3-[[4-[5-(1-tert-butyl-5-methylpyrazol-3-yl)-1,3,4-oxadiazol-2-yl]cyclohexyl]methyl]-5-methoxy-1-methyl-3H-indol-2-one

C27H35N5O3 — CID 123911945

IUPAC3-[[4-[5-(1-tert-butyl-5-methylpyrazol-3-yl)-1,3,4-oxadiazol-2-yl]cyclohexyl]methyl]-5-methoxy-1-methyl-3H-indol-2-one
SMILESCOc1ccc2c(c1)C(CC1CCC(c3nnc(-c4cc(C)n(C(C)(C)C)n4)o3)CC1)C(=O)N2C
InChIInChI=1S/C27H35N5O3/c1-16-13-22(30-32(16)27(2,3)4)25-29-28-24(35-25)18-9-7-17(8-10-18)14-21-20-15-19(34-6)11-12-23(20)31(5)26(21)33/h11-13,15,17-18,21H,7-10,14H2,1-6H3
InChIKeyCAQOXTQPGONXDS-UHFFFAOYSA-N
MW477.61 g/mol
LogP5.43
Rot. Bonds5

About 3-[[4-[5-(1-tert-butyl-5-methylpyrazol-3-yl)-1,3,4-oxadiazol-2-yl]cyclohexyl]methyl]-5-methoxy-1-methyl-3H-indol-2-one

3-[[4-[5-(1-tert-butyl-5-methylpyrazol-3-yl)-1,3,4-oxadiazol-2-yl]cyclohexyl]methyl]-5-methoxy-1-methyl-3H-indol-2-one (PubChem CID 123911945) has the molecular formula C27H35N5O3 and a molecular weight of 477.61 g/mol. Its IUPAC name is 3-[[4-[5-(1-tert-butyl-5-methylpyrazol-3-yl)-1,3,4-oxadiazol-2-yl]cyclohexyl]methyl]-5-methoxy-1-methyl-3H-indol-2-one.

Molecular Properties

Compound Name3-[[4-[5-(1-tert-butyl-5-methylpyrazol-3-yl)-1,3,4-oxadiazol-2-yl]cyclohexyl]methyl]-5-methoxy-1-methyl-3H-indol-2-one
PubChem CID123911945
Molecular FormulaC27H35N5O3
Molecular Weight477.61 g/mol
Exact Mass477.27
IUPAC Name3-[[4-[5-(1-tert-butyl-5-methylpyrazol-3-yl)-1,3,4-oxadiazol-2-yl]cyclohexyl]methyl]-5-methoxy-1-methyl-3H-indol-2-one
SMILESCOc1ccc2c(c1)C(CC1CCC(c3nnc(-c4cc(C)n(C(C)(C)C)n4)o3)CC1)C(=O)N2C
InChIInChI=1S/C27H35N5O3/c1-16-13-22(30-32(16)27(2,3)4)25-29-28-24(35-25)18-9-7-17(8-10-18)14-21-20-15-19(34-6)11-12-23(20)31(5)26(21)33/h11-13,15,17-18,21H,7-10,14H2,1-6H3
InChIKeyCAQOXTQPGONXDS-UHFFFAOYSA-N
XLogP5.43
TPSA86.28 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.61
LogP ≤ 55.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 3-[[4-[5-(1-tert-butyl-5-methylpyrazol-3-yl)-1,3,4-oxadiazol-2-yl]cyclohexyl]methyl]-5-methoxy-1-methyl-3H-indol-2-one with MolForge

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Related Compounds

[3-[5-(2-fluorophenyl)-1,3,4-oxadiazol-2-yl]-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-(3-methoxyphenyl)methanone
CID 50833785
2-(4-Methoxyphenyl)-5-(1-methylindazol-3-yl)-1,3,4-oxadiazole
CID 162677042
ethyl 1-benzyl-5-[(5-methoxy-2-oxo-2,3-dihydro-1H-indol-3-yl)acetyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxylate
CID 45159818
[1-(2,4-Difluorophenyl)-5-methylpyrazol-3-yl]-(5-methoxy-2,3-dihydroindol-1-yl)methanone
CID 99578618
4-[[5-methoxy-3-[4-(oxolane-2-carbonyl)piperazine-1-carbonyl]indazol-1-yl]methyl]-N,N-dimethylbenzamide
CID 132454026
[4-[5-Methoxy-1-[[4-(morpholine-4-carbonyl)phenyl]methyl]indazole-3-carbonyl]piperazin-1-yl]-(oxolan-2-yl)methanone
CID 132454913
N-butyl-5-methoxy-N-methyl-1-[[4-(morpholine-4-carbonyl)phenyl]methyl]indazole-3-carboxamide
CID 132459126
5-methoxy-1-[[4-(morpholine-4-carbonyl)phenyl]methyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]indazole-3-carboxamide
CID 132459933
3-[[4-[5-(2,5-Dimethylpyrazol-3-yl)-1,3,4-oxadiazol-2-yl]cyclohexyl]methyl]-5-methoxy-1-methylbenzimidazol-2-one
CID 66555279
3-[[4-[5-(1-Tert-butyl-5-methylpyrazol-3-yl)-1,3,4-oxadiazol-2-yl]cyclohexyl]methyl]-5-methoxy-1-methylbenzimidazol-2-one
CID 66555450
3-[[4-[5-[2-[(Z)-but-2-en-2-yl]-5-methylpyrazol-3-yl]-1,3,4-oxadiazol-2-yl]cyclohexyl]methyl]-1-methyl-5-propoxybenzimidazol-2-one
CID 144453794
2-methyl-N-[2-(2-oxo-1,3-oxazolidin-3-yl)ethyl]-5-phenylmethoxyindazole-3-carboxamide
CID 170602915

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[5-(1-tert-butyl-5-methylpyrazol-3-yl)-1,3,4-oxadiazol-2-yl]cyclohexyl]methyl]-5-methoxy-1-methyl-3H-indol-2-one?
The IUPAC name of 3-[[4-[5-(1-tert-butyl-5-methylpyrazol-3-yl)-1,3,4-oxadiazol-2-yl]cyclohexyl]methyl]-5-methoxy-1-methyl-3H-indol-2-one (CID 123911945) is 3-[[4-[5-(1-tert-butyl-5-methylpyrazol-3-yl)-1,3,4-oxadiazol-2-yl]cyclohexyl]methyl]-5-methoxy-1-methyl-3H-indol-2-one.
What is the SMILES notation for 3-[[4-[5-(1-tert-butyl-5-methylpyrazol-3-yl)-1,3,4-oxadiazol-2-yl]cyclohexyl]methyl]-5-methoxy-1-methyl-3H-indol-2-one?
The canonical SMILES for 3-[[4-[5-(1-tert-butyl-5-methylpyrazol-3-yl)-1,3,4-oxadiazol-2-yl]cyclohexyl]methyl]-5-methoxy-1-methyl-3H-indol-2-one is COc1ccc2c(c1)C(CC1CCC(c3nnc(-c4cc(C)n(C(C)(C)C)n4)o3)CC1)C(=O)N2C.
What is the InChIKey of 3-[[4-[5-(1-tert-butyl-5-methylpyrazol-3-yl)-1,3,4-oxadiazol-2-yl]cyclohexyl]methyl]-5-methoxy-1-methyl-3H-indol-2-one?
The InChIKey is CAQOXTQPGONXDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35N5O3/c1-16-13-22(30-32(16)27(2,3)4)25-29-28-24(35-25)18-9-7-17(8-10-18)14-21-20-15-19(34-6)11-12-23(20)31(5)26(21)33/h11-13,15,17-18,21H,7-10,14H2,1-6H3.
What are the key properties of 3-[[4-[5-(1-tert-butyl-5-methylpyrazol-3-yl)-1,3,4-oxadiazol-2-yl]cyclohexyl]methyl]-5-methoxy-1-methyl-3H-indol-2-one?
3-[[4-[5-(1-tert-butyl-5-methylpyrazol-3-yl)-1,3,4-oxadiazol-2-yl]cyclohexyl]methyl]-5-methoxy-1-methyl-3H-indol-2-one has a molecular weight of 477.61 g/mol, XLogP of 5.43, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[5-(1-tert-butyl-5-methylpyrazol-3-yl)-1,3,4-oxadiazol-2-yl]cyclohexyl]methyl]-5-methoxy-1-methyl-3H-indol-2-one is sourced from PubChem (CID 123911945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).