[4-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]-[(3S)-4-(1H-indole-6-carbonyl)-3-methylpiperazin-1-yl]methanone

C26H26N4O3 — CID 46880813

IUPAC[4-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]-[(3S)-4-(1H-indole-6-carbonyl)-3-methylpiperazin-1-yl]methanone
SMILESCc1noc(C)c1-c1ccc(C(=O)N2CCN(C(=O)c3ccc4cc[nH]c4c3)[C@@H](C)C2)cc1
InChIInChI=1S/C26H26N4O3/c1-16-15-29(12-13-30(16)26(32)22-9-4-19-10-11-27-23(19)14-22)25(31)21-7-5-20(6-8-21)24-17(2)28-33-18(24)3/h4-11,14,16,27H,12-13,15H2,1-3H3/t16-/m0/s1
InChIKeyMCYVQVBLGCFWKE-INIZCTEOSA-N
MW442.52 g/mol
LogP4.43
Rot. Bonds3

About [4-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]-[(3S)-4-(1H-indole-6-carbonyl)-3-methylpiperazin-1-yl]methanone

[4-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]-[(3S)-4-(1H-indole-6-carbonyl)-3-methylpiperazin-1-yl]methanone (PubChem CID 46880813) has the molecular formula C26H26N4O3 and a molecular weight of 442.52 g/mol. Its IUPAC name is [4-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]-[(3S)-4-(1H-indole-6-carbonyl)-3-methylpiperazin-1-yl]methanone.

Molecular Properties

Compound Name[4-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]-[(3S)-4-(1H-indole-6-carbonyl)-3-methylpiperazin-1-yl]methanone
PubChem CID46880813
Molecular FormulaC26H26N4O3
Molecular Weight442.52 g/mol
Exact Mass442.20
IUPAC Name[4-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]-[(3S)-4-(1H-indole-6-carbonyl)-3-methylpiperazin-1-yl]methanone
SMILESCc1noc(C)c1-c1ccc(C(=O)N2CCN(C(=O)c3ccc4cc[nH]c4c3)[C@@H](C)C2)cc1
InChIInChI=1S/C26H26N4O3/c1-16-15-29(12-13-30(16)26(32)22-9-4-19-10-11-27-23(19)14-22)25(31)21-7-5-20(6-8-21)24-17(2)28-33-18(24)3/h4-11,14,16,27H,12-13,15H2,1-3H3/t16-/m0/s1
InChIKeyMCYVQVBLGCFWKE-INIZCTEOSA-N
XLogP4.43
TPSA82.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.52
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [4-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]-[(3S)-4-(1H-indole-6-carbonyl)-3-methylpiperazin-1-yl]methanone?
The IUPAC name of [4-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]-[(3S)-4-(1H-indole-6-carbonyl)-3-methylpiperazin-1-yl]methanone (CID 46880813) is [4-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]-[(3S)-4-(1H-indole-6-carbonyl)-3-methylpiperazin-1-yl]methanone.
What is the SMILES notation for [4-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]-[(3S)-4-(1H-indole-6-carbonyl)-3-methylpiperazin-1-yl]methanone?
The canonical SMILES for [4-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]-[(3S)-4-(1H-indole-6-carbonyl)-3-methylpiperazin-1-yl]methanone is Cc1noc(C)c1-c1ccc(C(=O)N2CCN(C(=O)c3ccc4cc[nH]c4c3)[C@@H](C)C2)cc1.
What is the InChIKey of [4-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]-[(3S)-4-(1H-indole-6-carbonyl)-3-methylpiperazin-1-yl]methanone?
The InChIKey is MCYVQVBLGCFWKE-INIZCTEOSA-N. The full InChI is InChI=1S/C26H26N4O3/c1-16-15-29(12-13-30(16)26(32)22-9-4-19-10-11-27-23(19)14-22)25(31)21-7-5-20(6-8-21)24-17(2)28-33-18(24)3/h4-11,14,16,27H,12-13,15H2,1-3H3/t16-/m0/s1.
What are the key properties of [4-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]-[(3S)-4-(1H-indole-6-carbonyl)-3-methylpiperazin-1-yl]methanone?
[4-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]-[(3S)-4-(1H-indole-6-carbonyl)-3-methylpiperazin-1-yl]methanone has a molecular weight of 442.52 g/mol, XLogP of 4.43, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]-[(3S)-4-(1H-indole-6-carbonyl)-3-methylpiperazin-1-yl]methanone is sourced from PubChem (CID 46880813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).