2-[4-[(2-butyl-5-methoxycarbonyl-4H-pyrrolo[2,3-d]imidazol-3-yl)methyl]phenyl]benzoic acid

C25H25N3O4 — CID 67024372

IUPAC2-[4-[(2-butyl-5-methoxycarbonyl-4H-pyrrolo[2,3-d]imidazol-3-yl)methyl]phenyl]benzoic acid
SMILESCCCCc1nc2cc(C(=O)OC)[nH]c2n1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIInChI=1S/C25H25N3O4/c1-3-4-9-22-26-20-14-21(25(31)32-2)27-23(20)28(22)15-16-10-12-17(13-11-16)18-7-5-6-8-19(18)24(29)30/h5-8,10-14,27H,3-4,9,15H2,1-2H3,(H,29,30)
InChIKeySBOSHIQKJVBSJR-UHFFFAOYSA-N
MW431.49 g/mol
LogP4.91
Rot. Bonds8

About 2-[4-[(2-butyl-5-methoxycarbonyl-4H-pyrrolo[2,3-d]imidazol-3-yl)methyl]phenyl]benzoic acid

2-[4-[(2-butyl-5-methoxycarbonyl-4H-pyrrolo[2,3-d]imidazol-3-yl)methyl]phenyl]benzoic acid (PubChem CID 67024372) has the molecular formula C25H25N3O4 and a molecular weight of 431.49 g/mol. Its IUPAC name is 2-[4-[(2-butyl-5-methoxycarbonyl-4H-pyrrolo[2,3-d]imidazol-3-yl)methyl]phenyl]benzoic acid.

Molecular Properties

Compound Name2-[4-[(2-butyl-5-methoxycarbonyl-4H-pyrrolo[2,3-d]imidazol-3-yl)methyl]phenyl]benzoic acid
PubChem CID67024372
Molecular FormulaC25H25N3O4
Molecular Weight431.49 g/mol
Exact Mass431.18
IUPAC Name2-[4-[(2-butyl-5-methoxycarbonyl-4H-pyrrolo[2,3-d]imidazol-3-yl)methyl]phenyl]benzoic acid
SMILESCCCCc1nc2cc(C(=O)OC)[nH]c2n1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIInChI=1S/C25H25N3O4/c1-3-4-9-22-26-20-14-21(25(31)32-2)27-23(20)28(22)15-16-10-12-17(13-11-16)18-7-5-6-8-19(18)24(29)30/h5-8,10-14,27H,3-4,9,15H2,1-2H3,(H,29,30)
InChIKeySBOSHIQKJVBSJR-UHFFFAOYSA-N
XLogP4.91
TPSA97.21 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.49
LogP ≤ 54.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[4-[(2-butyl-5-methoxycarbonyl-4H-pyrrolo[2,3-d]imidazol-3-yl)methyl]phenyl]benzoic acid with MolForge

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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
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2-[4-[[5-(benzylamino)-2-butylimidazo[4,5-b]pyridin-3-yl]methyl]phenyl]benzoic acid
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2-[4-[[2-butyl-5-carbamoyl-4-(hydroxymethyl)imidazol-1-yl]methyl]phenyl]benzoic acid
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2-butyl-1-[[4-[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]phenyl]methyl]benzimidazole-5-carboxylic acid
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CID 44570214
2-[4-[[2-butyl-5-[[(2S)-1-ethoxy-1-oxopropan-2-yl]carbamoyl]-4-(hydroxymethyl)imidazol-1-yl]methyl]phenyl]benzoic acid
CID 54076355
2-[4-[(5,7-diethyl-6-oxo-2-pentylcyclohepta[d]imidazol-3-yl)methyl]phenyl]benzoic acid
CID 19102898
2-[4-[[6-(azepan-1-yl)-2-butylbenzimidazol-1-yl]methyl]phenyl]benzoic acid
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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2-butyl-5-methoxycarbonyl-4H-pyrrolo[2,3-d]imidazol-3-yl)methyl]phenyl]benzoic acid?
The IUPAC name of 2-[4-[(2-butyl-5-methoxycarbonyl-4H-pyrrolo[2,3-d]imidazol-3-yl)methyl]phenyl]benzoic acid (CID 67024372) is 2-[4-[(2-butyl-5-methoxycarbonyl-4H-pyrrolo[2,3-d]imidazol-3-yl)methyl]phenyl]benzoic acid.
What is the SMILES notation for 2-[4-[(2-butyl-5-methoxycarbonyl-4H-pyrrolo[2,3-d]imidazol-3-yl)methyl]phenyl]benzoic acid?
The canonical SMILES for 2-[4-[(2-butyl-5-methoxycarbonyl-4H-pyrrolo[2,3-d]imidazol-3-yl)methyl]phenyl]benzoic acid is CCCCc1nc2cc(C(=O)OC)[nH]c2n1Cc1ccc(-c2ccccc2C(=O)O)cc1.
What is the InChIKey of 2-[4-[(2-butyl-5-methoxycarbonyl-4H-pyrrolo[2,3-d]imidazol-3-yl)methyl]phenyl]benzoic acid?
The InChIKey is SBOSHIQKJVBSJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N3O4/c1-3-4-9-22-26-20-14-21(25(31)32-2)27-23(20)28(22)15-16-10-12-17(13-11-16)18-7-5-6-8-19(18)24(29)30/h5-8,10-14,27H,3-4,9,15H2,1-2H3,(H,29,30).
What are the key properties of 2-[4-[(2-butyl-5-methoxycarbonyl-4H-pyrrolo[2,3-d]imidazol-3-yl)methyl]phenyl]benzoic acid?
2-[4-[(2-butyl-5-methoxycarbonyl-4H-pyrrolo[2,3-d]imidazol-3-yl)methyl]phenyl]benzoic acid has a molecular weight of 431.49 g/mol, XLogP of 4.91, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(2-butyl-5-methoxycarbonyl-4H-pyrrolo[2,3-d]imidazol-3-yl)methyl]phenyl]benzoic acid is sourced from PubChem (CID 67024372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).