(E)-3-[2-butyl-3-(4-methoxy-2-methoxycarbonylphenyl)imidazol-4-yl]-2-(1H-indol-6-ylmethyl)prop-2-enoic acid

C28H29N3O5 — CID 21357743

IUPAC(E)-3-[2-butyl-3-(4-methoxy-2-methoxycarbonylphenyl)imidazol-4-yl]-2-(1H-indol-6-ylmethyl)prop-2-enoic acid
SMILESCCCCc1ncc(/C=C(\Cc2ccc3cc[nH]c3c2)C(=O)O)n1-c1ccc(OC)cc1C(=O)OC
InChIInChI=1S/C28H29N3O5/c1-4-5-6-26-30-17-21(31(26)25-10-9-22(35-2)16-23(25)28(34)36-3)15-20(27(32)33)13-18-7-8-19-11-12-29-24(19)14-18/h7-12,14-17,29H,4-6,13H2,1-3H3,(H,32,33)/b20-15+
InChIKeyMCZCTTZMEYNDEL-HMMYKYKNSA-N
MW487.56 g/mol
LogP5.20
Rot. Bonds10

About (E)-3-[2-butyl-3-(4-methoxy-2-methoxycarbonylphenyl)imidazol-4-yl]-2-(1H-indol-6-ylmethyl)prop-2-enoic acid

(E)-3-[2-butyl-3-(4-methoxy-2-methoxycarbonylphenyl)imidazol-4-yl]-2-(1H-indol-6-ylmethyl)prop-2-enoic acid (PubChem CID 21357743) has the molecular formula C28H29N3O5 and a molecular weight of 487.56 g/mol. Its IUPAC name is (E)-3-[2-butyl-3-(4-methoxy-2-methoxycarbonylphenyl)imidazol-4-yl]-2-(1H-indol-6-ylmethyl)prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[2-butyl-3-(4-methoxy-2-methoxycarbonylphenyl)imidazol-4-yl]-2-(1H-indol-6-ylmethyl)prop-2-enoic acid
PubChem CID21357743
Molecular FormulaC28H29N3O5
Molecular Weight487.56 g/mol
Exact Mass487.21
IUPAC Name(E)-3-[2-butyl-3-(4-methoxy-2-methoxycarbonylphenyl)imidazol-4-yl]-2-(1H-indol-6-ylmethyl)prop-2-enoic acid
SMILESCCCCc1ncc(/C=C(\Cc2ccc3cc[nH]c3c2)C(=O)O)n1-c1ccc(OC)cc1C(=O)OC
InChIInChI=1S/C28H29N3O5/c1-4-5-6-26-30-17-21(31(26)25-10-9-22(35-2)16-23(25)28(34)36-3)15-20(27(32)33)13-18-7-8-19-11-12-29-24(19)14-18/h7-12,14-17,29H,4-6,13H2,1-3H3,(H,32,33)/b20-15+
InChIKeyMCZCTTZMEYNDEL-HMMYKYKNSA-N
XLogP5.20
TPSA106.44 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.56
LogP ≤ 55.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-3-[2-butyl-3-(4-methoxy-2-methoxycarbonylphenyl)imidazol-4-yl]-2-(1H-indol-6-ylmethyl)prop-2-enoic 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 (E)-3-[2-butyl-3-(4-methoxy-2-methoxycarbonylphenyl)imidazol-4-yl]-2-(1H-indol-6-ylmethyl)prop-2-enoic acid?
The IUPAC name of (E)-3-[2-butyl-3-(4-methoxy-2-methoxycarbonylphenyl)imidazol-4-yl]-2-(1H-indol-6-ylmethyl)prop-2-enoic acid (CID 21357743) is (E)-3-[2-butyl-3-(4-methoxy-2-methoxycarbonylphenyl)imidazol-4-yl]-2-(1H-indol-6-ylmethyl)prop-2-enoic acid.
What is the SMILES notation for (E)-3-[2-butyl-3-(4-methoxy-2-methoxycarbonylphenyl)imidazol-4-yl]-2-(1H-indol-6-ylmethyl)prop-2-enoic acid?
The canonical SMILES for (E)-3-[2-butyl-3-(4-methoxy-2-methoxycarbonylphenyl)imidazol-4-yl]-2-(1H-indol-6-ylmethyl)prop-2-enoic acid is CCCCc1ncc(/C=C(\Cc2ccc3cc[nH]c3c2)C(=O)O)n1-c1ccc(OC)cc1C(=O)OC.
What is the InChIKey of (E)-3-[2-butyl-3-(4-methoxy-2-methoxycarbonylphenyl)imidazol-4-yl]-2-(1H-indol-6-ylmethyl)prop-2-enoic acid?
The InChIKey is MCZCTTZMEYNDEL-HMMYKYKNSA-N. The full InChI is InChI=1S/C28H29N3O5/c1-4-5-6-26-30-17-21(31(26)25-10-9-22(35-2)16-23(25)28(34)36-3)15-20(27(32)33)13-18-7-8-19-11-12-29-24(19)14-18/h7-12,14-17,29H,4-6,13H2,1-3H3,(H,32,33)/b20-15+.
What are the key properties of (E)-3-[2-butyl-3-(4-methoxy-2-methoxycarbonylphenyl)imidazol-4-yl]-2-(1H-indol-6-ylmethyl)prop-2-enoic acid?
(E)-3-[2-butyl-3-(4-methoxy-2-methoxycarbonylphenyl)imidazol-4-yl]-2-(1H-indol-6-ylmethyl)prop-2-enoic acid has a molecular weight of 487.56 g/mol, XLogP of 5.20, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2-butyl-3-(4-methoxy-2-methoxycarbonylphenyl)imidazol-4-yl]-2-(1H-indol-6-ylmethyl)prop-2-enoic acid is sourced from PubChem (CID 21357743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).