ethyl 4-(1H-indol-3-yl)-2-propyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate

C24H24N4O2 — CID 17355122

IUPACethyl 4-(1H-indol-3-yl)-2-propyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
SMILESCCCC1=C(C(=O)OCC)C(c2c[nH]c3ccccc23)n2c(nc3ccccc32)N1
InChIInChI=1S/C24H24N4O2/c1-3-9-19-21(23(29)30-4-2)22(16-14-25-17-11-6-5-10-15(16)17)28-20-13-8-7-12-18(20)26-24(28)27-19/h5-8,10-14,22,25H,3-4,9H2,1-2H3,(H,26,27)
InChIKeyJUZQVHAZMKOLLQ-UHFFFAOYSA-N
MW400.48 g/mol
LogP5.15
Rot. Bonds5

About ethyl 4-(1H-indol-3-yl)-2-propyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate

ethyl 4-(1H-indol-3-yl)-2-propyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate (PubChem CID 17355122) has the molecular formula C24H24N4O2 and a molecular weight of 400.48 g/mol. Its IUPAC name is ethyl 4-(1H-indol-3-yl)-2-propyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-(1H-indol-3-yl)-2-propyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
PubChem CID17355122
Molecular FormulaC24H24N4O2
Molecular Weight400.48 g/mol
Exact Mass400.19
IUPAC Nameethyl 4-(1H-indol-3-yl)-2-propyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
SMILESCCCC1=C(C(=O)OCC)C(c2c[nH]c3ccccc23)n2c(nc3ccccc32)N1
InChIInChI=1S/C24H24N4O2/c1-3-9-19-21(23(29)30-4-2)22(16-14-25-17-11-6-5-10-15(16)17)28-20-13-8-7-12-18(20)26-24(28)27-19/h5-8,10-14,22,25H,3-4,9H2,1-2H3,(H,26,27)
InChIKeyJUZQVHAZMKOLLQ-UHFFFAOYSA-N
XLogP5.15
TPSA71.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.48
LogP ≤ 55.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(1H-indol-3-yl)-2-propyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate?
The IUPAC name of ethyl 4-(1H-indol-3-yl)-2-propyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate (CID 17355122) is ethyl 4-(1H-indol-3-yl)-2-propyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate.
What is the SMILES notation for ethyl 4-(1H-indol-3-yl)-2-propyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate?
The canonical SMILES for ethyl 4-(1H-indol-3-yl)-2-propyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate is CCCC1=C(C(=O)OCC)C(c2c[nH]c3ccccc23)n2c(nc3ccccc32)N1.
What is the InChIKey of ethyl 4-(1H-indol-3-yl)-2-propyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate?
The InChIKey is JUZQVHAZMKOLLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N4O2/c1-3-9-19-21(23(29)30-4-2)22(16-14-25-17-11-6-5-10-15(16)17)28-20-13-8-7-12-18(20)26-24(28)27-19/h5-8,10-14,22,25H,3-4,9H2,1-2H3,(H,26,27).
What are the key properties of ethyl 4-(1H-indol-3-yl)-2-propyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate?
ethyl 4-(1H-indol-3-yl)-2-propyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate has a molecular weight of 400.48 g/mol, XLogP of 5.15, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(1H-indol-3-yl)-2-propyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate is sourced from PubChem (CID 17355122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).