2-[6-fluoro-9-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-1,2,3,4-tetrahydrocarbazol-2-yl]acetic acid

C25H24FN3O2 — CID 19741635

IUPAC2-[6-fluoro-9-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-1,2,3,4-tetrahydrocarbazol-2-yl]acetic acid
SMILESO=C(O)CC1CCc2c(n(Cc3ccc(Cn4ccnc4)cc3)c3ccc(F)cc23)C1
InChIInChI=1S/C25H24FN3O2/c26-20-6-8-23-22(13-20)21-7-5-19(12-25(30)31)11-24(21)29(23)15-18-3-1-17(2-4-18)14-28-10-9-27-16-28/h1-4,6,8-10,13,16,19H,5,7,11-12,14-15H2,(H,30,31)
InChIKeyXOBSNVCDTXIKPL-UHFFFAOYSA-N
MW417.48 g/mol
LogP4.65
Rot. Bonds6

About 2-[6-fluoro-9-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-1,2,3,4-tetrahydrocarbazol-2-yl]acetic acid

2-[6-fluoro-9-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-1,2,3,4-tetrahydrocarbazol-2-yl]acetic acid (PubChem CID 19741635) has the molecular formula C25H24FN3O2 and a molecular weight of 417.48 g/mol. Its IUPAC name is 2-[6-fluoro-9-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-1,2,3,4-tetrahydrocarbazol-2-yl]acetic acid.

Molecular Properties

Compound Name2-[6-fluoro-9-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-1,2,3,4-tetrahydrocarbazol-2-yl]acetic acid
PubChem CID19741635
Molecular FormulaC25H24FN3O2
Molecular Weight417.48 g/mol
Exact Mass417.19
IUPAC Name2-[6-fluoro-9-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-1,2,3,4-tetrahydrocarbazol-2-yl]acetic acid
SMILESO=C(O)CC1CCc2c(n(Cc3ccc(Cn4ccnc4)cc3)c3ccc(F)cc23)C1
InChIInChI=1S/C25H24FN3O2/c26-20-6-8-23-22(13-20)21-7-5-19(12-25(30)31)11-24(21)29(23)15-18-3-1-17(2-4-18)14-28-10-9-27-16-28/h1-4,6,8-10,13,16,19H,5,7,11-12,14-15H2,(H,30,31)
InChIKeyXOBSNVCDTXIKPL-UHFFFAOYSA-N
XLogP4.65
TPSA60.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.48
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

Analyze 2-[6-fluoro-9-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-1,2,3,4-tetrahydrocarbazol-2-yl]acetic 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

Dazmegrel
CID 53555
3-[4-[(2-Ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]-3-(2-fluorophenyl)propanoic acid
CID 10550633
3-(2,4-Difluorophenyl)-3-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]propanoic acid
CID 10575488
3-[4-[(2-Ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]-3-phenylpropanoic acid
CID 10740466
2-[[4-[(2-Ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]-phenylmethyl]butanoic acid
CID 19425794
3-[4-[(2-Ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]-2-methyl-3-phenylpropanoic acid
CID 44213004
3-(2-Cyclopropyl-3-imidazol-1-ylmethyl-indol-1-yl)-propionic acid
CID 44343361
2-[3-Fluoro-7-[(5-fluoropyrimidin-2-yl)-methylamino]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid
CID 66571542
(2S,3S)-3-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]-2-methyl-3-phenylpropanoic acid
CID 10071193
(S)-1-(4-Carboxy-8-imidazo[1,5-a]pyridin-5-yl-octanoyl)-2,3-dihydro-1H-indole-2-carboxylic acid
CID 10253167
(2R,3S)-3-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]-2-methyl-3-phenylpropanoic acid
CID 10550425
(2S)-2-[(S)-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]-phenylmethyl]butanoic acid
CID 10836891

Frequently Asked Questions

What is the IUPAC name of 2-[6-fluoro-9-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-1,2,3,4-tetrahydrocarbazol-2-yl]acetic acid?
The IUPAC name of 2-[6-fluoro-9-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-1,2,3,4-tetrahydrocarbazol-2-yl]acetic acid (CID 19741635) is 2-[6-fluoro-9-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-1,2,3,4-tetrahydrocarbazol-2-yl]acetic acid.
What is the SMILES notation for 2-[6-fluoro-9-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-1,2,3,4-tetrahydrocarbazol-2-yl]acetic acid?
The canonical SMILES for 2-[6-fluoro-9-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-1,2,3,4-tetrahydrocarbazol-2-yl]acetic acid is O=C(O)CC1CCc2c(n(Cc3ccc(Cn4ccnc4)cc3)c3ccc(F)cc23)C1.
What is the InChIKey of 2-[6-fluoro-9-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-1,2,3,4-tetrahydrocarbazol-2-yl]acetic acid?
The InChIKey is XOBSNVCDTXIKPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24FN3O2/c26-20-6-8-23-22(13-20)21-7-5-19(12-25(30)31)11-24(21)29(23)15-18-3-1-17(2-4-18)14-28-10-9-27-16-28/h1-4,6,8-10,13,16,19H,5,7,11-12,14-15H2,(H,30,31).
What are the key properties of 2-[6-fluoro-9-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-1,2,3,4-tetrahydrocarbazol-2-yl]acetic acid?
2-[6-fluoro-9-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-1,2,3,4-tetrahydrocarbazol-2-yl]acetic acid has a molecular weight of 417.48 g/mol, XLogP of 4.65, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-fluoro-9-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-1,2,3,4-tetrahydrocarbazol-2-yl]acetic acid is sourced from PubChem (CID 19741635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).