1-(2,3-dichlorophenyl)-2-[[4-(2H-tetrazol-5-yl)phenyl]methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole

C25H20Cl2N6 — CID 67533424

IUPAC1-(2,3-dichlorophenyl)-2-[[4-(2H-tetrazol-5-yl)phenyl]methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole
SMILESClc1cccc(C2c3[nH]c4ccccc4c3CCN2Cc2ccc(-c3nn[nH]n3)cc2)c1Cl
InChIInChI=1S/C25H20Cl2N6/c26-20-6-3-5-19(22(20)27)24-23-18(17-4-1-2-7-21(17)28-23)12-13-33(24)14-15-8-10-16(11-9-15)25-29-31-32-30-25/h1-11,24,28H,12-14H2,(H,29,30,31,32)
InChIKeyFBFWXNIBFVETIF-UHFFFAOYSA-N
MW475.38 g/mol
LogP5.80
Rot. Bonds4

About 1-(2,3-dichlorophenyl)-2-[[4-(2H-tetrazol-5-yl)phenyl]methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole

1-(2,3-dichlorophenyl)-2-[[4-(2H-tetrazol-5-yl)phenyl]methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole (PubChem CID 67533424) has the molecular formula C25H20Cl2N6 and a molecular weight of 475.38 g/mol. Its IUPAC name is 1-(2,3-dichlorophenyl)-2-[[4-(2H-tetrazol-5-yl)phenyl]methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole.

Molecular Properties

Compound Name1-(2,3-dichlorophenyl)-2-[[4-(2H-tetrazol-5-yl)phenyl]methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole
PubChem CID67533424
Molecular FormulaC25H20Cl2N6
Molecular Weight475.38 g/mol
Exact Mass474.11
IUPAC Name1-(2,3-dichlorophenyl)-2-[[4-(2H-tetrazol-5-yl)phenyl]methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole
SMILESClc1cccc(C2c3[nH]c4ccccc4c3CCN2Cc2ccc(-c3nn[nH]n3)cc2)c1Cl
InChIInChI=1S/C25H20Cl2N6/c26-20-6-3-5-19(22(20)27)24-23-18(17-4-1-2-7-21(17)28-23)12-13-33(24)14-15-8-10-16(11-9-15)25-29-31-32-30-25/h1-11,24,28H,12-14H2,(H,29,30,31,32)
InChIKeyFBFWXNIBFVETIF-UHFFFAOYSA-N
XLogP5.80
TPSA73.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.38
LogP ≤ 55.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dichlorophenyl)-2-[[4-(2H-tetrazol-5-yl)phenyl]methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole?
The IUPAC name of 1-(2,3-dichlorophenyl)-2-[[4-(2H-tetrazol-5-yl)phenyl]methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole (CID 67533424) is 1-(2,3-dichlorophenyl)-2-[[4-(2H-tetrazol-5-yl)phenyl]methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole.
What is the SMILES notation for 1-(2,3-dichlorophenyl)-2-[[4-(2H-tetrazol-5-yl)phenyl]methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole?
The canonical SMILES for 1-(2,3-dichlorophenyl)-2-[[4-(2H-tetrazol-5-yl)phenyl]methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole is Clc1cccc(C2c3[nH]c4ccccc4c3CCN2Cc2ccc(-c3nn[nH]n3)cc2)c1Cl.
What is the InChIKey of 1-(2,3-dichlorophenyl)-2-[[4-(2H-tetrazol-5-yl)phenyl]methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole?
The InChIKey is FBFWXNIBFVETIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20Cl2N6/c26-20-6-3-5-19(22(20)27)24-23-18(17-4-1-2-7-21(17)28-23)12-13-33(24)14-15-8-10-16(11-9-15)25-29-31-32-30-25/h1-11,24,28H,12-14H2,(H,29,30,31,32).
What are the key properties of 1-(2,3-dichlorophenyl)-2-[[4-(2H-tetrazol-5-yl)phenyl]methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole?
1-(2,3-dichlorophenyl)-2-[[4-(2H-tetrazol-5-yl)phenyl]methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole has a molecular weight of 475.38 g/mol, XLogP of 5.80, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dichlorophenyl)-2-[[4-(2H-tetrazol-5-yl)phenyl]methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole is sourced from PubChem (CID 67533424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).