1-benzyl-3-pentyl-2-[6-(2H-tetrazol-5-ylmethoxy)naphthalen-2-yl]indole

C32H31N5O — CID 6450820

IUPAC1-benzyl-3-pentyl-2-[6-(2H-tetrazol-5-ylmethoxy)naphthalen-2-yl]indole
SMILESCCCCCc1c(-c2ccc3cc(OCc4nn[nH]n4)ccc3c2)n(Cc2ccccc2)c2ccccc12
InChIInChI=1S/C32H31N5O/c1-2-3-5-13-29-28-12-8-9-14-30(28)37(21-23-10-6-4-7-11-23)32(29)26-16-15-25-20-27(18-17-24(25)19-26)38-22-31-33-35-36-34-31/h4,6-12,14-20H,2-3,5,13,21-22H2,1H3,(H,33,34,35,36)
InChIKeyBDPXZFKVHDEPIQ-UHFFFAOYSA-N
MW501.63 g/mol
LogP7.33
Rot. Bonds10

About 1-benzyl-3-pentyl-2-[6-(2H-tetrazol-5-ylmethoxy)naphthalen-2-yl]indole

1-benzyl-3-pentyl-2-[6-(2H-tetrazol-5-ylmethoxy)naphthalen-2-yl]indole (PubChem CID 6450820) has the molecular formula C32H31N5O and a molecular weight of 501.63 g/mol. Its IUPAC name is 1-benzyl-3-pentyl-2-[6-(2H-tetrazol-5-ylmethoxy)naphthalen-2-yl]indole.

Molecular Properties

Compound Name1-benzyl-3-pentyl-2-[6-(2H-tetrazol-5-ylmethoxy)naphthalen-2-yl]indole
PubChem CID6450820
Molecular FormulaC32H31N5O
Molecular Weight501.63 g/mol
Exact Mass501.25
IUPAC Name1-benzyl-3-pentyl-2-[6-(2H-tetrazol-5-ylmethoxy)naphthalen-2-yl]indole
SMILESCCCCCc1c(-c2ccc3cc(OCc4nn[nH]n4)ccc3c2)n(Cc2ccccc2)c2ccccc12
InChIInChI=1S/C32H31N5O/c1-2-3-5-13-29-28-12-8-9-14-30(28)37(21-23-10-6-4-7-11-23)32(29)26-16-15-25-20-27(18-17-24(25)19-26)38-22-31-33-35-36-34-31/h4,6-12,14-20H,2-3,5,13,21-22H2,1H3,(H,33,34,35,36)
InChIKeyBDPXZFKVHDEPIQ-UHFFFAOYSA-N
XLogP7.33
TPSA68.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.63
LogP ≤ 57.33
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 1-benzyl-3-pentyl-2-[6-(2H-tetrazol-5-ylmethoxy)naphthalen-2-yl]indole?
The IUPAC name of 1-benzyl-3-pentyl-2-[6-(2H-tetrazol-5-ylmethoxy)naphthalen-2-yl]indole (CID 6450820) is 1-benzyl-3-pentyl-2-[6-(2H-tetrazol-5-ylmethoxy)naphthalen-2-yl]indole.
What is the SMILES notation for 1-benzyl-3-pentyl-2-[6-(2H-tetrazol-5-ylmethoxy)naphthalen-2-yl]indole?
The canonical SMILES for 1-benzyl-3-pentyl-2-[6-(2H-tetrazol-5-ylmethoxy)naphthalen-2-yl]indole is CCCCCc1c(-c2ccc3cc(OCc4nn[nH]n4)ccc3c2)n(Cc2ccccc2)c2ccccc12.
What is the InChIKey of 1-benzyl-3-pentyl-2-[6-(2H-tetrazol-5-ylmethoxy)naphthalen-2-yl]indole?
The InChIKey is BDPXZFKVHDEPIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31N5O/c1-2-3-5-13-29-28-12-8-9-14-30(28)37(21-23-10-6-4-7-11-23)32(29)26-16-15-25-20-27(18-17-24(25)19-26)38-22-31-33-35-36-34-31/h4,6-12,14-20H,2-3,5,13,21-22H2,1H3,(H,33,34,35,36).
What are the key properties of 1-benzyl-3-pentyl-2-[6-(2H-tetrazol-5-ylmethoxy)naphthalen-2-yl]indole?
1-benzyl-3-pentyl-2-[6-(2H-tetrazol-5-ylmethoxy)naphthalen-2-yl]indole has a molecular weight of 501.63 g/mol, XLogP of 7.33, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-pentyl-2-[6-(2H-tetrazol-5-ylmethoxy)naphthalen-2-yl]indole is sourced from PubChem (CID 6450820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).