2-[[7-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-1H-indol-3-yl]methyl-methylamino]acetic acid

C23H23ClN4O4 — CID 44548575

IUPAC2-[[7-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-1H-indol-3-yl]methyl-methylamino]acetic acid
SMILESCC(C)Oc1ccc(-c2nc(-c3cccc4c(CN(C)CC(=O)O)c[nH]c34)no2)cc1Cl
InChIInChI=1S/C23H23ClN4O4/c1-13(2)31-19-8-7-14(9-18(19)24)23-26-22(27-32-23)17-6-4-5-16-15(10-25-21(16)17)11-28(3)12-20(29)30/h4-10,13,25H,11-12H2,1-3H3,(H,29,30)
InChIKeyBULDFZDEZWTCKE-UHFFFAOYSA-N
MW454.91 g/mol
LogP4.84
Rot. Bonds8

About 2-[[7-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-1H-indol-3-yl]methyl-methylamino]acetic acid

2-[[7-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-1H-indol-3-yl]methyl-methylamino]acetic acid (PubChem CID 44548575) has the molecular formula C23H23ClN4O4 and a molecular weight of 454.91 g/mol. Its IUPAC name is 2-[[7-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-1H-indol-3-yl]methyl-methylamino]acetic acid.

Molecular Properties

Compound Name2-[[7-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-1H-indol-3-yl]methyl-methylamino]acetic acid
PubChem CID44548575
Molecular FormulaC23H23ClN4O4
Molecular Weight454.91 g/mol
Exact Mass454.14
IUPAC Name2-[[7-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-1H-indol-3-yl]methyl-methylamino]acetic acid
SMILESCC(C)Oc1ccc(-c2nc(-c3cccc4c(CN(C)CC(=O)O)c[nH]c34)no2)cc1Cl
InChIInChI=1S/C23H23ClN4O4/c1-13(2)31-19-8-7-14(9-18(19)24)23-26-22(27-32-23)17-6-4-5-16-15(10-25-21(16)17)11-28(3)12-20(29)30/h4-10,13,25H,11-12H2,1-3H3,(H,29,30)
InChIKeyBULDFZDEZWTCKE-UHFFFAOYSA-N
XLogP4.84
TPSA104.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.91
LogP ≤ 54.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 3-[7-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-1H-indol-3-yl]propanoate
CID 67025312
3-[[7-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-1H-indole-3-carbonyl]-methylamino]propanoic acid
CID 44546704
5-(3-chloro-4-propan-2-yloxyphenyl)-3-(1H-indol-4-yl)-1,2,4-oxadiazole
CID 141211740
3-[7-[5-[6-propan-2-yloxy-5-(trifluoromethyl)-3-pyridinyl]-1,2,4-oxadiazol-3-yl]-1H-indol-3-yl]propanoic acid
CID 44547605
3-[4-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-3H-inden-1-yl]propanoic acid
CID 58222449
5-[4-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]indazol-2-yl]hexanoic acid
CID 67262076
2-[3-[7-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-1-methylindol-3-yl]propoxy]acetic acid
CID 44546860
5-[3-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-2-methoxyphenyl]pentan-2-one
CID 68635032
3-(3-bromo-2-methylphenyl)-5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazole
CID 67290027
trans-(1R,2R)-2-[7-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-1-methylindol-3-yl]cyclopropane-1-carboxylic acid
CID 44548222
2-methylpropyl 3-[7-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-1-methylindol-3-yl]propanoate
CID 67025228
1-[2-[7-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-1-methylindol-3-yl]ethyl]piperidine-4-carboxylic acid
CID 44549033

Frequently Asked Questions

What is the IUPAC name of 2-[[7-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-1H-indol-3-yl]methyl-methylamino]acetic acid?
The IUPAC name of 2-[[7-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-1H-indol-3-yl]methyl-methylamino]acetic acid (CID 44548575) is 2-[[7-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-1H-indol-3-yl]methyl-methylamino]acetic acid.
What is the SMILES notation for 2-[[7-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-1H-indol-3-yl]methyl-methylamino]acetic acid?
The canonical SMILES for 2-[[7-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-1H-indol-3-yl]methyl-methylamino]acetic acid is CC(C)Oc1ccc(-c2nc(-c3cccc4c(CN(C)CC(=O)O)c[nH]c34)no2)cc1Cl.
What is the InChIKey of 2-[[7-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-1H-indol-3-yl]methyl-methylamino]acetic acid?
The InChIKey is BULDFZDEZWTCKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClN4O4/c1-13(2)31-19-8-7-14(9-18(19)24)23-26-22(27-32-23)17-6-4-5-16-15(10-25-21(16)17)11-28(3)12-20(29)30/h4-10,13,25H,11-12H2,1-3H3,(H,29,30).
What are the key properties of 2-[[7-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-1H-indol-3-yl]methyl-methylamino]acetic acid?
2-[[7-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-1H-indol-3-yl]methyl-methylamino]acetic acid has a molecular weight of 454.91 g/mol, XLogP of 4.84, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[7-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-1H-indol-3-yl]methyl-methylamino]acetic acid is sourced from PubChem (CID 44548575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).