2-[1-bromo-6-[1-[(4-tert-butylphenyl)methyl]-3-pentylindol-2-yl]naphthalen-2-yl]oxyacetonitrile

C36H37BrN2O — CID 22327339

IUPAC2-[1-bromo-6-[1-[(4-tert-butylphenyl)methyl]-3-pentylindol-2-yl]naphthalen-2-yl]oxyacetonitrile
SMILESCCCCCc1c(-c2ccc3c(Br)c(OCC#N)ccc3c2)n(Cc2ccc(C(C)(C)C)cc2)c2ccccc12
InChIInChI=1S/C36H37BrN2O/c1-5-6-7-11-31-30-10-8-9-12-32(30)39(24-25-13-17-28(18-14-25)36(2,3)4)35(31)27-15-19-29-26(23-27)16-20-33(34(29)37)40-22-21-38/h8-10,12-20,23H,5-7,11,22,24H2,1-4H3
InChIKeyNUTVHXDLRUAAEP-UHFFFAOYSA-N
MW593.61 g/mol
LogP10.20
Rot. Bonds9

About 2-[1-bromo-6-[1-[(4-tert-butylphenyl)methyl]-3-pentylindol-2-yl]naphthalen-2-yl]oxyacetonitrile

2-[1-bromo-6-[1-[(4-tert-butylphenyl)methyl]-3-pentylindol-2-yl]naphthalen-2-yl]oxyacetonitrile (PubChem CID 22327339) has the molecular formula C36H37BrN2O and a molecular weight of 593.61 g/mol. Its IUPAC name is 2-[1-bromo-6-[1-[(4-tert-butylphenyl)methyl]-3-pentylindol-2-yl]naphthalen-2-yl]oxyacetonitrile.

Molecular Properties

Compound Name2-[1-bromo-6-[1-[(4-tert-butylphenyl)methyl]-3-pentylindol-2-yl]naphthalen-2-yl]oxyacetonitrile
PubChem CID22327339
Molecular FormulaC36H37BrN2O
Molecular Weight593.61 g/mol
Exact Mass592.21
IUPAC Name2-[1-bromo-6-[1-[(4-tert-butylphenyl)methyl]-3-pentylindol-2-yl]naphthalen-2-yl]oxyacetonitrile
SMILESCCCCCc1c(-c2ccc3c(Br)c(OCC#N)ccc3c2)n(Cc2ccc(C(C)(C)C)cc2)c2ccccc12
InChIInChI=1S/C36H37BrN2O/c1-5-6-7-11-31-30-10-8-9-12-32(30)39(24-25-13-17-28(18-14-25)36(2,3)4)35(31)27-15-19-29-26(23-27)16-20-33(34(29)37)40-22-21-38/h8-10,12-20,23H,5-7,11,22,24H2,1-4H3
InChIKeyNUTVHXDLRUAAEP-UHFFFAOYSA-N
XLogP10.20
TPSA37.95 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.61
LogP ≤ 510.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 2-[1-bromo-6-[1-[(4-tert-butylphenyl)methyl]-3-pentylindol-2-yl]naphthalen-2-yl]oxyacetonitrile?
The IUPAC name of 2-[1-bromo-6-[1-[(4-tert-butylphenyl)methyl]-3-pentylindol-2-yl]naphthalen-2-yl]oxyacetonitrile (CID 22327339) is 2-[1-bromo-6-[1-[(4-tert-butylphenyl)methyl]-3-pentylindol-2-yl]naphthalen-2-yl]oxyacetonitrile.
What is the SMILES notation for 2-[1-bromo-6-[1-[(4-tert-butylphenyl)methyl]-3-pentylindol-2-yl]naphthalen-2-yl]oxyacetonitrile?
The canonical SMILES for 2-[1-bromo-6-[1-[(4-tert-butylphenyl)methyl]-3-pentylindol-2-yl]naphthalen-2-yl]oxyacetonitrile is CCCCCc1c(-c2ccc3c(Br)c(OCC#N)ccc3c2)n(Cc2ccc(C(C)(C)C)cc2)c2ccccc12.
What is the InChIKey of 2-[1-bromo-6-[1-[(4-tert-butylphenyl)methyl]-3-pentylindol-2-yl]naphthalen-2-yl]oxyacetonitrile?
The InChIKey is NUTVHXDLRUAAEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H37BrN2O/c1-5-6-7-11-31-30-10-8-9-12-32(30)39(24-25-13-17-28(18-14-25)36(2,3)4)35(31)27-15-19-29-26(23-27)16-20-33(34(29)37)40-22-21-38/h8-10,12-20,23H,5-7,11,22,24H2,1-4H3.
What are the key properties of 2-[1-bromo-6-[1-[(4-tert-butylphenyl)methyl]-3-pentylindol-2-yl]naphthalen-2-yl]oxyacetonitrile?
2-[1-bromo-6-[1-[(4-tert-butylphenyl)methyl]-3-pentylindol-2-yl]naphthalen-2-yl]oxyacetonitrile has a molecular weight of 593.61 g/mol, XLogP of 10.20, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-bromo-6-[1-[(4-tert-butylphenyl)methyl]-3-pentylindol-2-yl]naphthalen-2-yl]oxyacetonitrile is sourced from PubChem (CID 22327339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).