3-methyl-4-[1-[phenyl(pyridin-3-yl)methyl]indol-5-yl]but-2-enoic acid

C25H22N2O2 — CID 67754225

IUPAC3-methyl-4-[1-[phenyl(pyridin-3-yl)methyl]indol-5-yl]but-2-enoic acid
SMILESCC(=CC(=O)O)Cc1ccc2c(ccn2C(c2ccccc2)c2cccnc2)c1
InChIInChI=1S/C25H22N2O2/c1-18(15-24(28)29)14-19-9-10-23-21(16-19)11-13-27(23)25(20-6-3-2-4-7-20)22-8-5-12-26-17-22/h2-13,15-17,25H,14H2,1H3,(H,28,29)
InChIKeyFNPPRWFKGHTHHK-UHFFFAOYSA-N
MW382.46 g/mol
LogP5.25
Rot. Bonds6

About 3-methyl-4-[1-[phenyl(pyridin-3-yl)methyl]indol-5-yl]but-2-enoic acid

3-methyl-4-[1-[phenyl(pyridin-3-yl)methyl]indol-5-yl]but-2-enoic acid (PubChem CID 67754225) has the molecular formula C25H22N2O2 and a molecular weight of 382.46 g/mol. Its IUPAC name is 3-methyl-4-[1-[phenyl(pyridin-3-yl)methyl]indol-5-yl]but-2-enoic acid.

Molecular Properties

Compound Name3-methyl-4-[1-[phenyl(pyridin-3-yl)methyl]indol-5-yl]but-2-enoic acid
PubChem CID67754225
Molecular FormulaC25H22N2O2
Molecular Weight382.46 g/mol
Exact Mass382.17
IUPAC Name3-methyl-4-[1-[phenyl(pyridin-3-yl)methyl]indol-5-yl]but-2-enoic acid
SMILESCC(=CC(=O)O)Cc1ccc2c(ccn2C(c2ccccc2)c2cccnc2)c1
InChIInChI=1S/C25H22N2O2/c1-18(15-24(28)29)14-19-9-10-23-21(16-19)11-13-27(23)25(20-6-3-2-4-7-20)22-8-5-12-26-17-22/h2-13,15-17,25H,14H2,1H3,(H,28,29)
InChIKeyFNPPRWFKGHTHHK-UHFFFAOYSA-N
XLogP5.25
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.46
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-methyl-4-[1-[phenyl(pyridin-3-yl)methyl]indol-5-yl]but-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

Related Compounds

4-[1-[(4-methoxyphenyl)-phenylmethyl]indol-5-yl]-3-methylbut-2-enoic acid
CID 67754291
3-methyl-4-[1-[phenyl-[4-(trifluoromethyl)phenyl]methyl]indol-5-yl]but-2-enoic acid
CID 67753810
1-(1-benzhydrylindol-5-yl)ethanone
CID 10087707
(E)-3-[1-[(3-methylphenyl)-phenylmethyl]indol-5-yl]but-2-enoic acid
CID 19742033
3-methyl-4-phenylbut-2-enoic acid
CID 22414
(E)-3-methyl-4-phenylbut-2-enoic acid
CID 6369541
2-[4-(2-pyridin-3-ylpropyl)phenyl]acetic acid
CID 139662203
2-(1-benzylindol-5-yl)acetic acid
CID 71441824
1-hydroxy-1-pyridin-3-ylpropan-2-one
CID 12549519
(3S)-4-methyl-3-pyridin-3-ylpentanoic acid
CID 95426489
N-benzyl-2-(dimethylamino)-N-methyl-2-pyridin-3-ylacetamide
CID 110753905
3-phenyl-2-pyridin-3-ylpropanoic acid;hydrochloride
CID 175333059

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-[1-[phenyl(pyridin-3-yl)methyl]indol-5-yl]but-2-enoic acid?
The IUPAC name of 3-methyl-4-[1-[phenyl(pyridin-3-yl)methyl]indol-5-yl]but-2-enoic acid (CID 67754225) is 3-methyl-4-[1-[phenyl(pyridin-3-yl)methyl]indol-5-yl]but-2-enoic acid.
What is the SMILES notation for 3-methyl-4-[1-[phenyl(pyridin-3-yl)methyl]indol-5-yl]but-2-enoic acid?
The canonical SMILES for 3-methyl-4-[1-[phenyl(pyridin-3-yl)methyl]indol-5-yl]but-2-enoic acid is CC(=CC(=O)O)Cc1ccc2c(ccn2C(c2ccccc2)c2cccnc2)c1.
What is the InChIKey of 3-methyl-4-[1-[phenyl(pyridin-3-yl)methyl]indol-5-yl]but-2-enoic acid?
The InChIKey is FNPPRWFKGHTHHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N2O2/c1-18(15-24(28)29)14-19-9-10-23-21(16-19)11-13-27(23)25(20-6-3-2-4-7-20)22-8-5-12-26-17-22/h2-13,15-17,25H,14H2,1H3,(H,28,29).
What are the key properties of 3-methyl-4-[1-[phenyl(pyridin-3-yl)methyl]indol-5-yl]but-2-enoic acid?
3-methyl-4-[1-[phenyl(pyridin-3-yl)methyl]indol-5-yl]but-2-enoic acid has a molecular weight of 382.46 g/mol, XLogP of 5.25, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-[1-[phenyl(pyridin-3-yl)methyl]indol-5-yl]but-2-enoic acid is sourced from PubChem (CID 67754225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).