3-[5-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-1H-indol-2-yl]propanoyl 5-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-1H-indole-2-carboxylate

C42H34Cl2N6O7 — CID 87241399

IUPAC3-[5-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-1H-indol-2-yl]propanoyl 5-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-1H-indole-2-carboxylate
SMILESCC(C)Oc1ccc(-c2nc(-c3ccc4[nH]c(CCC(=O)OC(=O)c5cc6cc(-c7noc(-c8ccc(OC(C)C)c(Cl)c8)n7)ccc6[nH]5)cc4c3)no2)cc1Cl
InChIInChI=1S/C42H34Cl2N6O7/c1-21(2)53-35-12-7-25(18-30(35)43)40-47-38(49-56-40)23-5-10-32-27(15-23)17-29(45-32)9-14-37(51)55-42(52)34-20-28-16-24(6-11-33(28)46-34)39-48-41(57-50-39)26-8-13-36(31(44)19-26)54-22(3)4/h5-8,10-13,15-22,45-46H,9,14H2,1-4H3
InChIKeyBMWOWJMQFUWXCF-UHFFFAOYSA-N
MW805.67 g/mol
LogP10.28
Rot. Bonds12

About 3-[5-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-1H-indol-2-yl]propanoyl 5-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-1H-indole-2-carboxylate

3-[5-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-1H-indol-2-yl]propanoyl 5-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-1H-indole-2-carboxylate (PubChem CID 87241399) has the molecular formula C42H34Cl2N6O7 and a molecular weight of 805.67 g/mol. Its IUPAC name is 3-[5-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-1H-indol-2-yl]propanoyl 5-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-1H-indole-2-carboxylate.

Molecular Properties

Compound Name3-[5-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-1H-indol-2-yl]propanoyl 5-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-1H-indole-2-carboxylate
PubChem CID87241399
Molecular FormulaC42H34Cl2N6O7
Molecular Weight805.67 g/mol
Exact Mass804.19
IUPAC Name3-[5-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-1H-indol-2-yl]propanoyl 5-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-1H-indole-2-carboxylate
SMILESCC(C)Oc1ccc(-c2nc(-c3ccc4[nH]c(CCC(=O)OC(=O)c5cc6cc(-c7noc(-c8ccc(OC(C)C)c(Cl)c8)n7)ccc6[nH]5)cc4c3)no2)cc1Cl
InChIInChI=1S/C42H34Cl2N6O7/c1-21(2)53-35-12-7-25(18-30(35)43)40-47-38(49-56-40)23-5-10-32-27(15-23)17-29(45-32)9-14-37(51)55-42(52)34-20-28-16-24(6-11-33(28)46-34)39-48-41(57-50-39)26-8-13-36(31(44)19-26)54-22(3)4/h5-8,10-13,15-22,45-46H,9,14H2,1-4H3
InChIKeyBMWOWJMQFUWXCF-UHFFFAOYSA-N
XLogP10.28
TPSA171.25 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500805.67
LogP ≤ 510.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 3-[5-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-1H-indol-2-yl]propanoyl 5-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-1H-indole-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[5-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-1H-indol-2-yl]propanoyl 5-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-1H-indole-2-carboxylate?
The IUPAC name of 3-[5-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-1H-indol-2-yl]propanoyl 5-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-1H-indole-2-carboxylate (CID 87241399) is 3-[5-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-1H-indol-2-yl]propanoyl 5-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-1H-indole-2-carboxylate.
What is the SMILES notation for 3-[5-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-1H-indol-2-yl]propanoyl 5-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-1H-indole-2-carboxylate?
The canonical SMILES for 3-[5-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-1H-indol-2-yl]propanoyl 5-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-1H-indole-2-carboxylate is CC(C)Oc1ccc(-c2nc(-c3ccc4[nH]c(CCC(=O)OC(=O)c5cc6cc(-c7noc(-c8ccc(OC(C)C)c(Cl)c8)n7)ccc6[nH]5)cc4c3)no2)cc1Cl.
What is the InChIKey of 3-[5-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-1H-indol-2-yl]propanoyl 5-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-1H-indole-2-carboxylate?
The InChIKey is BMWOWJMQFUWXCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H34Cl2N6O7/c1-21(2)53-35-12-7-25(18-30(35)43)40-47-38(49-56-40)23-5-10-32-27(15-23)17-29(45-32)9-14-37(51)55-42(52)34-20-28-16-24(6-11-33(28)46-34)39-48-41(57-50-39)26-8-13-36(31(44)19-26)54-22(3)4/h5-8,10-13,15-22,45-46H,9,14H2,1-4H3.
What are the key properties of 3-[5-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-1H-indol-2-yl]propanoyl 5-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-1H-indole-2-carboxylate?
3-[5-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-1H-indol-2-yl]propanoyl 5-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-1H-indole-2-carboxylate has a molecular weight of 805.67 g/mol, XLogP of 10.28, 12 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-1H-indol-2-yl]propanoyl 5-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-1H-indole-2-carboxylate is sourced from PubChem (CID 87241399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).