1'-[[5-(aminomethyl)-1-(3-methylbutyl)benzimidazol-2-yl]methyl]-5'-fluorospiro[cyclopropane-1,3'-indole]-2'-one

C24H27FN4O — CID 164624741

IUPAC1'-[[5-(aminomethyl)-1-(3-methylbutyl)benzimidazol-2-yl]methyl]-5'-fluorospiro[cyclopropane-1,3'-indole]-2'-one
SMILESCC(C)CCn1c(CN2C(=O)C3(CC3)c3cc(F)ccc32)nc2cc(CN)ccc21
InChIInChI=1S/C24H27FN4O/c1-15(2)7-10-28-21-5-3-16(13-26)11-19(21)27-22(28)14-29-20-6-4-17(25)12-18(20)24(8-9-24)23(29)30/h3-6,11-12,15H,7-10,13-14,26H2,1-2H3
InChIKeyDWHITVAUIBSDEK-UHFFFAOYSA-N
MW406.51 g/mol
LogP4.26
Rot. Bonds6

About 1'-[[5-(aminomethyl)-1-(3-methylbutyl)benzimidazol-2-yl]methyl]-5'-fluorospiro[cyclopropane-1,3'-indole]-2'-one

1'-[[5-(aminomethyl)-1-(3-methylbutyl)benzimidazol-2-yl]methyl]-5'-fluorospiro[cyclopropane-1,3'-indole]-2'-one (PubChem CID 164624741) has the molecular formula C24H27FN4O and a molecular weight of 406.51 g/mol. Its IUPAC name is 1'-[[5-(aminomethyl)-1-(3-methylbutyl)benzimidazol-2-yl]methyl]-5'-fluorospiro[cyclopropane-1,3'-indole]-2'-one.

Molecular Properties

Compound Name1'-[[5-(aminomethyl)-1-(3-methylbutyl)benzimidazol-2-yl]methyl]-5'-fluorospiro[cyclopropane-1,3'-indole]-2'-one
PubChem CID164624741
Molecular FormulaC24H27FN4O
Molecular Weight406.51 g/mol
Exact Mass406.22
IUPAC Name1'-[[5-(aminomethyl)-1-(3-methylbutyl)benzimidazol-2-yl]methyl]-5'-fluorospiro[cyclopropane-1,3'-indole]-2'-one
SMILESCC(C)CCn1c(CN2C(=O)C3(CC3)c3cc(F)ccc32)nc2cc(CN)ccc21
InChIInChI=1S/C24H27FN4O/c1-15(2)7-10-28-21-5-3-16(13-26)11-19(21)27-22(28)14-29-20-6-4-17(25)12-18(20)24(8-9-24)23(29)30/h3-6,11-12,15H,7-10,13-14,26H2,1-2H3
InChIKeyDWHITVAUIBSDEK-UHFFFAOYSA-N
XLogP4.26
TPSA64.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.51
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1'-[[5-(aminomethyl)-1-(3-methylbutyl)benzimidazol-2-yl]methyl]-5'-fluorospiro[cyclopropane-1,3'-indole]-2'-one?
The IUPAC name of 1'-[[5-(aminomethyl)-1-(3-methylbutyl)benzimidazol-2-yl]methyl]-5'-fluorospiro[cyclopropane-1,3'-indole]-2'-one (CID 164624741) is 1'-[[5-(aminomethyl)-1-(3-methylbutyl)benzimidazol-2-yl]methyl]-5'-fluorospiro[cyclopropane-1,3'-indole]-2'-one.
What is the SMILES notation for 1'-[[5-(aminomethyl)-1-(3-methylbutyl)benzimidazol-2-yl]methyl]-5'-fluorospiro[cyclopropane-1,3'-indole]-2'-one?
The canonical SMILES for 1'-[[5-(aminomethyl)-1-(3-methylbutyl)benzimidazol-2-yl]methyl]-5'-fluorospiro[cyclopropane-1,3'-indole]-2'-one is CC(C)CCn1c(CN2C(=O)C3(CC3)c3cc(F)ccc32)nc2cc(CN)ccc21.
What is the InChIKey of 1'-[[5-(aminomethyl)-1-(3-methylbutyl)benzimidazol-2-yl]methyl]-5'-fluorospiro[cyclopropane-1,3'-indole]-2'-one?
The InChIKey is DWHITVAUIBSDEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27FN4O/c1-15(2)7-10-28-21-5-3-16(13-26)11-19(21)27-22(28)14-29-20-6-4-17(25)12-18(20)24(8-9-24)23(29)30/h3-6,11-12,15H,7-10,13-14,26H2,1-2H3.
What are the key properties of 1'-[[5-(aminomethyl)-1-(3-methylbutyl)benzimidazol-2-yl]methyl]-5'-fluorospiro[cyclopropane-1,3'-indole]-2'-one?
1'-[[5-(aminomethyl)-1-(3-methylbutyl)benzimidazol-2-yl]methyl]-5'-fluorospiro[cyclopropane-1,3'-indole]-2'-one has a molecular weight of 406.51 g/mol, XLogP of 4.26, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-[[5-(aminomethyl)-1-(3-methylbutyl)benzimidazol-2-yl]methyl]-5'-fluorospiro[cyclopropane-1,3'-indole]-2'-one is sourced from PubChem (CID 164624741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).