1-[4-(6-chloro-1,2-benzoxazol-3-yl)piperazin-1-yl]-4-(1H-indol-3-yl)butan-1-one

C23H23ClN4O2 — CID 127028536

IUPAC1-[4-(6-chloro-1,2-benzoxazol-3-yl)piperazin-1-yl]-4-(1H-indol-3-yl)butan-1-one
SMILESO=C(CCCc1c[nH]c2ccccc12)N1CCN(c2noc3cc(Cl)ccc23)CC1
InChIInChI=1S/C23H23ClN4O2/c24-17-8-9-19-21(14-17)30-26-23(19)28-12-10-27(11-13-28)22(29)7-3-4-16-15-25-20-6-2-1-5-18(16)20/h1-2,5-6,8-9,14-15,25H,3-4,7,10-13H2
InChIKeyJNVVCEHCXUDPRL-UHFFFAOYSA-N
MW422.92 g/mol
LogP4.63
Rot. Bonds5

About 1-[4-(6-chloro-1,2-benzoxazol-3-yl)piperazin-1-yl]-4-(1H-indol-3-yl)butan-1-one

1-[4-(6-chloro-1,2-benzoxazol-3-yl)piperazin-1-yl]-4-(1H-indol-3-yl)butan-1-one (PubChem CID 127028536) has the molecular formula C23H23ClN4O2 and a molecular weight of 422.92 g/mol. Its IUPAC name is 1-[4-(6-chloro-1,2-benzoxazol-3-yl)piperazin-1-yl]-4-(1H-indol-3-yl)butan-1-one.

Molecular Properties

Compound Name1-[4-(6-chloro-1,2-benzoxazol-3-yl)piperazin-1-yl]-4-(1H-indol-3-yl)butan-1-one
PubChem CID127028536
Molecular FormulaC23H23ClN4O2
Molecular Weight422.92 g/mol
Exact Mass422.15
IUPAC Name1-[4-(6-chloro-1,2-benzoxazol-3-yl)piperazin-1-yl]-4-(1H-indol-3-yl)butan-1-one
SMILESO=C(CCCc1c[nH]c2ccccc12)N1CCN(c2noc3cc(Cl)ccc23)CC1
InChIInChI=1S/C23H23ClN4O2/c24-17-8-9-19-21(14-17)30-26-23(19)28-12-10-27(11-13-28)22(29)7-3-4-16-15-25-20-6-2-1-5-18(16)20/h1-2,5-6,8-9,14-15,25H,3-4,7,10-13H2
InChIKeyJNVVCEHCXUDPRL-UHFFFAOYSA-N
XLogP4.63
TPSA65.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.92
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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1-(4-anilinopiperidin-1-yl)-4-(1H-indol-3-yl)butan-1-one
CID 47051691
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CID 16582857
N-[(4-chlorophenyl)methyl]-4-(1H-indol-3-yl)butanamide
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Frequently Asked Questions

What is the IUPAC name of 1-[4-(6-chloro-1,2-benzoxazol-3-yl)piperazin-1-yl]-4-(1H-indol-3-yl)butan-1-one?
The IUPAC name of 1-[4-(6-chloro-1,2-benzoxazol-3-yl)piperazin-1-yl]-4-(1H-indol-3-yl)butan-1-one (CID 127028536) is 1-[4-(6-chloro-1,2-benzoxazol-3-yl)piperazin-1-yl]-4-(1H-indol-3-yl)butan-1-one.
What is the SMILES notation for 1-[4-(6-chloro-1,2-benzoxazol-3-yl)piperazin-1-yl]-4-(1H-indol-3-yl)butan-1-one?
The canonical SMILES for 1-[4-(6-chloro-1,2-benzoxazol-3-yl)piperazin-1-yl]-4-(1H-indol-3-yl)butan-1-one is O=C(CCCc1c[nH]c2ccccc12)N1CCN(c2noc3cc(Cl)ccc23)CC1.
What is the InChIKey of 1-[4-(6-chloro-1,2-benzoxazol-3-yl)piperazin-1-yl]-4-(1H-indol-3-yl)butan-1-one?
The InChIKey is JNVVCEHCXUDPRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClN4O2/c24-17-8-9-19-21(14-17)30-26-23(19)28-12-10-27(11-13-28)22(29)7-3-4-16-15-25-20-6-2-1-5-18(16)20/h1-2,5-6,8-9,14-15,25H,3-4,7,10-13H2.
What are the key properties of 1-[4-(6-chloro-1,2-benzoxazol-3-yl)piperazin-1-yl]-4-(1H-indol-3-yl)butan-1-one?
1-[4-(6-chloro-1,2-benzoxazol-3-yl)piperazin-1-yl]-4-(1H-indol-3-yl)butan-1-one has a molecular weight of 422.92 g/mol, XLogP of 4.63, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(6-chloro-1,2-benzoxazol-3-yl)piperazin-1-yl]-4-(1H-indol-3-yl)butan-1-one is sourced from PubChem (CID 127028536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).