N-[(2,4-dichlorophenyl)-[1-(2,6-dimethylphenyl)tetrazol-5-yl]methyl]-2-(2-methyl-1H-indol-3-yl)ethanamine

C27H26Cl2N6 — CID 3619793

IUPACN-[(2,4-dichlorophenyl)-[1-(2,6-dimethylphenyl)tetrazol-5-yl]methyl]-2-(2-methyl-1H-indol-3-yl)ethanamine
SMILESCc1cccc(C)c1-n1nnnc1C(NCCc1c(C)[nH]c2ccccc12)c1ccc(Cl)cc1Cl
InChIInChI=1S/C27H26Cl2N6/c1-16-7-6-8-17(2)26(16)35-27(32-33-34-35)25(22-12-11-19(28)15-23(22)29)30-14-13-20-18(3)31-24-10-5-4-9-21(20)24/h4-12,15,25,30-31H,13-14H2,1-3H3
InChIKeyDXVNAFYMHMNQCU-UHFFFAOYSA-N
MW505.45 g/mol
LogP6.30
Rot. Bonds7

About N-[(2,4-dichlorophenyl)-[1-(2,6-dimethylphenyl)tetrazol-5-yl]methyl]-2-(2-methyl-1H-indol-3-yl)ethanamine

N-[(2,4-dichlorophenyl)-[1-(2,6-dimethylphenyl)tetrazol-5-yl]methyl]-2-(2-methyl-1H-indol-3-yl)ethanamine (PubChem CID 3619793) has the molecular formula C27H26Cl2N6 and a molecular weight of 505.45 g/mol. Its IUPAC name is N-[(2,4-dichlorophenyl)-[1-(2,6-dimethylphenyl)tetrazol-5-yl]methyl]-2-(2-methyl-1H-indol-3-yl)ethanamine.

Molecular Properties

Compound NameN-[(2,4-dichlorophenyl)-[1-(2,6-dimethylphenyl)tetrazol-5-yl]methyl]-2-(2-methyl-1H-indol-3-yl)ethanamine
PubChem CID3619793
Molecular FormulaC27H26Cl2N6
Molecular Weight505.45 g/mol
Exact Mass504.16
IUPAC NameN-[(2,4-dichlorophenyl)-[1-(2,6-dimethylphenyl)tetrazol-5-yl]methyl]-2-(2-methyl-1H-indol-3-yl)ethanamine
SMILESCc1cccc(C)c1-n1nnnc1C(NCCc1c(C)[nH]c2ccccc12)c1ccc(Cl)cc1Cl
InChIInChI=1S/C27H26Cl2N6/c1-16-7-6-8-17(2)26(16)35-27(32-33-34-35)25(22-12-11-19(28)15-23(22)29)30-14-13-20-18(3)31-24-10-5-4-9-21(20)24/h4-12,15,25,30-31H,13-14H2,1-3H3
InChIKeyDXVNAFYMHMNQCU-UHFFFAOYSA-N
XLogP6.30
TPSA71.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.45
LogP ≤ 56.30
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 N-[(2,4-dichlorophenyl)-[1-(2,6-dimethylphenyl)tetrazol-5-yl]methyl]-2-(2-methyl-1H-indol-3-yl)ethanamine?
The IUPAC name of N-[(2,4-dichlorophenyl)-[1-(2,6-dimethylphenyl)tetrazol-5-yl]methyl]-2-(2-methyl-1H-indol-3-yl)ethanamine (CID 3619793) is N-[(2,4-dichlorophenyl)-[1-(2,6-dimethylphenyl)tetrazol-5-yl]methyl]-2-(2-methyl-1H-indol-3-yl)ethanamine.
What is the SMILES notation for N-[(2,4-dichlorophenyl)-[1-(2,6-dimethylphenyl)tetrazol-5-yl]methyl]-2-(2-methyl-1H-indol-3-yl)ethanamine?
The canonical SMILES for N-[(2,4-dichlorophenyl)-[1-(2,6-dimethylphenyl)tetrazol-5-yl]methyl]-2-(2-methyl-1H-indol-3-yl)ethanamine is Cc1cccc(C)c1-n1nnnc1C(NCCc1c(C)[nH]c2ccccc12)c1ccc(Cl)cc1Cl.
What is the InChIKey of N-[(2,4-dichlorophenyl)-[1-(2,6-dimethylphenyl)tetrazol-5-yl]methyl]-2-(2-methyl-1H-indol-3-yl)ethanamine?
The InChIKey is DXVNAFYMHMNQCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26Cl2N6/c1-16-7-6-8-17(2)26(16)35-27(32-33-34-35)25(22-12-11-19(28)15-23(22)29)30-14-13-20-18(3)31-24-10-5-4-9-21(20)24/h4-12,15,25,30-31H,13-14H2,1-3H3.
What are the key properties of N-[(2,4-dichlorophenyl)-[1-(2,6-dimethylphenyl)tetrazol-5-yl]methyl]-2-(2-methyl-1H-indol-3-yl)ethanamine?
N-[(2,4-dichlorophenyl)-[1-(2,6-dimethylphenyl)tetrazol-5-yl]methyl]-2-(2-methyl-1H-indol-3-yl)ethanamine has a molecular weight of 505.45 g/mol, XLogP of 6.30, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,4-dichlorophenyl)-[1-(2,6-dimethylphenyl)tetrazol-5-yl]methyl]-2-(2-methyl-1H-indol-3-yl)ethanamine is sourced from PubChem (CID 3619793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).