sodium 2-[4-[(5-methoxycarbonyl-2-propyl-4H-pyrrolo[2,3-d]imidazol-3-yl)methyl]phenyl]benzoate

C24H22N3NaO4 — CID 53323217

IUPACsodium 2-[4-[(5-methoxycarbonyl-2-propyl-4H-pyrrolo[2,3-d]imidazol-3-yl)methyl]phenyl]benzoate
SMILESCCCc1nc2cc(C(=O)OC)[nH]c2n1Cc1ccc(-c2ccccc2C(=O)[O-])cc1.[Na+]
InChIInChI=1S/C24H23N3O4.Na/c1-3-6-21-25-19-13-20(24(30)31-2)26-22(19)27(21)14-15-9-11-16(12-10-15)17-7-4-5-8-18(17)23(28)29;/h4-5,7-13,26H,3,6,14H2,1-2H3,(H,28,29);/q;+1/p-1
InChIKeyKFRMPQWTKVSBDW-UHFFFAOYSA-M
MW439.45 g/mol
LogP0.19
Rot. Bonds7

About sodium 2-[4-[(5-methoxycarbonyl-2-propyl-4H-pyrrolo[2,3-d]imidazol-3-yl)methyl]phenyl]benzoate

sodium 2-[4-[(5-methoxycarbonyl-2-propyl-4H-pyrrolo[2,3-d]imidazol-3-yl)methyl]phenyl]benzoate (PubChem CID 53323217) has the molecular formula C24H22N3NaO4 and a molecular weight of 439.45 g/mol. Its IUPAC name is sodium 2-[4-[(5-methoxycarbonyl-2-propyl-4H-pyrrolo[2,3-d]imidazol-3-yl)methyl]phenyl]benzoate.

Molecular Properties

Compound Namesodium 2-[4-[(5-methoxycarbonyl-2-propyl-4H-pyrrolo[2,3-d]imidazol-3-yl)methyl]phenyl]benzoate
PubChem CID53323217
Molecular FormulaC24H22N3NaO4
Molecular Weight439.45 g/mol
Exact Mass439.15
IUPAC Namesodium 2-[4-[(5-methoxycarbonyl-2-propyl-4H-pyrrolo[2,3-d]imidazol-3-yl)methyl]phenyl]benzoate
SMILESCCCc1nc2cc(C(=O)OC)[nH]c2n1Cc1ccc(-c2ccccc2C(=O)[O-])cc1.[Na+]
InChIInChI=1S/C24H23N3O4.Na/c1-3-6-21-25-19-13-20(24(30)31-2)26-22(19)27(21)14-15-9-11-16(12-10-15)17-7-4-5-8-18(17)23(28)29;/h4-5,7-13,26H,3,6,14H2,1-2H3,(H,28,29);/q;+1/p-1
InChIKeyKFRMPQWTKVSBDW-UHFFFAOYSA-M
XLogP0.19
TPSA100.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.45
LogP ≤ 50.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[4-[(2-butyl-5-methoxycarbonyl-4H-pyrrolo[2,3-d]imidazol-3-yl)methyl]phenyl]benzoic acid
CID 67024372
methyl 2-[4-[(6-chloro-7-methyl-2-propylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]benzoate
CID 21464282
2-[4-[(2-butyl-5-ethoxycarbonyl-4-methyl-6-oxopyrimidin-1-yl)methyl]phenyl]benzoate
CID 91928662
methyl 2-[4-[(5-formyl-2-propylimidazol-1-yl)methyl]phenyl]benzoate
CID 11035827
2-[4-[(6,7-dihydroxy-5-oxo-2-propylcyclohepta[d]imidazol-1-yl)methyl]phenyl]benzoic acid
CID 19102840
methyl 2-butyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate
CID 14962909
2-[4-[[6-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid
CID 10051708
tert-butyl 2-[4-[[6-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoate
CID 151635163
propan-2-yl 2-propyl-3-[[4-[2-(2H-triazol-4-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate
CID 58209419
methyl 2-butyl-3-[[4-(2-formylphenyl)phenyl]methyl]benzimidazole-4-carboxylate
CID 54450185
methyl 2-[4-[[2-butyl-5-ethylsulfanyl-4-(hydroxymethyl)imidazol-1-yl]methyl]phenyl]benzoate
CID 21479036
2-[4-[(6-carbonochloridoyl-4-methyl-2-propylbenzimidazol-1-yl)methyl]phenyl]benzoic acid
CID 19964443

Frequently Asked Questions

What is the IUPAC name of sodium 2-[4-[(5-methoxycarbonyl-2-propyl-4H-pyrrolo[2,3-d]imidazol-3-yl)methyl]phenyl]benzoate?
The IUPAC name of sodium 2-[4-[(5-methoxycarbonyl-2-propyl-4H-pyrrolo[2,3-d]imidazol-3-yl)methyl]phenyl]benzoate (CID 53323217) is sodium 2-[4-[(5-methoxycarbonyl-2-propyl-4H-pyrrolo[2,3-d]imidazol-3-yl)methyl]phenyl]benzoate.
What is the SMILES notation for sodium 2-[4-[(5-methoxycarbonyl-2-propyl-4H-pyrrolo[2,3-d]imidazol-3-yl)methyl]phenyl]benzoate?
The canonical SMILES for sodium 2-[4-[(5-methoxycarbonyl-2-propyl-4H-pyrrolo[2,3-d]imidazol-3-yl)methyl]phenyl]benzoate is CCCc1nc2cc(C(=O)OC)[nH]c2n1Cc1ccc(-c2ccccc2C(=O)[O-])cc1.[Na+].
What is the InChIKey of sodium 2-[4-[(5-methoxycarbonyl-2-propyl-4H-pyrrolo[2,3-d]imidazol-3-yl)methyl]phenyl]benzoate?
The InChIKey is KFRMPQWTKVSBDW-UHFFFAOYSA-M. The full InChI is InChI=1S/C24H23N3O4.Na/c1-3-6-21-25-19-13-20(24(30)31-2)26-22(19)27(21)14-15-9-11-16(12-10-15)17-7-4-5-8-18(17)23(28)29;/h4-5,7-13,26H,3,6,14H2,1-2H3,(H,28,29);/q;+1/p-1.
What are the key properties of sodium 2-[4-[(5-methoxycarbonyl-2-propyl-4H-pyrrolo[2,3-d]imidazol-3-yl)methyl]phenyl]benzoate?
sodium 2-[4-[(5-methoxycarbonyl-2-propyl-4H-pyrrolo[2,3-d]imidazol-3-yl)methyl]phenyl]benzoate has a molecular weight of 439.45 g/mol, XLogP of 0.19, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-[4-[(5-methoxycarbonyl-2-propyl-4H-pyrrolo[2,3-d]imidazol-3-yl)methyl]phenyl]benzoate is sourced from PubChem (CID 53323217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).