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

C22H21ClN4O2 — CID 127028216

IUPAC1-[4-(6-chloro-1,2-benzoxazol-3-yl)piperazin-1-yl]-3-(1H-indol-3-yl)propan-1-one
SMILESO=C(CCc1c[nH]c2ccccc12)N1CCN(c2noc3cc(Cl)ccc23)CC1
InChIInChI=1S/C22H21ClN4O2/c23-16-6-7-18-20(13-16)29-25-22(18)27-11-9-26(10-12-27)21(28)8-5-15-14-24-19-4-2-1-3-17(15)19/h1-4,6-7,13-14,24H,5,8-12H2
InChIKeyVXSDBDXYYWNDCR-UHFFFAOYSA-N
MW408.89 g/mol
LogP4.24
Rot. Bonds4

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

1-[4-(6-chloro-1,2-benzoxazol-3-yl)piperazin-1-yl]-3-(1H-indol-3-yl)propan-1-one (PubChem CID 127028216) has the molecular formula C22H21ClN4O2 and a molecular weight of 408.89 g/mol. Its IUPAC name is 1-[4-(6-chloro-1,2-benzoxazol-3-yl)piperazin-1-yl]-3-(1H-indol-3-yl)propan-1-one.

Molecular Properties

Compound Name1-[4-(6-chloro-1,2-benzoxazol-3-yl)piperazin-1-yl]-3-(1H-indol-3-yl)propan-1-one
PubChem CID127028216
Molecular FormulaC22H21ClN4O2
Molecular Weight408.89 g/mol
Exact Mass408.14
IUPAC Name1-[4-(6-chloro-1,2-benzoxazol-3-yl)piperazin-1-yl]-3-(1H-indol-3-yl)propan-1-one
SMILESO=C(CCc1c[nH]c2ccccc12)N1CCN(c2noc3cc(Cl)ccc23)CC1
InChIInChI=1S/C22H21ClN4O2/c23-16-6-7-18-20(13-16)29-25-22(18)27-11-9-26(10-12-27)21(28)8-5-15-14-24-19-4-2-1-3-17(15)19/h1-4,6-7,13-14,24H,5,8-12H2
InChIKeyVXSDBDXYYWNDCR-UHFFFAOYSA-N
XLogP4.24
TPSA65.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.89
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-(6-chloro-1,2-benzoxazol-3-yl)piperazin-1-yl]-4-(1H-indol-3-yl)butan-1-one
CID 127028536
1-[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]-4-(1H-indol-3-yl)butan-1-one
CID 26660355
1-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-3-(1H-indol-3-yl)propan-1-one
CID 17426212
1-[4-(2,3-dichlorobenzoyl)piperazin-1-yl]-3-(1H-indol-3-yl)propan-1-one
CID 55751738
1-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-4-(1H-indol-3-yl)butan-1-one
CID 19323530
1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-(1H-indol-3-yl)propan-1-one
CID 4807028
1-[4-(2-bromobenzoyl)piperazin-1-yl]-3-(1H-indol-3-yl)propan-1-one
CID 42534114
1-[4-(furan-2-ylmethyl)piperazin-1-yl]-3-(1H-indol-3-yl)propan-1-one
CID 19572376
1-[4-(2-chlorophenyl)sulfonylpiperazin-1-yl]-3-(1H-indol-3-yl)propan-1-one
CID 26757113
3-(1H-indol-3-yl)-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-one
CID 4807104
3-(1H-indol-3-yl)-1-[4-(2-phenylpyrimidin-4-yl)piperazin-1-yl]propan-1-one
CID 56537546
1-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]-3-(1H-indol-3-yl)propan-1-one
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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]-3-(1H-indol-3-yl)propan-1-one?
The IUPAC name of 1-[4-(6-chloro-1,2-benzoxazol-3-yl)piperazin-1-yl]-3-(1H-indol-3-yl)propan-1-one (CID 127028216) is 1-[4-(6-chloro-1,2-benzoxazol-3-yl)piperazin-1-yl]-3-(1H-indol-3-yl)propan-1-one.
What is the SMILES notation for 1-[4-(6-chloro-1,2-benzoxazol-3-yl)piperazin-1-yl]-3-(1H-indol-3-yl)propan-1-one?
The canonical SMILES for 1-[4-(6-chloro-1,2-benzoxazol-3-yl)piperazin-1-yl]-3-(1H-indol-3-yl)propan-1-one is O=C(CCc1c[nH]c2ccccc12)N1CCN(c2noc3cc(Cl)ccc23)CC1.
What is the InChIKey of 1-[4-(6-chloro-1,2-benzoxazol-3-yl)piperazin-1-yl]-3-(1H-indol-3-yl)propan-1-one?
The InChIKey is VXSDBDXYYWNDCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClN4O2/c23-16-6-7-18-20(13-16)29-25-22(18)27-11-9-26(10-12-27)21(28)8-5-15-14-24-19-4-2-1-3-17(15)19/h1-4,6-7,13-14,24H,5,8-12H2.
What are the key properties of 1-[4-(6-chloro-1,2-benzoxazol-3-yl)piperazin-1-yl]-3-(1H-indol-3-yl)propan-1-one?
1-[4-(6-chloro-1,2-benzoxazol-3-yl)piperazin-1-yl]-3-(1H-indol-3-yl)propan-1-one has a molecular weight of 408.89 g/mol, XLogP of 4.24, 4 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]-3-(1H-indol-3-yl)propan-1-one is sourced from PubChem (CID 127028216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).