ethyl 3-[(4-ethoxycarbonylphenyl)methyl]-2-propyl-4H-pyrrolo[2,3-d]imidazole-5-carboxylate

C21H25N3O4 — CID 15855501

IUPACethyl 3-[(4-ethoxycarbonylphenyl)methyl]-2-propyl-4H-pyrrolo[2,3-d]imidazole-5-carboxylate
SMILESCCCc1nc2cc(C(=O)OCC)[nH]c2n1Cc1ccc(C(=O)OCC)cc1
InChIInChI=1S/C21H25N3O4/c1-4-7-18-22-16-12-17(21(26)28-6-3)23-19(16)24(18)13-14-8-10-15(11-9-14)20(25)27-5-2/h8-12,23H,4-7,13H2,1-3H3
InChIKeyDCNFKBHQKUMNOZ-UHFFFAOYSA-N
MW383.45 g/mol
LogP3.72
Rot. Bonds8

About ethyl 3-[(4-ethoxycarbonylphenyl)methyl]-2-propyl-4H-pyrrolo[2,3-d]imidazole-5-carboxylate

ethyl 3-[(4-ethoxycarbonylphenyl)methyl]-2-propyl-4H-pyrrolo[2,3-d]imidazole-5-carboxylate (PubChem CID 15855501) has the molecular formula C21H25N3O4 and a molecular weight of 383.45 g/mol. Its IUPAC name is ethyl 3-[(4-ethoxycarbonylphenyl)methyl]-2-propyl-4H-pyrrolo[2,3-d]imidazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 3-[(4-ethoxycarbonylphenyl)methyl]-2-propyl-4H-pyrrolo[2,3-d]imidazole-5-carboxylate
PubChem CID15855501
Molecular FormulaC21H25N3O4
Molecular Weight383.45 g/mol
Exact Mass383.18
IUPAC Nameethyl 3-[(4-ethoxycarbonylphenyl)methyl]-2-propyl-4H-pyrrolo[2,3-d]imidazole-5-carboxylate
SMILESCCCc1nc2cc(C(=O)OCC)[nH]c2n1Cc1ccc(C(=O)OCC)cc1
InChIInChI=1S/C21H25N3O4/c1-4-7-18-22-16-12-17(21(26)28-6-3)23-19(16)24(18)13-14-8-10-15(11-9-14)20(25)27-5-2/h8-12,23H,4-7,13H2,1-3H3
InChIKeyDCNFKBHQKUMNOZ-UHFFFAOYSA-N
XLogP3.72
TPSA86.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.45
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

sodium 2-[4-[(5-methoxycarbonyl-2-propyl-4H-pyrrolo[2,3-d]imidazol-3-yl)methyl]phenyl]benzoate
CID 53323217
Ethyl 3,6,10-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene-11-carboxylate
CID 11009736
Ethyl 4-methyl-3,6,10-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene-11-carboxylate
CID 135463439
Butyl 4-methyl-3,6,10-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene-11-carboxylate
CID 135914614
Methyl 4-methyl-3,6,10-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene-11-carboxylate
CID 135914615
Ethyl 4-phenyl-3,6,10-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene-11-carboxylate
CID 135914631
Ethyl 4-(diethoxymethyl)-3,6,10-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene-11-carboxylate
CID 135914633
Ethyl 4-[(dimethylamino)methyl]-3,6,10-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene-11-carboxylate
CID 135914625
Ethyl 4-tert-butyl-3,6,10-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene-11-carboxylate
CID 135914626
Ethyl 4-propan-2-yl-3,6,10-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene-11-carboxylate
CID 135914627
Ethyl 4-(trifluoromethyl)-3,6,10-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene-11-carboxylate
CID 135914628
Ethyl 4-formyl-3,6,10-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene-11-carboxylate
CID 135923390

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(4-ethoxycarbonylphenyl)methyl]-2-propyl-4H-pyrrolo[2,3-d]imidazole-5-carboxylate?
The IUPAC name of ethyl 3-[(4-ethoxycarbonylphenyl)methyl]-2-propyl-4H-pyrrolo[2,3-d]imidazole-5-carboxylate (CID 15855501) is ethyl 3-[(4-ethoxycarbonylphenyl)methyl]-2-propyl-4H-pyrrolo[2,3-d]imidazole-5-carboxylate.
What is the SMILES notation for ethyl 3-[(4-ethoxycarbonylphenyl)methyl]-2-propyl-4H-pyrrolo[2,3-d]imidazole-5-carboxylate?
The canonical SMILES for ethyl 3-[(4-ethoxycarbonylphenyl)methyl]-2-propyl-4H-pyrrolo[2,3-d]imidazole-5-carboxylate is CCCc1nc2cc(C(=O)OCC)[nH]c2n1Cc1ccc(C(=O)OCC)cc1.
What is the InChIKey of ethyl 3-[(4-ethoxycarbonylphenyl)methyl]-2-propyl-4H-pyrrolo[2,3-d]imidazole-5-carboxylate?
The InChIKey is DCNFKBHQKUMNOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O4/c1-4-7-18-22-16-12-17(21(26)28-6-3)23-19(16)24(18)13-14-8-10-15(11-9-14)20(25)27-5-2/h8-12,23H,4-7,13H2,1-3H3.
What are the key properties of ethyl 3-[(4-ethoxycarbonylphenyl)methyl]-2-propyl-4H-pyrrolo[2,3-d]imidazole-5-carboxylate?
ethyl 3-[(4-ethoxycarbonylphenyl)methyl]-2-propyl-4H-pyrrolo[2,3-d]imidazole-5-carboxylate has a molecular weight of 383.45 g/mol, XLogP of 3.72, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(4-ethoxycarbonylphenyl)methyl]-2-propyl-4H-pyrrolo[2,3-d]imidazole-5-carboxylate is sourced from PubChem (CID 15855501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).