2-[(1S,2S)-4-[[4-fluoro-1-[(4-iodophenyl)methyl]indole-7-carbonyl]amino]-2-methyl-2-bicyclo[2.1.0]pentanyl]acetic acid

C24H22FIN2O3 — CID 170209665

IUPAC2-[(1S,2S)-4-[[4-fluoro-1-[(4-iodophenyl)methyl]indole-7-carbonyl]amino]-2-methyl-2-bicyclo[2.1.0]pentanyl]acetic acid
SMILESC[C@@]1(CC(=O)O)CC2(NC(=O)c3ccc(F)c4ccn(Cc5ccc(I)cc5)c34)CC21
InChIInChI=1S/C24H22FIN2O3/c1-23(11-20(29)30)13-24(10-19(23)24)27-22(31)17-6-7-18(25)16-8-9-28(21(16)17)12-14-2-4-15(26)5-3-14/h2-9,19H,10-13H2,1H3,(H,27,31)(H,29,30)/t19?,23-,24?/m1/s1
InChIKeyQGFSFCJZYZMLDX-PAHOBDAQSA-N
MW532.35 g/mol
LogP4.81
Rot. Bonds6

About 2-[(1S,2S)-4-[[4-fluoro-1-[(4-iodophenyl)methyl]indole-7-carbonyl]amino]-2-methyl-2-bicyclo[2.1.0]pentanyl]acetic acid

2-[(1S,2S)-4-[[4-fluoro-1-[(4-iodophenyl)methyl]indole-7-carbonyl]amino]-2-methyl-2-bicyclo[2.1.0]pentanyl]acetic acid (PubChem CID 170209665) has the molecular formula C24H22FIN2O3 and a molecular weight of 532.35 g/mol. Its IUPAC name is 2-[(1S,2S)-4-[[4-fluoro-1-[(4-iodophenyl)methyl]indole-7-carbonyl]amino]-2-methyl-2-bicyclo[2.1.0]pentanyl]acetic acid.

Molecular Properties

Compound Name2-[(1S,2S)-4-[[4-fluoro-1-[(4-iodophenyl)methyl]indole-7-carbonyl]amino]-2-methyl-2-bicyclo[2.1.0]pentanyl]acetic acid
PubChem CID170209665
Molecular FormulaC24H22FIN2O3
Molecular Weight532.35 g/mol
Exact Mass532.07
IUPAC Name2-[(1S,2S)-4-[[4-fluoro-1-[(4-iodophenyl)methyl]indole-7-carbonyl]amino]-2-methyl-2-bicyclo[2.1.0]pentanyl]acetic acid
SMILESC[C@@]1(CC(=O)O)CC2(NC(=O)c3ccc(F)c4ccn(Cc5ccc(I)cc5)c34)CC21
InChIInChI=1S/C24H22FIN2O3/c1-23(11-20(29)30)13-24(10-19(23)24)27-22(31)17-6-7-18(25)16-8-9-28(21(16)17)12-14-2-4-15(26)5-3-14/h2-9,19H,10-13H2,1H3,(H,27,31)(H,29,30)/t19?,23-,24?/m1/s1
InChIKeyQGFSFCJZYZMLDX-PAHOBDAQSA-N
XLogP4.81
TPSA71.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.35
LogP ≤ 54.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[3-[[1-[[4-(difluoromethyl)phenyl]methyl]-4-fluoroindole-7-carbonyl]amino]-1,3-dimethylcyclobutyl]acetic acid
CID 155762336
2-[3-[[1-[[4-(difluoromethyl)phenyl]methyl]-4-fluoroindole-7-carbonyl]amino]-1-bicyclo[1.1.1]pentanyl]acetic acid
CID 135363345
6-[[4-fluoro-1-[(4-phenylphenyl)methyl]indole-7-carbonyl]amino]-2-methylspiro[3.3]heptane-2-carboxylic acid
CID 139578538
4-[[4-fluoro-1-[(4-phenylphenyl)methyl]indole-7-carbonyl]amino]cyclohexane-1-carboxylic acid
CID 146187897
2-[[1-[(4-tert-butylphenyl)methyl]-4-fluoroindole-7-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid
CID 139578577
ethane;2-[[4-fluoro-1-[(4-phenylphenyl)methyl]indole-7-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid
CID 171566811
methyl 4-[1-[[1-[(4-chlorophenyl)methyl]-4-fluoroindole-7-carbonyl]amino]ethyl]cyclohexane-1-carboxylate
CID 58306826
methyl 4-[[4-fluoro-1-[(4-phenylmethoxyphenyl)methyl]indole-7-carbonyl]amino]cyclohexane-1-carboxylate
CID 146206500
N-cyclohexyl-4-fluoro-1-[[4-(trifluoromethoxy)phenyl]methyl]indole-7-carboxamide
CID 146206489
2-[[4-fluoro-1-[[4-(3-fluoro-4-methoxyphenyl)phenyl]methyl]indole-7-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid
CID 139578679
2-[[1-[(4-cyclopentyloxyphenyl)methyl]-4-fluoroindole-7-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid
CID 139578493
2-[[4-fluoro-1-[[4-(3-fluoro-5-methoxyphenyl)phenyl]methyl]indole-7-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid
CID 139578536

Frequently Asked Questions

What is the IUPAC name of 2-[(1S,2S)-4-[[4-fluoro-1-[(4-iodophenyl)methyl]indole-7-carbonyl]amino]-2-methyl-2-bicyclo[2.1.0]pentanyl]acetic acid?
The IUPAC name of 2-[(1S,2S)-4-[[4-fluoro-1-[(4-iodophenyl)methyl]indole-7-carbonyl]amino]-2-methyl-2-bicyclo[2.1.0]pentanyl]acetic acid (CID 170209665) is 2-[(1S,2S)-4-[[4-fluoro-1-[(4-iodophenyl)methyl]indole-7-carbonyl]amino]-2-methyl-2-bicyclo[2.1.0]pentanyl]acetic acid.
What is the SMILES notation for 2-[(1S,2S)-4-[[4-fluoro-1-[(4-iodophenyl)methyl]indole-7-carbonyl]amino]-2-methyl-2-bicyclo[2.1.0]pentanyl]acetic acid?
The canonical SMILES for 2-[(1S,2S)-4-[[4-fluoro-1-[(4-iodophenyl)methyl]indole-7-carbonyl]amino]-2-methyl-2-bicyclo[2.1.0]pentanyl]acetic acid is C[C@@]1(CC(=O)O)CC2(NC(=O)c3ccc(F)c4ccn(Cc5ccc(I)cc5)c34)CC21.
What is the InChIKey of 2-[(1S,2S)-4-[[4-fluoro-1-[(4-iodophenyl)methyl]indole-7-carbonyl]amino]-2-methyl-2-bicyclo[2.1.0]pentanyl]acetic acid?
The InChIKey is QGFSFCJZYZMLDX-PAHOBDAQSA-N. The full InChI is InChI=1S/C24H22FIN2O3/c1-23(11-20(29)30)13-24(10-19(23)24)27-22(31)17-6-7-18(25)16-8-9-28(21(16)17)12-14-2-4-15(26)5-3-14/h2-9,19H,10-13H2,1H3,(H,27,31)(H,29,30)/t19?,23-,24?/m1/s1.
What are the key properties of 2-[(1S,2S)-4-[[4-fluoro-1-[(4-iodophenyl)methyl]indole-7-carbonyl]amino]-2-methyl-2-bicyclo[2.1.0]pentanyl]acetic acid?
2-[(1S,2S)-4-[[4-fluoro-1-[(4-iodophenyl)methyl]indole-7-carbonyl]amino]-2-methyl-2-bicyclo[2.1.0]pentanyl]acetic acid has a molecular weight of 532.35 g/mol, XLogP of 4.81, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,2S)-4-[[4-fluoro-1-[(4-iodophenyl)methyl]indole-7-carbonyl]amino]-2-methyl-2-bicyclo[2.1.0]pentanyl]acetic acid is sourced from PubChem (CID 170209665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).