(2S)-2-[(4-fluoro-1H-indole-2-carbonyl)amino]-3-(4-iodophenyl)propanoic acid

C18H14FIN2O3 — CID 164610657

IUPAC(2S)-2-[(4-fluoro-1H-indole-2-carbonyl)amino]-3-(4-iodophenyl)propanoic acid
SMILESO=C(N[C@@H](Cc1ccc(I)cc1)C(=O)O)c1cc2c(F)cccc2[nH]1
InChIInChI=1S/C18H14FIN2O3/c19-13-2-1-3-14-12(13)9-15(21-14)17(23)22-16(18(24)25)8-10-4-6-11(20)7-5-10/h1-7,9,16,21H,8H2,(H,22,23)(H,24,25)/t16-/m0/s1
InChIKeyCPRKPQCWJTUWSM-INIZCTEOSA-N
MW452.22 g/mol
LogP3.34
Rot. Bonds5

About (2S)-2-[(4-fluoro-1H-indole-2-carbonyl)amino]-3-(4-iodophenyl)propanoic acid

(2S)-2-[(4-fluoro-1H-indole-2-carbonyl)amino]-3-(4-iodophenyl)propanoic acid (PubChem CID 164610657) has the molecular formula C18H14FIN2O3 and a molecular weight of 452.22 g/mol. Its IUPAC name is (2S)-2-[(4-fluoro-1H-indole-2-carbonyl)amino]-3-(4-iodophenyl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-[(4-fluoro-1H-indole-2-carbonyl)amino]-3-(4-iodophenyl)propanoic acid
PubChem CID164610657
Molecular FormulaC18H14FIN2O3
Molecular Weight452.22 g/mol
Exact Mass452.00
IUPAC Name(2S)-2-[(4-fluoro-1H-indole-2-carbonyl)amino]-3-(4-iodophenyl)propanoic acid
SMILESO=C(N[C@@H](Cc1ccc(I)cc1)C(=O)O)c1cc2c(F)cccc2[nH]1
InChIInChI=1S/C18H14FIN2O3/c19-13-2-1-3-14-12(13)9-15(21-14)17(23)22-16(18(24)25)8-10-4-6-11(20)7-5-10/h1-7,9,16,21H,8H2,(H,22,23)(H,24,25)/t16-/m0/s1
InChIKeyCPRKPQCWJTUWSM-INIZCTEOSA-N
XLogP3.34
TPSA82.19 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.22
LogP ≤ 53.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (2S)-2-[(4-fluoro-1H-indole-2-carbonyl)amino]-3-(4-iodophenyl)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

Related Compounds

(2S)-2-[[2-[(4-fluoro-1H-indole-2-carbonyl)amino]acetyl]amino]-4-methylpentanoic acid
CID 120695269
4-fluoro-N-[(2S)-1-pyridin-2-ylpropan-2-yl]-1H-indole-2-carboxamide
CID 92582134
N-[2-(2,6-difluorophenyl)-2-hydroxyethyl]-4-fluoro-1H-indole-2-carboxamide
CID 111451520
N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-4-fluoro-1H-indole-2-carboxamide
CID 171676565
(2S)-2-[(4,5-dichloro-1H-pyrrole-2-carbonyl)amino]-3-phenylpropanoic acid
CID 29033778
N-[(2S)-1-[2-[(2R)-2-chloro-2-fluoroacetyl]-2-[[(3R)-2-oxopyrrolidin-3-yl]methyl]hydrazinyl]-1-oxo-3-phenylpropan-2-yl]-4-fluoro-1H-indole-2-carboxamide
CID 167473260
(2S)-2-[(5-cyano-1H-pyrrolo[2,3-c]pyridine-2-carbonyl)amino]-3-(4-fluorophenyl)propanoic acid
CID 59753658
methyl 2-[(4-fluoro-1H-indole-2-carbonyl)amino]acetate
CID 47153631
propan-2-yl (2S)-3-(4-hydroxyphenyl)-2-[(4-methyl-1H-indole-2-carbonyl)amino]propanoate
CID 171677042
3-[(4-fluoro-1H-indole-2-carbonyl)-methylamino]-2-methylpropanoic acid
CID 119228216
(2S)-3-(4-hydroxyphenyl)-2-(1H-pyrrole-2-carbonylamino)propanoic acid
CID 28741270
7-amino-4-[[3-(4-fluorophenyl)-2-[(4-methoxy-1H-indole-2-carbonyl)amino]propanoyl]amino]-7-oxohept-2-enoic acid
CID 73458468

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(4-fluoro-1H-indole-2-carbonyl)amino]-3-(4-iodophenyl)propanoic acid?
The IUPAC name of (2S)-2-[(4-fluoro-1H-indole-2-carbonyl)amino]-3-(4-iodophenyl)propanoic acid (CID 164610657) is (2S)-2-[(4-fluoro-1H-indole-2-carbonyl)amino]-3-(4-iodophenyl)propanoic acid.
What is the SMILES notation for (2S)-2-[(4-fluoro-1H-indole-2-carbonyl)amino]-3-(4-iodophenyl)propanoic acid?
The canonical SMILES for (2S)-2-[(4-fluoro-1H-indole-2-carbonyl)amino]-3-(4-iodophenyl)propanoic acid is O=C(N[C@@H](Cc1ccc(I)cc1)C(=O)O)c1cc2c(F)cccc2[nH]1.
What is the InChIKey of (2S)-2-[(4-fluoro-1H-indole-2-carbonyl)amino]-3-(4-iodophenyl)propanoic acid?
The InChIKey is CPRKPQCWJTUWSM-INIZCTEOSA-N. The full InChI is InChI=1S/C18H14FIN2O3/c19-13-2-1-3-14-12(13)9-15(21-14)17(23)22-16(18(24)25)8-10-4-6-11(20)7-5-10/h1-7,9,16,21H,8H2,(H,22,23)(H,24,25)/t16-/m0/s1.
What are the key properties of (2S)-2-[(4-fluoro-1H-indole-2-carbonyl)amino]-3-(4-iodophenyl)propanoic acid?
(2S)-2-[(4-fluoro-1H-indole-2-carbonyl)amino]-3-(4-iodophenyl)propanoic acid has a molecular weight of 452.22 g/mol, XLogP of 3.34, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(4-fluoro-1H-indole-2-carbonyl)amino]-3-(4-iodophenyl)propanoic acid is sourced from PubChem (CID 164610657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).