1-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-2-(2H-tetrazol-5-yl)indole

C20H20ClN5O — CID 141472113

IUPAC1-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-2-(2H-tetrazol-5-yl)indole
SMILESCc1cc(OCCCn2c(-c3nn[nH]n3)cc3ccccc32)cc(C)c1Cl
InChIInChI=1S/C20H20ClN5O/c1-13-10-16(11-14(2)19(13)21)27-9-5-8-26-17-7-4-3-6-15(17)12-18(26)20-22-24-25-23-20/h3-4,6-7,10-12H,5,8-9H2,1-2H3,(H,22,23,24,25)
InChIKeyASCZPMWEWMHTOB-UHFFFAOYSA-N
MW381.87 g/mol
LogP4.56
Rot. Bonds6

About 1-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-2-(2H-tetrazol-5-yl)indole

1-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-2-(2H-tetrazol-5-yl)indole (PubChem CID 141472113) has the molecular formula C20H20ClN5O and a molecular weight of 381.87 g/mol. Its IUPAC name is 1-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-2-(2H-tetrazol-5-yl)indole.

Molecular Properties

Compound Name1-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-2-(2H-tetrazol-5-yl)indole
PubChem CID141472113
Molecular FormulaC20H20ClN5O
Molecular Weight381.87 g/mol
Exact Mass381.14
IUPAC Name1-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-2-(2H-tetrazol-5-yl)indole
SMILESCc1cc(OCCCn2c(-c3nn[nH]n3)cc3ccccc32)cc(C)c1Cl
InChIInChI=1S/C20H20ClN5O/c1-13-10-16(11-14(2)19(13)21)27-9-5-8-26-17-7-4-3-6-15(17)12-18(26)20-22-24-25-23-20/h3-4,6-7,10-12H,5,8-9H2,1-2H3,(H,22,23,24,25)
InChIKeyASCZPMWEWMHTOB-UHFFFAOYSA-N
XLogP4.56
TPSA68.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.87
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-(2-methylphenyl)-1-(3-naphthalen-1-yloxypropyl)-2-(2H-tetrazol-5-yl)indole
CID 67316100
1-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-2-propan-2-ylbenzimidazole
CID 16996543
1-[2-(4-chloro-3,5-dimethylphenoxy)ethyl]-2-methylbenzimidazole
CID 16995223
N-(benzenesulfonyl)-1-[3-(4-chloro-3,5-dimethylphenoxy)propyl]indole-2-carboxamide
CID 175655652
1-[4-(4-chloro-3,5-dimethylphenoxy)butyl]-2-(3-methylphenyl)benzimidazole
CID 17000870
1-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-2-[(E)-2-(furan-2-yl)ethenyl]benzimidazole
CID 16999939
1-[4-(4-chloro-3,5-dimethylphenoxy)butyl]-2-[(4-methoxyphenoxy)methyl]benzimidazole
CID 16998558
1-[2-(4-chloro-3,5-dimethylphenoxy)ethyl]-2-(4-fluorophenyl)benzimidazole
CID 19243275
N-[2-[1-[3-(4-chloro-3,5-dimethylphenoxy)propyl]benzimidazol-2-yl]ethyl]-2-methoxyacetamide
CID 16974621
1-[3-(4-chloro-3,5-dimethylphenoxy)propyl]pyrrolo[3,2-b]pyridine-2-carboxylic acid
CID 175655947
1-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-N-(4-cyanophenyl)sulfonylindole-2-carboxamide
CID 175657554
N-[1-[1-[3-(4-chloro-3,5-dimethylphenoxy)propyl]benzimidazol-2-yl]ethyl]-2-phenylacetamide
CID 16972593

Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-2-(2H-tetrazol-5-yl)indole?
The IUPAC name of 1-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-2-(2H-tetrazol-5-yl)indole (CID 141472113) is 1-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-2-(2H-tetrazol-5-yl)indole.
What is the SMILES notation for 1-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-2-(2H-tetrazol-5-yl)indole?
The canonical SMILES for 1-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-2-(2H-tetrazol-5-yl)indole is Cc1cc(OCCCn2c(-c3nn[nH]n3)cc3ccccc32)cc(C)c1Cl.
What is the InChIKey of 1-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-2-(2H-tetrazol-5-yl)indole?
The InChIKey is ASCZPMWEWMHTOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClN5O/c1-13-10-16(11-14(2)19(13)21)27-9-5-8-26-17-7-4-3-6-15(17)12-18(26)20-22-24-25-23-20/h3-4,6-7,10-12H,5,8-9H2,1-2H3,(H,22,23,24,25).
What are the key properties of 1-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-2-(2H-tetrazol-5-yl)indole?
1-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-2-(2H-tetrazol-5-yl)indole has a molecular weight of 381.87 g/mol, XLogP of 4.56, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-2-(2H-tetrazol-5-yl)indole is sourced from PubChem (CID 141472113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).