2-amino-1'-[[1-(4-bromobutyl)triazol-4-yl]methyl]-2'-oxospiro[chromene-4,3'-indole]-3-carbonitrile

C24H21BrN6O2 — CID 155544409

IUPAC2-amino-1'-[[1-(4-bromobutyl)triazol-4-yl]methyl]-2'-oxospiro[chromene-4,3'-indole]-3-carbonitrile
SMILESN#CC1=C(N)Oc2ccccc2C12C(=O)N(Cc1cn(CCCCBr)nn1)c1ccccc12
InChIInChI=1S/C24H21BrN6O2/c25-11-5-6-12-30-14-16(28-29-30)15-31-20-9-3-1-7-17(20)24(23(31)32)18-8-2-4-10-21(18)33-22(27)19(24)13-26/h1-4,7-10,14H,5-6,11-12,15,27H2
InChIKeyFHNKXFUSXKNCAD-UHFFFAOYSA-N
MW505.38 g/mol
LogP3.37
Rot. Bonds6

About 2-amino-1'-[[1-(4-bromobutyl)triazol-4-yl]methyl]-2'-oxospiro[chromene-4,3'-indole]-3-carbonitrile

2-amino-1'-[[1-(4-bromobutyl)triazol-4-yl]methyl]-2'-oxospiro[chromene-4,3'-indole]-3-carbonitrile (PubChem CID 155544409) has the molecular formula C24H21BrN6O2 and a molecular weight of 505.38 g/mol. Its IUPAC name is 2-amino-1'-[[1-(4-bromobutyl)triazol-4-yl]methyl]-2'-oxospiro[chromene-4,3'-indole]-3-carbonitrile.

Molecular Properties

Compound Name2-amino-1'-[[1-(4-bromobutyl)triazol-4-yl]methyl]-2'-oxospiro[chromene-4,3'-indole]-3-carbonitrile
PubChem CID155544409
Molecular FormulaC24H21BrN6O2
Molecular Weight505.38 g/mol
Exact Mass504.09
IUPAC Name2-amino-1'-[[1-(4-bromobutyl)triazol-4-yl]methyl]-2'-oxospiro[chromene-4,3'-indole]-3-carbonitrile
SMILESN#CC1=C(N)Oc2ccccc2C12C(=O)N(Cc1cn(CCCCBr)nn1)c1ccccc12
InChIInChI=1S/C24H21BrN6O2/c25-11-5-6-12-30-14-16(28-29-30)15-31-20-9-3-1-7-17(20)24(23(31)32)18-8-2-4-10-21(18)33-22(27)19(24)13-26/h1-4,7-10,14H,5-6,11-12,15,27H2
InChIKeyFHNKXFUSXKNCAD-UHFFFAOYSA-N
XLogP3.37
TPSA110.06 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.38
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-amino-1'-[[1-(4-bromobutyl)triazol-4-yl]methyl]-2'-oxospiro[chromene-4,3'-indole]-3-carbonitrile?
The IUPAC name of 2-amino-1'-[[1-(4-bromobutyl)triazol-4-yl]methyl]-2'-oxospiro[chromene-4,3'-indole]-3-carbonitrile (CID 155544409) is 2-amino-1'-[[1-(4-bromobutyl)triazol-4-yl]methyl]-2'-oxospiro[chromene-4,3'-indole]-3-carbonitrile.
What is the SMILES notation for 2-amino-1'-[[1-(4-bromobutyl)triazol-4-yl]methyl]-2'-oxospiro[chromene-4,3'-indole]-3-carbonitrile?
The canonical SMILES for 2-amino-1'-[[1-(4-bromobutyl)triazol-4-yl]methyl]-2'-oxospiro[chromene-4,3'-indole]-3-carbonitrile is N#CC1=C(N)Oc2ccccc2C12C(=O)N(Cc1cn(CCCCBr)nn1)c1ccccc12.
What is the InChIKey of 2-amino-1'-[[1-(4-bromobutyl)triazol-4-yl]methyl]-2'-oxospiro[chromene-4,3'-indole]-3-carbonitrile?
The InChIKey is FHNKXFUSXKNCAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21BrN6O2/c25-11-5-6-12-30-14-16(28-29-30)15-31-20-9-3-1-7-17(20)24(23(31)32)18-8-2-4-10-21(18)33-22(27)19(24)13-26/h1-4,7-10,14H,5-6,11-12,15,27H2.
What are the key properties of 2-amino-1'-[[1-(4-bromobutyl)triazol-4-yl]methyl]-2'-oxospiro[chromene-4,3'-indole]-3-carbonitrile?
2-amino-1'-[[1-(4-bromobutyl)triazol-4-yl]methyl]-2'-oxospiro[chromene-4,3'-indole]-3-carbonitrile has a molecular weight of 505.38 g/mol, XLogP of 3.37, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1'-[[1-(4-bromobutyl)triazol-4-yl]methyl]-2'-oxospiro[chromene-4,3'-indole]-3-carbonitrile is sourced from PubChem (CID 155544409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).