2,2-dimethyl-3-[1-[[3-(1H-pyrrol-2-yl)phenyl]methyl]-5-(quinolin-2-ylmethoxy)benzimidazol-2-yl]propanoic acid

C33H30N4O3 — CID 90415683

IUPAC2,2-dimethyl-3-[1-[[3-(1H-pyrrol-2-yl)phenyl]methyl]-5-(quinolin-2-ylmethoxy)benzimidazol-2-yl]propanoic acid
SMILESCC(C)(Cc1nc2cc(OCc3ccc4ccccc4n3)ccc2n1Cc1cccc(-c2ccc[nH]2)c1)C(=O)O
InChIInChI=1S/C33H30N4O3/c1-33(2,32(38)39)19-31-36-29-18-26(40-21-25-13-12-23-8-3-4-10-28(23)35-25)14-15-30(29)37(31)20-22-7-5-9-24(17-22)27-11-6-16-34-27/h3-18,34H,19-21H2,1-2H3,(H,38,39)
InChIKeyPJRZZJOBVVVHDX-UHFFFAOYSA-N
MW530.63 g/mol
LogP6.86
Rot. Bonds9

About 2,2-dimethyl-3-[1-[[3-(1H-pyrrol-2-yl)phenyl]methyl]-5-(quinolin-2-ylmethoxy)benzimidazol-2-yl]propanoic acid

2,2-dimethyl-3-[1-[[3-(1H-pyrrol-2-yl)phenyl]methyl]-5-(quinolin-2-ylmethoxy)benzimidazol-2-yl]propanoic acid (PubChem CID 90415683) has the molecular formula C33H30N4O3 and a molecular weight of 530.63 g/mol. Its IUPAC name is 2,2-dimethyl-3-[1-[[3-(1H-pyrrol-2-yl)phenyl]methyl]-5-(quinolin-2-ylmethoxy)benzimidazol-2-yl]propanoic acid.

Molecular Properties

Compound Name2,2-dimethyl-3-[1-[[3-(1H-pyrrol-2-yl)phenyl]methyl]-5-(quinolin-2-ylmethoxy)benzimidazol-2-yl]propanoic acid
PubChem CID90415683
Molecular FormulaC33H30N4O3
Molecular Weight530.63 g/mol
Exact Mass530.23
IUPAC Name2,2-dimethyl-3-[1-[[3-(1H-pyrrol-2-yl)phenyl]methyl]-5-(quinolin-2-ylmethoxy)benzimidazol-2-yl]propanoic acid
SMILESCC(C)(Cc1nc2cc(OCc3ccc4ccccc4n3)ccc2n1Cc1cccc(-c2ccc[nH]2)c1)C(=O)O
InChIInChI=1S/C33H30N4O3/c1-33(2,32(38)39)19-31-36-29-18-26(40-21-25-13-12-23-8-3-4-10-28(23)35-25)14-15-30(29)37(31)20-22-7-5-9-24(17-22)27-11-6-16-34-27/h3-18,34H,19-21H2,1-2H3,(H,38,39)
InChIKeyPJRZZJOBVVVHDX-UHFFFAOYSA-N
XLogP6.86
TPSA93.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.63
LogP ≤ 56.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2,2-dimethyl-3-[1-[[3-(1H-pyrrol-2-yl)phenyl]methyl]-5-(quinolin-2-ylmethoxy)benzimidazol-2-yl]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-3-[1-[[3-(1H-pyrrol-2-yl)phenyl]methyl]-5-(quinolin-2-ylmethoxy)benzimidazol-2-yl]propanoic acid?
The IUPAC name of 2,2-dimethyl-3-[1-[[3-(1H-pyrrol-2-yl)phenyl]methyl]-5-(quinolin-2-ylmethoxy)benzimidazol-2-yl]propanoic acid (CID 90415683) is 2,2-dimethyl-3-[1-[[3-(1H-pyrrol-2-yl)phenyl]methyl]-5-(quinolin-2-ylmethoxy)benzimidazol-2-yl]propanoic acid.
What is the SMILES notation for 2,2-dimethyl-3-[1-[[3-(1H-pyrrol-2-yl)phenyl]methyl]-5-(quinolin-2-ylmethoxy)benzimidazol-2-yl]propanoic acid?
The canonical SMILES for 2,2-dimethyl-3-[1-[[3-(1H-pyrrol-2-yl)phenyl]methyl]-5-(quinolin-2-ylmethoxy)benzimidazol-2-yl]propanoic acid is CC(C)(Cc1nc2cc(OCc3ccc4ccccc4n3)ccc2n1Cc1cccc(-c2ccc[nH]2)c1)C(=O)O.
What is the InChIKey of 2,2-dimethyl-3-[1-[[3-(1H-pyrrol-2-yl)phenyl]methyl]-5-(quinolin-2-ylmethoxy)benzimidazol-2-yl]propanoic acid?
The InChIKey is PJRZZJOBVVVHDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H30N4O3/c1-33(2,32(38)39)19-31-36-29-18-26(40-21-25-13-12-23-8-3-4-10-28(23)35-25)14-15-30(29)37(31)20-22-7-5-9-24(17-22)27-11-6-16-34-27/h3-18,34H,19-21H2,1-2H3,(H,38,39).
What are the key properties of 2,2-dimethyl-3-[1-[[3-(1H-pyrrol-2-yl)phenyl]methyl]-5-(quinolin-2-ylmethoxy)benzimidazol-2-yl]propanoic acid?
2,2-dimethyl-3-[1-[[3-(1H-pyrrol-2-yl)phenyl]methyl]-5-(quinolin-2-ylmethoxy)benzimidazol-2-yl]propanoic acid has a molecular weight of 530.63 g/mol, XLogP of 6.86, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-3-[1-[[3-(1H-pyrrol-2-yl)phenyl]methyl]-5-(quinolin-2-ylmethoxy)benzimidazol-2-yl]propanoic acid is sourced from PubChem (CID 90415683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).