4-(tetrazol-1-ylmethyl)-N-[(2,3,5-trimethyl-1H-indol-7-yl)methyl]benzamide

C21H22N6O — CID 56862452

IUPAC4-(tetrazol-1-ylmethyl)-N-[(2,3,5-trimethyl-1H-indol-7-yl)methyl]benzamide
SMILESCc1cc(CNC(=O)c2ccc(Cn3cnnn3)cc2)c2[nH]c(C)c(C)c2c1
InChIInChI=1S/C21H22N6O/c1-13-8-18(20-19(9-13)14(2)15(3)24-20)10-22-21(28)17-6-4-16(5-7-17)11-27-12-23-25-26-27/h4-9,12,24H,10-11H2,1-3H3,(H,22,28)
InChIKeyCDOOZDVRMGTOHV-UHFFFAOYSA-N
MW374.45 g/mol
LogP3.06
Rot. Bonds5

About 4-(tetrazol-1-ylmethyl)-N-[(2,3,5-trimethyl-1H-indol-7-yl)methyl]benzamide

4-(tetrazol-1-ylmethyl)-N-[(2,3,5-trimethyl-1H-indol-7-yl)methyl]benzamide (PubChem CID 56862452) has the molecular formula C21H22N6O and a molecular weight of 374.45 g/mol. Its IUPAC name is 4-(tetrazol-1-ylmethyl)-N-[(2,3,5-trimethyl-1H-indol-7-yl)methyl]benzamide.

Molecular Properties

Compound Name4-(tetrazol-1-ylmethyl)-N-[(2,3,5-trimethyl-1H-indol-7-yl)methyl]benzamide
PubChem CID56862452
Molecular FormulaC21H22N6O
Molecular Weight374.45 g/mol
Exact Mass374.19
IUPAC Name4-(tetrazol-1-ylmethyl)-N-[(2,3,5-trimethyl-1H-indol-7-yl)methyl]benzamide
SMILESCc1cc(CNC(=O)c2ccc(Cn3cnnn3)cc2)c2[nH]c(C)c(C)c2c1
InChIInChI=1S/C21H22N6O/c1-13-8-18(20-19(9-13)14(2)15(3)24-20)10-22-21(28)17-6-4-16(5-7-17)11-27-12-23-25-26-27/h4-9,12,24H,10-11H2,1-3H3,(H,22,28)
InChIKeyCDOOZDVRMGTOHV-UHFFFAOYSA-N
XLogP3.06
TPSA88.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.45
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 4-(tetrazol-1-ylmethyl)-N-[(2,3,5-trimethyl-1H-indol-7-yl)methyl]benzamide?
The IUPAC name of 4-(tetrazol-1-ylmethyl)-N-[(2,3,5-trimethyl-1H-indol-7-yl)methyl]benzamide (CID 56862452) is 4-(tetrazol-1-ylmethyl)-N-[(2,3,5-trimethyl-1H-indol-7-yl)methyl]benzamide.
What is the SMILES notation for 4-(tetrazol-1-ylmethyl)-N-[(2,3,5-trimethyl-1H-indol-7-yl)methyl]benzamide?
The canonical SMILES for 4-(tetrazol-1-ylmethyl)-N-[(2,3,5-trimethyl-1H-indol-7-yl)methyl]benzamide is Cc1cc(CNC(=O)c2ccc(Cn3cnnn3)cc2)c2[nH]c(C)c(C)c2c1.
What is the InChIKey of 4-(tetrazol-1-ylmethyl)-N-[(2,3,5-trimethyl-1H-indol-7-yl)methyl]benzamide?
The InChIKey is CDOOZDVRMGTOHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N6O/c1-13-8-18(20-19(9-13)14(2)15(3)24-20)10-22-21(28)17-6-4-16(5-7-17)11-27-12-23-25-26-27/h4-9,12,24H,10-11H2,1-3H3,(H,22,28).
What are the key properties of 4-(tetrazol-1-ylmethyl)-N-[(2,3,5-trimethyl-1H-indol-7-yl)methyl]benzamide?
4-(tetrazol-1-ylmethyl)-N-[(2,3,5-trimethyl-1H-indol-7-yl)methyl]benzamide has a molecular weight of 374.45 g/mol, XLogP of 3.06, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(tetrazol-1-ylmethyl)-N-[(2,3,5-trimethyl-1H-indol-7-yl)methyl]benzamide is sourced from PubChem (CID 56862452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).