N-[3-(diethylamino)propyl]-4-(2,3-dihydroindol-1-yl)-3-imidazol-1-yl-4-oxobutanamide

C22H31N5O2 — CID 3552689

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

About N-[3-(diethylamino)propyl]-4-(2,3-dihydroindol-1-yl)-3-imidazol-1-yl-4-oxobutanamide

N-[3-(diethylamino)propyl]-4-(2,3-dihydroindol-1-yl)-3-imidazol-1-yl-4-oxobutanamide (PubChem CID 3552689) has the molecular formula C22H31N5O2 and a molecular weight of 397.52 g/mol. Its IUPAC name is N-[3-(diethylamino)propyl]-4-(2,3-dihydroindol-1-yl)-3-imidazol-1-yl-4-oxobutanamide.

Molecular Properties

Compound NameN-[3-(diethylamino)propyl]-4-(2,3-dihydroindol-1-yl)-3-imidazol-1-yl-4-oxobutanamide
PubChem CID3552689
Molecular FormulaC22H31N5O2
Molecular Weight397.52 g/mol
Exact Mass397.25
IUPAC NameN-[3-(diethylamino)propyl]-4-(2,3-dihydroindol-1-yl)-3-imidazol-1-yl-4-oxobutanamide
SMILESCCN(CC)CCCNC(=O)CC(C(=O)N1CCc2ccccc21)n1ccnc1
InChIInChI=1S/C22H31N5O2/c1-3-25(4-2)13-7-11-24-21(28)16-20(26-15-12-23-17-26)22(29)27-14-10-18-8-5-6-9-19(18)27/h5-6,8-9,12,15,17,20H,3-4,7,10-11,13-14,16H2,1-2H3,(H,24,28)
InChIKeyMWVPWAKXYTZEJF-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

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 N-[3-(diethylamino)propyl]-4-(2,3-dihydroindol-1-yl)-3-imidazol-1-yl-4-oxobutanamide?
The IUPAC name of N-[3-(diethylamino)propyl]-4-(2,3-dihydroindol-1-yl)-3-imidazol-1-yl-4-oxobutanamide (CID 3552689) is N-[3-(diethylamino)propyl]-4-(2,3-dihydroindol-1-yl)-3-imidazol-1-yl-4-oxobutanamide.
What is the SMILES notation for N-[3-(diethylamino)propyl]-4-(2,3-dihydroindol-1-yl)-3-imidazol-1-yl-4-oxobutanamide?
The canonical SMILES for N-[3-(diethylamino)propyl]-4-(2,3-dihydroindol-1-yl)-3-imidazol-1-yl-4-oxobutanamide is CCN(CC)CCCNC(=O)CC(C(=O)N1CCc2ccccc21)n1ccnc1.
What is the InChIKey of N-[3-(diethylamino)propyl]-4-(2,3-dihydroindol-1-yl)-3-imidazol-1-yl-4-oxobutanamide?
The InChIKey is MWVPWAKXYTZEJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N5O2/c1-3-25(4-2)13-7-11-24-21(28)16-20(26-15-12-23-17-26)22(29)27-14-10-18-8-5-6-9-19(18)27/h5-6,8-9,12,15,17,20H,3-4,7,10-11,13-14,16H2,1-2H3,(H,24,28).
What are the key properties of N-[3-(diethylamino)propyl]-4-(2,3-dihydroindol-1-yl)-3-imidazol-1-yl-4-oxobutanamide?
N-[3-(diethylamino)propyl]-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-[3-(diethylamino)propyl]-4-(2,3-dihydroindol-1-yl)-3-imidazol-1-yl-4-oxobutanamide is sourced from PubChem (CID 3552689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).