6-[2-fluoro-4-[3-methyl-4-(1-phenylethoxycarbonylamino)-1,2-oxazol-5-yl]phenyl]-1H-indole-3-carboxylic acid

C28H22FN3O5 — CID 123565423

IUPAC6-[2-fluoro-4-[3-methyl-4-(1-phenylethoxycarbonylamino)-1,2-oxazol-5-yl]phenyl]-1H-indole-3-carboxylic acid
SMILESCc1noc(-c2ccc(-c3ccc4c(C(=O)O)c[nH]c4c3)c(F)c2)c1NC(=O)OC(C)c1ccccc1
InChIInChI=1S/C28H22FN3O5/c1-15-25(31-28(35)36-16(2)17-6-4-3-5-7-17)26(37-32-15)19-9-10-20(23(29)12-19)18-8-11-21-22(27(33)34)14-30-24(21)13-18/h3-14,16,30H,1-2H3,(H,31,35)(H,33,34)
InChIKeyASJNWYHPGNKDRA-UHFFFAOYSA-N
MW499.50 g/mol
LogP6.95
Rot. Bonds6

About 6-[2-fluoro-4-[3-methyl-4-(1-phenylethoxycarbonylamino)-1,2-oxazol-5-yl]phenyl]-1H-indole-3-carboxylic acid

6-[2-fluoro-4-[3-methyl-4-(1-phenylethoxycarbonylamino)-1,2-oxazol-5-yl]phenyl]-1H-indole-3-carboxylic acid (PubChem CID 123565423) has the molecular formula C28H22FN3O5 and a molecular weight of 499.50 g/mol. Its IUPAC name is 6-[2-fluoro-4-[3-methyl-4-(1-phenylethoxycarbonylamino)-1,2-oxazol-5-yl]phenyl]-1H-indole-3-carboxylic acid.

Molecular Properties

Compound Name6-[2-fluoro-4-[3-methyl-4-(1-phenylethoxycarbonylamino)-1,2-oxazol-5-yl]phenyl]-1H-indole-3-carboxylic acid
PubChem CID123565423
Molecular FormulaC28H22FN3O5
Molecular Weight499.50 g/mol
Exact Mass499.15
IUPAC Name6-[2-fluoro-4-[3-methyl-4-(1-phenylethoxycarbonylamino)-1,2-oxazol-5-yl]phenyl]-1H-indole-3-carboxylic acid
SMILESCc1noc(-c2ccc(-c3ccc4c(C(=O)O)c[nH]c4c3)c(F)c2)c1NC(=O)OC(C)c1ccccc1
InChIInChI=1S/C28H22FN3O5/c1-15-25(31-28(35)36-16(2)17-6-4-3-5-7-17)26(37-32-15)19-9-10-20(23(29)12-19)18-8-11-21-22(27(33)34)14-30-24(21)13-18/h3-14,16,30H,1-2H3,(H,31,35)(H,33,34)
InChIKeyASJNWYHPGNKDRA-UHFFFAOYSA-N
XLogP6.95
TPSA117.45 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.50
LogP ≤ 56.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(S)-2-[(R)-2-[(3,5-Dimethyl-benzoyl)-methyl-amino]-3-(4-isoxazol-5-yl-phenyl)-propionylamino]-3-(1H-indol-3-yl)-propionic acid
CID 44311701
methyl 4-[(3E)-3-[(3-fluorophenyl)-hydroxymethylidene]-1-[2-(1H-indol-3-yl)ethyl]-4,5-dioxopyrrolidin-2-yl]benzoate
CID 90036081
4-[4-[(2R)-3-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-2-[(3,5-dimethylbenzoyl)amino]-3-oxopropyl]phenyl]-5-methyl-1,2-oxazole-3-carboxylic acid
CID 145967424
(2S)-2-[[(2R)-2-[(3,5-dimethylbenzoyl)amino]-3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]propanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 145973995
(2S)-2-[[(2R)-2-[(3,5-dimethylbenzoyl)amino]-3-[4-[3-(hydroxymethyl)-5-methyl-1,2-oxazol-4-yl]phenyl]propanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 145975117
Methyl 4-{1-[2-(1h-indol-3-yl)ethyl]-3-[(4-fluorophenyl)(hydroxy)methylene]-4,5-dioxopyrrolidine-2-yl}benzoate
CID 3604380
2-(1H-indol-3-yl)-2-keto-N-[[5-(p-tolyl)isoxazol-3-yl]methyl]acetamide
CID 16866696
(5-(2-fluorophenyl)isoxazol-3-yl)methyl 1H-indole-3-carboxylate
CID 45497915
ethyl 5-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-indol-7-yl]-1,2-oxazole-3-carboxylate
CID 10164849
3-[3-(4-fluorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]-N-(2-hydroxyethyl)-1H-indole-6-carboxamide
CID 16118750
2-[6-[4-[4-[1-(2-Fluorophenyl)ethoxycarbonylamino]-5-methyl-1,2-oxazol-3-yl]phenyl]-3-pyridinyl]-2-methylpropanoic acid
CID 50923255
Ethyl 2-[4-[5-[4-[1-(2-fluorophenyl)ethoxycarbonylamino]-5-methyl-1,2-oxazol-3-yl]-2-pyridinyl]phenyl]acetate
CID 50924568

Frequently Asked Questions

What is the IUPAC name of 6-[2-fluoro-4-[3-methyl-4-(1-phenylethoxycarbonylamino)-1,2-oxazol-5-yl]phenyl]-1H-indole-3-carboxylic acid?
The IUPAC name of 6-[2-fluoro-4-[3-methyl-4-(1-phenylethoxycarbonylamino)-1,2-oxazol-5-yl]phenyl]-1H-indole-3-carboxylic acid (CID 123565423) is 6-[2-fluoro-4-[3-methyl-4-(1-phenylethoxycarbonylamino)-1,2-oxazol-5-yl]phenyl]-1H-indole-3-carboxylic acid.
What is the SMILES notation for 6-[2-fluoro-4-[3-methyl-4-(1-phenylethoxycarbonylamino)-1,2-oxazol-5-yl]phenyl]-1H-indole-3-carboxylic acid?
The canonical SMILES for 6-[2-fluoro-4-[3-methyl-4-(1-phenylethoxycarbonylamino)-1,2-oxazol-5-yl]phenyl]-1H-indole-3-carboxylic acid is Cc1noc(-c2ccc(-c3ccc4c(C(=O)O)c[nH]c4c3)c(F)c2)c1NC(=O)OC(C)c1ccccc1.
What is the InChIKey of 6-[2-fluoro-4-[3-methyl-4-(1-phenylethoxycarbonylamino)-1,2-oxazol-5-yl]phenyl]-1H-indole-3-carboxylic acid?
The InChIKey is ASJNWYHPGNKDRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22FN3O5/c1-15-25(31-28(35)36-16(2)17-6-4-3-5-7-17)26(37-32-15)19-9-10-20(23(29)12-19)18-8-11-21-22(27(33)34)14-30-24(21)13-18/h3-14,16,30H,1-2H3,(H,31,35)(H,33,34).
What are the key properties of 6-[2-fluoro-4-[3-methyl-4-(1-phenylethoxycarbonylamino)-1,2-oxazol-5-yl]phenyl]-1H-indole-3-carboxylic acid?
6-[2-fluoro-4-[3-methyl-4-(1-phenylethoxycarbonylamino)-1,2-oxazol-5-yl]phenyl]-1H-indole-3-carboxylic acid has a molecular weight of 499.50 g/mol, XLogP of 6.95, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-fluoro-4-[3-methyl-4-(1-phenylethoxycarbonylamino)-1,2-oxazol-5-yl]phenyl]-1H-indole-3-carboxylic acid is sourced from PubChem (CID 123565423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).