1-[[5-(aminomethyl)-1-(3-methylbutyl)benzimidazol-2-yl]methyl]spiro[indole-3,4'-oxane]-2-one

C26H32N4O2 — CID 164625740

IUPAC1-[[5-(aminomethyl)-1-(3-methylbutyl)benzimidazol-2-yl]methyl]spiro[indole-3,4'-oxane]-2-one
SMILESCC(C)CCn1c(CN2C(=O)C3(CCOCC3)c3ccccc32)nc2cc(CN)ccc21
InChIInChI=1S/C26H32N4O2/c1-18(2)9-12-29-23-8-7-19(16-27)15-21(23)28-24(29)17-30-22-6-4-3-5-20(22)26(25(30)31)10-13-32-14-11-26/h3-8,15,18H,9-14,16-17,27H2,1-2H3
InChIKeyFKHDREWMQRFOCG-UHFFFAOYSA-N
MW432.57 g/mol
LogP4.14
Rot. Bonds6

About 1-[[5-(aminomethyl)-1-(3-methylbutyl)benzimidazol-2-yl]methyl]spiro[indole-3,4'-oxane]-2-one

1-[[5-(aminomethyl)-1-(3-methylbutyl)benzimidazol-2-yl]methyl]spiro[indole-3,4'-oxane]-2-one (PubChem CID 164625740) has the molecular formula C26H32N4O2 and a molecular weight of 432.57 g/mol. Its IUPAC name is 1-[[5-(aminomethyl)-1-(3-methylbutyl)benzimidazol-2-yl]methyl]spiro[indole-3,4'-oxane]-2-one.

Molecular Properties

Compound Name1-[[5-(aminomethyl)-1-(3-methylbutyl)benzimidazol-2-yl]methyl]spiro[indole-3,4'-oxane]-2-one
PubChem CID164625740
Molecular FormulaC26H32N4O2
Molecular Weight432.57 g/mol
Exact Mass432.25
IUPAC Name1-[[5-(aminomethyl)-1-(3-methylbutyl)benzimidazol-2-yl]methyl]spiro[indole-3,4'-oxane]-2-one
SMILESCC(C)CCn1c(CN2C(=O)C3(CCOCC3)c3ccccc32)nc2cc(CN)ccc21
InChIInChI=1S/C26H32N4O2/c1-18(2)9-12-29-23-8-7-19(16-27)15-21(23)28-24(29)17-30-22-6-4-3-5-20(22)26(25(30)31)10-13-32-14-11-26/h3-8,15,18H,9-14,16-17,27H2,1-2H3
InChIKeyFKHDREWMQRFOCG-UHFFFAOYSA-N
XLogP4.14
TPSA73.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.57
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-[[5-(aminomethyl)-1-(3-methylbutyl)benzimidazol-2-yl]methyl]spiro[indole-3,4'-oxane]-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[[5-(aminomethyl)-1-(3-methylbutyl)benzimidazol-2-yl]methyl]spiro[indole-3,4'-oxane]-2-one?
The IUPAC name of 1-[[5-(aminomethyl)-1-(3-methylbutyl)benzimidazol-2-yl]methyl]spiro[indole-3,4'-oxane]-2-one (CID 164625740) is 1-[[5-(aminomethyl)-1-(3-methylbutyl)benzimidazol-2-yl]methyl]spiro[indole-3,4'-oxane]-2-one.
What is the SMILES notation for 1-[[5-(aminomethyl)-1-(3-methylbutyl)benzimidazol-2-yl]methyl]spiro[indole-3,4'-oxane]-2-one?
The canonical SMILES for 1-[[5-(aminomethyl)-1-(3-methylbutyl)benzimidazol-2-yl]methyl]spiro[indole-3,4'-oxane]-2-one is CC(C)CCn1c(CN2C(=O)C3(CCOCC3)c3ccccc32)nc2cc(CN)ccc21.
What is the InChIKey of 1-[[5-(aminomethyl)-1-(3-methylbutyl)benzimidazol-2-yl]methyl]spiro[indole-3,4'-oxane]-2-one?
The InChIKey is FKHDREWMQRFOCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N4O2/c1-18(2)9-12-29-23-8-7-19(16-27)15-21(23)28-24(29)17-30-22-6-4-3-5-20(22)26(25(30)31)10-13-32-14-11-26/h3-8,15,18H,9-14,16-17,27H2,1-2H3.
What are the key properties of 1-[[5-(aminomethyl)-1-(3-methylbutyl)benzimidazol-2-yl]methyl]spiro[indole-3,4'-oxane]-2-one?
1-[[5-(aminomethyl)-1-(3-methylbutyl)benzimidazol-2-yl]methyl]spiro[indole-3,4'-oxane]-2-one has a molecular weight of 432.57 g/mol, XLogP of 4.14, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-(aminomethyl)-1-(3-methylbutyl)benzimidazol-2-yl]methyl]spiro[indole-3,4'-oxane]-2-one is sourced from PubChem (CID 164625740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).