[5-[[5-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydroindol-1-yl]methyl]-2,2-dimethyl-1,3-dioxan-5-yl]carbamic acid

C28H34N4O7 — CID 66726603

IUPAC[5-[[5-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydroindol-1-yl]methyl]-2,2-dimethyl-1,3-dioxan-5-yl]carbamic acid
SMILESCCOc1ccc(-c2nc(-c3ccc4c(c3)CCN4CC3(NC(=O)O)COC(C)(C)OC3)no2)cc1OCC
InChIInChI=1S/C28H34N4O7/c1-5-35-22-10-8-20(14-23(22)36-6-2)25-29-24(31-39-25)19-7-9-21-18(13-19)11-12-32(21)15-28(30-26(33)34)16-37-27(3,4)38-17-28/h7-10,13-14,30H,5-6,11-12,15-17H2,1-4H3,(H,33,34)
InChIKeyMJBNQOFVOZQTRQ-UHFFFAOYSA-N
MW538.60 g/mol
LogP4.35
Rot. Bonds9

About [5-[[5-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydroindol-1-yl]methyl]-2,2-dimethyl-1,3-dioxan-5-yl]carbamic acid

[5-[[5-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydroindol-1-yl]methyl]-2,2-dimethyl-1,3-dioxan-5-yl]carbamic acid (PubChem CID 66726603) has the molecular formula C28H34N4O7 and a molecular weight of 538.60 g/mol. Its IUPAC name is [5-[[5-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydroindol-1-yl]methyl]-2,2-dimethyl-1,3-dioxan-5-yl]carbamic acid.

Molecular Properties

Compound Name[5-[[5-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydroindol-1-yl]methyl]-2,2-dimethyl-1,3-dioxan-5-yl]carbamic acid
PubChem CID66726603
Molecular FormulaC28H34N4O7
Molecular Weight538.60 g/mol
Exact Mass538.24
IUPAC Name[5-[[5-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydroindol-1-yl]methyl]-2,2-dimethyl-1,3-dioxan-5-yl]carbamic acid
SMILESCCOc1ccc(-c2nc(-c3ccc4c(c3)CCN4CC3(NC(=O)O)COC(C)(C)OC3)no2)cc1OCC
InChIInChI=1S/C28H34N4O7/c1-5-35-22-10-8-20(14-23(22)36-6-2)25-29-24(31-39-25)19-7-9-21-18(13-19)11-12-32(21)15-28(30-26(33)34)16-37-27(3,4)38-17-28/h7-10,13-14,30H,5-6,11-12,15-17H2,1-4H3,(H,33,34)
InChIKeyMJBNQOFVOZQTRQ-UHFFFAOYSA-N
XLogP4.35
TPSA128.41 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.60
LogP ≤ 54.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze [5-[[5-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydroindol-1-yl]methyl]-2,2-dimethyl-1,3-dioxan-5-yl]carbamic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of [5-[[5-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydroindol-1-yl]methyl]-2,2-dimethyl-1,3-dioxan-5-yl]carbamic acid?
The IUPAC name of [5-[[5-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydroindol-1-yl]methyl]-2,2-dimethyl-1,3-dioxan-5-yl]carbamic acid (CID 66726603) is [5-[[5-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydroindol-1-yl]methyl]-2,2-dimethyl-1,3-dioxan-5-yl]carbamic acid.
What is the SMILES notation for [5-[[5-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydroindol-1-yl]methyl]-2,2-dimethyl-1,3-dioxan-5-yl]carbamic acid?
The canonical SMILES for [5-[[5-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydroindol-1-yl]methyl]-2,2-dimethyl-1,3-dioxan-5-yl]carbamic acid is CCOc1ccc(-c2nc(-c3ccc4c(c3)CCN4CC3(NC(=O)O)COC(C)(C)OC3)no2)cc1OCC.
What is the InChIKey of [5-[[5-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydroindol-1-yl]methyl]-2,2-dimethyl-1,3-dioxan-5-yl]carbamic acid?
The InChIKey is MJBNQOFVOZQTRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N4O7/c1-5-35-22-10-8-20(14-23(22)36-6-2)25-29-24(31-39-25)19-7-9-21-18(13-19)11-12-32(21)15-28(30-26(33)34)16-37-27(3,4)38-17-28/h7-10,13-14,30H,5-6,11-12,15-17H2,1-4H3,(H,33,34).
What are the key properties of [5-[[5-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydroindol-1-yl]methyl]-2,2-dimethyl-1,3-dioxan-5-yl]carbamic acid?
[5-[[5-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydroindol-1-yl]methyl]-2,2-dimethyl-1,3-dioxan-5-yl]carbamic acid has a molecular weight of 538.60 g/mol, XLogP of 4.35, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[[5-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydroindol-1-yl]methyl]-2,2-dimethyl-1,3-dioxan-5-yl]carbamic acid is sourced from PubChem (CID 66726603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).