N-[2-[butyl(methyl)amino]ethyl]-4-(2,3-dihydroindol-1-yl)-3-imidazol-1-yl-4-oxobutanamide

C22H31N5O2 — CID 3626948

IUPACN-[2-[butyl(methyl)amino]ethyl]-4-(2,3-dihydroindol-1-yl)-3-imidazol-1-yl-4-oxobutanamide
SMILESCCCCN(C)CCNC(=O)CC(C(=O)N1CCc2ccccc21)n1ccnc1
InChIInChI=1S/C22H31N5O2/c1-3-4-12-25(2)14-11-24-21(28)16-20(26-15-10-23-17-26)22(29)27-13-9-18-7-5-6-8-19(18)27/h5-8,10,15,17,20H,3-4,9,11-14,16H2,1-2H3,(H,24,28)
InChIKeyYJHMDDOZJMATNQ-UHFFFAOYSA-N
MW397.52 g/mol
LogP2.25
Rot. Bonds10

About N-[2-[butyl(methyl)amino]ethyl]-4-(2,3-dihydroindol-1-yl)-3-imidazol-1-yl-4-oxobutanamide

N-[2-[butyl(methyl)amino]ethyl]-4-(2,3-dihydroindol-1-yl)-3-imidazol-1-yl-4-oxobutanamide (PubChem CID 3626948) has the molecular formula C22H31N5O2 and a molecular weight of 397.52 g/mol. Its IUPAC name is N-[2-[butyl(methyl)amino]ethyl]-4-(2,3-dihydroindol-1-yl)-3-imidazol-1-yl-4-oxobutanamide.

Molecular Properties

Compound NameN-[2-[butyl(methyl)amino]ethyl]-4-(2,3-dihydroindol-1-yl)-3-imidazol-1-yl-4-oxobutanamide
PubChem CID3626948
Molecular FormulaC22H31N5O2
Molecular Weight397.52 g/mol
Exact Mass397.25
IUPAC NameN-[2-[butyl(methyl)amino]ethyl]-4-(2,3-dihydroindol-1-yl)-3-imidazol-1-yl-4-oxobutanamide
SMILESCCCCN(C)CCNC(=O)CC(C(=O)N1CCc2ccccc21)n1ccnc1
InChIInChI=1S/C22H31N5O2/c1-3-4-12-25(2)14-11-24-21(28)16-20(26-15-10-23-17-26)22(29)27-13-9-18-7-5-6-8-19(18)27/h5-8,10,15,17,20H,3-4,9,11-14,16H2,1-2H3,(H,24,28)
InChIKeyYJHMDDOZJMATNQ-UHFFFAOYSA-N
XLogP2.25
TPSA70.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.52
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-[butyl(methyl)amino]ethyl]-4-(2,3-dihydroindol-1-yl)-3-imidazol-1-yl-4-oxobutanamide?
The IUPAC name of N-[2-[butyl(methyl)amino]ethyl]-4-(2,3-dihydroindol-1-yl)-3-imidazol-1-yl-4-oxobutanamide (CID 3626948) is N-[2-[butyl(methyl)amino]ethyl]-4-(2,3-dihydroindol-1-yl)-3-imidazol-1-yl-4-oxobutanamide.
What is the SMILES notation for N-[2-[butyl(methyl)amino]ethyl]-4-(2,3-dihydroindol-1-yl)-3-imidazol-1-yl-4-oxobutanamide?
The canonical SMILES for N-[2-[butyl(methyl)amino]ethyl]-4-(2,3-dihydroindol-1-yl)-3-imidazol-1-yl-4-oxobutanamide is CCCCN(C)CCNC(=O)CC(C(=O)N1CCc2ccccc21)n1ccnc1.
What is the InChIKey of N-[2-[butyl(methyl)amino]ethyl]-4-(2,3-dihydroindol-1-yl)-3-imidazol-1-yl-4-oxobutanamide?
The InChIKey is YJHMDDOZJMATNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N5O2/c1-3-4-12-25(2)14-11-24-21(28)16-20(26-15-10-23-17-26)22(29)27-13-9-18-7-5-6-8-19(18)27/h5-8,10,15,17,20H,3-4,9,11-14,16H2,1-2H3,(H,24,28).
What are the key properties of N-[2-[butyl(methyl)amino]ethyl]-4-(2,3-dihydroindol-1-yl)-3-imidazol-1-yl-4-oxobutanamide?
N-[2-[butyl(methyl)amino]ethyl]-4-(2,3-dihydroindol-1-yl)-3-imidazol-1-yl-4-oxobutanamide has a molecular weight of 397.52 g/mol, XLogP of 2.25, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[butyl(methyl)amino]ethyl]-4-(2,3-dihydroindol-1-yl)-3-imidazol-1-yl-4-oxobutanamide is sourced from PubChem (CID 3626948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).