1-amino-5-[5-(1-propan-2-ylindol-5-yl)-1,2,4-oxadiazol-3-yl]-4H-naphthalene-1-carbaldehyde

C24H22N4O2 — CID 135340412

IUPAC1-amino-5-[5-(1-propan-2-ylindol-5-yl)-1,2,4-oxadiazol-3-yl]-4H-naphthalene-1-carbaldehyde
SMILESCC(C)n1ccc2cc(-c3nc(-c4cccc5c4CC=CC5(N)C=O)no3)ccc21
InChIInChI=1S/C24H22N4O2/c1-15(2)28-12-10-16-13-17(8-9-21(16)28)23-26-22(27-30-23)19-5-3-7-20-18(19)6-4-11-24(20,25)14-29/h3-5,7-15H,6,25H2,1-2H3
InChIKeyBEDDTJRLOSYZTC-UHFFFAOYSA-N
MW398.47 g/mol
LogP4.40
Rot. Bonds4

About 1-amino-5-[5-(1-propan-2-ylindol-5-yl)-1,2,4-oxadiazol-3-yl]-4H-naphthalene-1-carbaldehyde

1-amino-5-[5-(1-propan-2-ylindol-5-yl)-1,2,4-oxadiazol-3-yl]-4H-naphthalene-1-carbaldehyde (PubChem CID 135340412) has the molecular formula C24H22N4O2 and a molecular weight of 398.47 g/mol. Its IUPAC name is 1-amino-5-[5-(1-propan-2-ylindol-5-yl)-1,2,4-oxadiazol-3-yl]-4H-naphthalene-1-carbaldehyde.

Molecular Properties

Compound Name1-amino-5-[5-(1-propan-2-ylindol-5-yl)-1,2,4-oxadiazol-3-yl]-4H-naphthalene-1-carbaldehyde
PubChem CID135340412
Molecular FormulaC24H22N4O2
Molecular Weight398.47 g/mol
Exact Mass398.17
IUPAC Name1-amino-5-[5-(1-propan-2-ylindol-5-yl)-1,2,4-oxadiazol-3-yl]-4H-naphthalene-1-carbaldehyde
SMILESCC(C)n1ccc2cc(-c3nc(-c4cccc5c4CC=CC5(N)C=O)no3)ccc21
InChIInChI=1S/C24H22N4O2/c1-15(2)28-12-10-16-13-17(8-9-21(16)28)23-26-22(27-30-23)19-5-3-7-20-18(19)6-4-11-24(20,25)14-29/h3-5,7-15H,6,25H2,1-2H3
InChIKeyBEDDTJRLOSYZTC-UHFFFAOYSA-N
XLogP4.40
TPSA86.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.47
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-(1-propan-2-ylindol-5-yl)-3-(1,2,3,4-tetrahydroisoquinolin-5-yl)-1,2,4-oxadiazole
CID 90355954
5-(1-propan-2-ylindol-5-yl)-3-[5-(sulfinoamino)-5,6,7,8-tetrahydronaphthalen-1-yl]-1,2,4-oxadiazole
CID 90356234
3-(5-methyl-1,2,3,4-tetrahydroisoquinolin-6-yl)-5-(1-propan-2-ylindol-5-yl)-1,2,4-oxadiazole
CID 90356118
3-(5-methyl-1,2,3,4-tetrahydroisoquinolin-6-yl)-5-(1-propan-2-ylindol-5-yl)-1,2,4-oxadiazole;hydrochloride
CID 131744990
3-methyl-4-[5-(1-propan-2-ylindazol-5-yl)-1,2,4-oxadiazol-3-yl]benzaldehyde
CID 90356079
4-[5-(1-propan-2-ylindazol-5-yl)-1,2,4-oxadiazol-3-yl]benzaldehyde
CID 90355929
tert-butyl 1-[[3-methyl-4-[5-(1-propan-2-ylindol-5-yl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]azetidine-3-carboxylate
CID 90356322
N-[[4-[5-[3-(difluoromethyl)-4-propan-2-yloxyphenyl]-1,2,4-oxadiazol-3-yl]-1-ethyl-2,3-dihydroinden-1-yl]methyl]-N-(2-hydroxyethyl)formamide
CID 166737063
tert-butyl 2-[5-[5-(1-propan-2-ylpyrrolo[2,3-b]pyridin-5-yl)-1,2,4-oxadiazol-3-yl]-3,4-dihydro-1H-isoquinolin-2-yl]acetate
CID 90356295
5-[3-[5-(3-chloro-1-propan-2-ylindol-5-yl)-1,2,4-oxadiazol-3-yl]-2-methylphenyl]pentanoic acid
CID 157411844
5-iodo-1-propan-2-ylindole
CID 135396038
5-[3-[(3aS,8bR)-3a,8b-diamino-1-(2-hydroxyethyl)-3,4-dihydro-2H-indeno[1,2-b]pyrrol-5-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile
CID 155337042

Frequently Asked Questions

What is the IUPAC name of 1-amino-5-[5-(1-propan-2-ylindol-5-yl)-1,2,4-oxadiazol-3-yl]-4H-naphthalene-1-carbaldehyde?
The IUPAC name of 1-amino-5-[5-(1-propan-2-ylindol-5-yl)-1,2,4-oxadiazol-3-yl]-4H-naphthalene-1-carbaldehyde (CID 135340412) is 1-amino-5-[5-(1-propan-2-ylindol-5-yl)-1,2,4-oxadiazol-3-yl]-4H-naphthalene-1-carbaldehyde.
What is the SMILES notation for 1-amino-5-[5-(1-propan-2-ylindol-5-yl)-1,2,4-oxadiazol-3-yl]-4H-naphthalene-1-carbaldehyde?
The canonical SMILES for 1-amino-5-[5-(1-propan-2-ylindol-5-yl)-1,2,4-oxadiazol-3-yl]-4H-naphthalene-1-carbaldehyde is CC(C)n1ccc2cc(-c3nc(-c4cccc5c4CC=CC5(N)C=O)no3)ccc21.
What is the InChIKey of 1-amino-5-[5-(1-propan-2-ylindol-5-yl)-1,2,4-oxadiazol-3-yl]-4H-naphthalene-1-carbaldehyde?
The InChIKey is BEDDTJRLOSYZTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N4O2/c1-15(2)28-12-10-16-13-17(8-9-21(16)28)23-26-22(27-30-23)19-5-3-7-20-18(19)6-4-11-24(20,25)14-29/h3-5,7-15H,6,25H2,1-2H3.
What are the key properties of 1-amino-5-[5-(1-propan-2-ylindol-5-yl)-1,2,4-oxadiazol-3-yl]-4H-naphthalene-1-carbaldehyde?
1-amino-5-[5-(1-propan-2-ylindol-5-yl)-1,2,4-oxadiazol-3-yl]-4H-naphthalene-1-carbaldehyde has a molecular weight of 398.47 g/mol, XLogP of 4.40, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-5-[5-(1-propan-2-ylindol-5-yl)-1,2,4-oxadiazol-3-yl]-4H-naphthalene-1-carbaldehyde is sourced from PubChem (CID 135340412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).