

IUPAC1-methyl-6-[2-(2H-tetrazol-5-ylmethyl)phenyl]-9H-pyrido[3,4-b]indole
SMILESCc1nccc2c1[nH]c1ccc(-c3ccccc3Cc3nn[nH]n3)cc12
InChIInChI=1S/C20H16N6/c1-12-20-16(8-9-21-12)17-10-14(6-7-18(17)22-20)15-5-3-2-4-13(15)11-19-23-25-26-24-19/h2-10,22H,11H2,1H3,(H,23,24,25,26)
InChIKeyPGYSUADTHKCINB-UHFFFAOYSA-N
MW340.39 g/mol
LogP3.80
Rot. Bonds3

About 1-methyl-6-[2-(2H-tetrazol-5-ylmethyl)phenyl]-9H-pyrido[3,4-b]indole

1-methyl-6-[2-(2H-tetrazol-5-ylmethyl)phenyl]-9H-pyrido[3,4-b]indole (PubChem CID 57336207) has the molecular formula C20H16N6 and a molecular weight of 340.39 g/mol. Its IUPAC name is 1-methyl-6-[2-(2H-tetrazol-5-ylmethyl)phenyl]-9H-pyrido[3,4-b]indole.

Molecular Properties

Compound Name1-methyl-6-[2-(2H-tetrazol-5-ylmethyl)phenyl]-9H-pyrido[3,4-b]indole
PubChem CID57336207
Molecular FormulaC20H16N6
Molecular Weight340.39 g/mol
Exact Mass340.14
IUPAC Name1-methyl-6-[2-(2H-tetrazol-5-ylmethyl)phenyl]-9H-pyrido[3,4-b]indole
SMILESCc1nccc2c1[nH]c1ccc(-c3ccccc3Cc3nn[nH]n3)cc12
InChIInChI=1S/C20H16N6/c1-12-20-16(8-9-21-12)17-10-14(6-7-18(17)22-20)15-5-3-2-4-13(15)11-19-23-25-26-24-19/h2-10,22H,11H2,1H3,(H,23,24,25,26)
InChIKeyPGYSUADTHKCINB-UHFFFAOYSA-N
XLogP3.80
TPSA83.14 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.39
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-6-[2-(2H-tetrazol-5-ylmethyl)phenyl]-9H-pyrido[3,4-b]indole?
The IUPAC name of 1-methyl-6-[2-(2H-tetrazol-5-ylmethyl)phenyl]-9H-pyrido[3,4-b]indole (CID 57336207) is 1-methyl-6-[2-(2H-tetrazol-5-ylmethyl)phenyl]-9H-pyrido[3,4-b]indole.
What is the SMILES notation for 1-methyl-6-[2-(2H-tetrazol-5-ylmethyl)phenyl]-9H-pyrido[3,4-b]indole?
The canonical SMILES for 1-methyl-6-[2-(2H-tetrazol-5-ylmethyl)phenyl]-9H-pyrido[3,4-b]indole is Cc1nccc2c1[nH]c1ccc(-c3ccccc3Cc3nn[nH]n3)cc12.
What is the InChIKey of 1-methyl-6-[2-(2H-tetrazol-5-ylmethyl)phenyl]-9H-pyrido[3,4-b]indole?
The InChIKey is PGYSUADTHKCINB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N6/c1-12-20-16(8-9-21-12)17-10-14(6-7-18(17)22-20)15-5-3-2-4-13(15)11-19-23-25-26-24-19/h2-10,22H,11H2,1H3,(H,23,24,25,26).
What are the key properties of 1-methyl-6-[2-(2H-tetrazol-5-ylmethyl)phenyl]-9H-pyrido[3,4-b]indole?
1-methyl-6-[2-(2H-tetrazol-5-ylmethyl)phenyl]-9H-pyrido[3,4-b]indole has a molecular weight of 340.39 g/mol, XLogP of 3.80, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-6-[2-(2H-tetrazol-5-ylmethyl)phenyl]-9H-pyrido[3,4-b]indole is sourced from PubChem (CID 57336207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).