3-chloro-1-[5-(4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]indole-5-carbaldehyde

C20H16ClN3O3 — CID 170163477

IUPAC3-chloro-1-[5-(4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]indole-5-carbaldehyde
SMILESCC(C)Oc1ccc(-c2nc(-n3cc(Cl)c4cc(C=O)ccc43)no2)cc1
InChIInChI=1S/C20H16ClN3O3/c1-12(2)26-15-6-4-14(5-7-15)19-22-20(23-27-19)24-10-17(21)16-9-13(11-25)3-8-18(16)24/h3-12H,1-2H3
InChIKeyNVQVABINGBQVOE-UHFFFAOYSA-N
MW381.82 g/mol
LogP4.93
Rot. Bonds5

About 3-chloro-1-[5-(4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]indole-5-carbaldehyde

3-chloro-1-[5-(4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]indole-5-carbaldehyde (PubChem CID 170163477) has the molecular formula C20H16ClN3O3 and a molecular weight of 381.82 g/mol. Its IUPAC name is 3-chloro-1-[5-(4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]indole-5-carbaldehyde.

Molecular Properties

Compound Name3-chloro-1-[5-(4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]indole-5-carbaldehyde
PubChem CID170163477
Molecular FormulaC20H16ClN3O3
Molecular Weight381.82 g/mol
Exact Mass381.09
IUPAC Name3-chloro-1-[5-(4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]indole-5-carbaldehyde
SMILESCC(C)Oc1ccc(-c2nc(-n3cc(Cl)c4cc(C=O)ccc43)no2)cc1
InChIInChI=1S/C20H16ClN3O3/c1-12(2)26-15-6-4-14(5-7-15)19-22-20(23-27-19)24-10-17(21)16-9-13(11-25)3-8-18(16)24/h3-12H,1-2H3
InChIKeyNVQVABINGBQVOE-UHFFFAOYSA-N
XLogP4.93
TPSA70.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.82
LogP ≤ 54.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-(3-chloroindol-1-yl)-5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazole
CID 175942796
4-[3-(3-bromo-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-5-yl]benzaldehyde
CID 59556690
4-[5-[4-[(2S)-butan-2-yl]oxyphenyl]-1,2,4-oxadiazol-3-yl]benzaldehyde
CID 18446972
5-[[3-chloro-1-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-6-fluoroindol-5-yl]methylamino]-4,4-dimethylpentanoic acid
CID 170163362
3-chloro-1-propan-2-ylindole-5-carbaldehyde
CID 90356011
3-chloro-5-iodo-1-(4-propan-2-yloxyphenyl)indole
CID 141134213
5-[3-(6-formyl-3,4-dihydro-2H-quinolin-1-yl)-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile
CID 169192900
methyl (E)-3-[4-[3-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-5-yl]phenyl]prop-2-enoate
CID 67231102
(2R)-2-[4-[3-[4-propan-2-yloxy-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]phenoxy]propanal
CID 58404416
5-[3-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-5-yl]isoindole-2-carboxylic acid
CID 67230085
2-[[4-[3-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-5-yl]phenoxy]methyl]propane-1,3-diol
CID 59556640
[3-[[3-chloro-4-[5-(4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methylamino]cyclobutyl] formate
CID 175262724

Frequently Asked Questions

What is the IUPAC name of 3-chloro-1-[5-(4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]indole-5-carbaldehyde?
The IUPAC name of 3-chloro-1-[5-(4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]indole-5-carbaldehyde (CID 170163477) is 3-chloro-1-[5-(4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]indole-5-carbaldehyde.
What is the SMILES notation for 3-chloro-1-[5-(4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]indole-5-carbaldehyde?
The canonical SMILES for 3-chloro-1-[5-(4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]indole-5-carbaldehyde is CC(C)Oc1ccc(-c2nc(-n3cc(Cl)c4cc(C=O)ccc43)no2)cc1.
What is the InChIKey of 3-chloro-1-[5-(4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]indole-5-carbaldehyde?
The InChIKey is NVQVABINGBQVOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClN3O3/c1-12(2)26-15-6-4-14(5-7-15)19-22-20(23-27-19)24-10-17(21)16-9-13(11-25)3-8-18(16)24/h3-12H,1-2H3.
What are the key properties of 3-chloro-1-[5-(4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]indole-5-carbaldehyde?
3-chloro-1-[5-(4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]indole-5-carbaldehyde has a molecular weight of 381.82 g/mol, XLogP of 4.93, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-1-[5-(4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]indole-5-carbaldehyde is sourced from PubChem (CID 170163477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).