4-(2-methylphenyl)-1-(3-naphthalen-1-yloxypropyl)-2-(2H-tetrazol-5-yl)indole

C29H25N5O — CID 67316100

IUPAC4-(2-methylphenyl)-1-(3-naphthalen-1-yloxypropyl)-2-(2H-tetrazol-5-yl)indole
SMILESCc1ccccc1-c1cccc2c1cc(-c1nn[nH]n1)n2CCCOc1cccc2ccccc12
InChIInChI=1S/C29H25N5O/c1-20-9-2-4-12-22(20)24-14-7-15-26-25(24)19-27(29-30-32-33-31-29)34(26)17-8-18-35-28-16-6-11-21-10-3-5-13-23(21)28/h2-7,9-16,19H,8,17-18H2,1H3,(H,30,31,32,33)
InChIKeyYWRWBKZQFZOKBK-UHFFFAOYSA-N
MW459.55 g/mol
LogP6.42
Rot. Bonds7

About 4-(2-methylphenyl)-1-(3-naphthalen-1-yloxypropyl)-2-(2H-tetrazol-5-yl)indole

4-(2-methylphenyl)-1-(3-naphthalen-1-yloxypropyl)-2-(2H-tetrazol-5-yl)indole (PubChem CID 67316100) has the molecular formula C29H25N5O and a molecular weight of 459.55 g/mol. Its IUPAC name is 4-(2-methylphenyl)-1-(3-naphthalen-1-yloxypropyl)-2-(2H-tetrazol-5-yl)indole.

Molecular Properties

Compound Name4-(2-methylphenyl)-1-(3-naphthalen-1-yloxypropyl)-2-(2H-tetrazol-5-yl)indole
PubChem CID67316100
Molecular FormulaC29H25N5O
Molecular Weight459.55 g/mol
Exact Mass459.21
IUPAC Name4-(2-methylphenyl)-1-(3-naphthalen-1-yloxypropyl)-2-(2H-tetrazol-5-yl)indole
SMILESCc1ccccc1-c1cccc2c1cc(-c1nn[nH]n1)n2CCCOc1cccc2ccccc12
InChIInChI=1S/C29H25N5O/c1-20-9-2-4-12-22(20)24-14-7-15-26-25(24)19-27(29-30-32-33-31-29)34(26)17-8-18-35-28-16-6-11-21-10-3-5-13-23(21)28/h2-7,9-16,19H,8,17-18H2,1H3,(H,30,31,32,33)
InChIKeyYWRWBKZQFZOKBK-UHFFFAOYSA-N
XLogP6.42
TPSA68.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.55
LogP ≤ 56.42
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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Frequently Asked Questions

What is the IUPAC name of 4-(2-methylphenyl)-1-(3-naphthalen-1-yloxypropyl)-2-(2H-tetrazol-5-yl)indole?
The IUPAC name of 4-(2-methylphenyl)-1-(3-naphthalen-1-yloxypropyl)-2-(2H-tetrazol-5-yl)indole (CID 67316100) is 4-(2-methylphenyl)-1-(3-naphthalen-1-yloxypropyl)-2-(2H-tetrazol-5-yl)indole.
What is the SMILES notation for 4-(2-methylphenyl)-1-(3-naphthalen-1-yloxypropyl)-2-(2H-tetrazol-5-yl)indole?
The canonical SMILES for 4-(2-methylphenyl)-1-(3-naphthalen-1-yloxypropyl)-2-(2H-tetrazol-5-yl)indole is Cc1ccccc1-c1cccc2c1cc(-c1nn[nH]n1)n2CCCOc1cccc2ccccc12.
What is the InChIKey of 4-(2-methylphenyl)-1-(3-naphthalen-1-yloxypropyl)-2-(2H-tetrazol-5-yl)indole?
The InChIKey is YWRWBKZQFZOKBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25N5O/c1-20-9-2-4-12-22(20)24-14-7-15-26-25(24)19-27(29-30-32-33-31-29)34(26)17-8-18-35-28-16-6-11-21-10-3-5-13-23(21)28/h2-7,9-16,19H,8,17-18H2,1H3,(H,30,31,32,33).
What are the key properties of 4-(2-methylphenyl)-1-(3-naphthalen-1-yloxypropyl)-2-(2H-tetrazol-5-yl)indole?
4-(2-methylphenyl)-1-(3-naphthalen-1-yloxypropyl)-2-(2H-tetrazol-5-yl)indole has a molecular weight of 459.55 g/mol, XLogP of 6.42, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methylphenyl)-1-(3-naphthalen-1-yloxypropyl)-2-(2H-tetrazol-5-yl)indole is sourced from PubChem (CID 67316100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).