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

C25H26N4O4 — CID 66598645

IUPAC6-[3-[4-(3-indol-1-ylpropanoyl)piperazin-1-yl]propanoyl]-3H-1,3-benzoxazol-2-one
SMILESO=C(CCN1CCN(C(=O)CCn2ccc3ccccc32)CC1)c1ccc2[nH]c(=O)oc2c1
InChIInChI=1S/C25H26N4O4/c30-22(19-5-6-20-23(17-19)33-25(32)26-20)8-10-27-13-15-29(16-14-27)24(31)9-12-28-11-7-18-3-1-2-4-21(18)28/h1-7,11,17H,8-10,12-16H2,(H,26,32)
InChIKeyIVURCONVQFDLOT-UHFFFAOYSA-N
MW446.51 g/mol
LogP2.88
Rot. Bonds7

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

6-[3-[4-(3-indol-1-ylpropanoyl)piperazin-1-yl]propanoyl]-3H-1,3-benzoxazol-2-one (PubChem CID 66598645) has the molecular formula C25H26N4O4 and a molecular weight of 446.51 g/mol. Its IUPAC name is 6-[3-[4-(3-indol-1-ylpropanoyl)piperazin-1-yl]propanoyl]-3H-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name6-[3-[4-(3-indol-1-ylpropanoyl)piperazin-1-yl]propanoyl]-3H-1,3-benzoxazol-2-one
PubChem CID66598645
Molecular FormulaC25H26N4O4
Molecular Weight446.51 g/mol
Exact Mass446.20
IUPAC Name6-[3-[4-(3-indol-1-ylpropanoyl)piperazin-1-yl]propanoyl]-3H-1,3-benzoxazol-2-one
SMILESO=C(CCN1CCN(C(=O)CCn2ccc3ccccc32)CC1)c1ccc2[nH]c(=O)oc2c1
InChIInChI=1S/C25H26N4O4/c30-22(19-5-6-20-23(17-19)33-25(32)26-20)8-10-27-13-15-29(16-14-27)24(31)9-12-28-11-7-18-3-1-2-4-21(18)28/h1-7,11,17H,8-10,12-16H2,(H,26,32)
InChIKeyIVURCONVQFDLOT-UHFFFAOYSA-N
XLogP2.88
TPSA91.55 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.51
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 6-[3-[4-(3-indol-1-ylpropanoyl)piperazin-1-yl]propanoyl]-3H-1,3-benzoxazol-2-one with MolForge

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Related Compounds

6-[3-[4-(5-chloro-1H-indole-2-carbonyl)piperazin-1-yl]propanoyl]-3H-1,3-benzoxazol-2-one
CID 66598419
6-[3-[4-(5-chloro-1-methylindole-2-carbonyl)piperazin-1-yl]propanoyl]-3H-1,3-benzoxazol-2-one
CID 59474110
(3,5-dichlorophenyl)methyl 4-[3-oxo-3-(2-oxo-3H-1,3-benzoxazol-6-yl)propyl]piperazine-1-carboxylate;hydrochloride
CID 78357775
2-[4-[3-oxo-3-(2-oxo-3H-1,3-benzoxazol-6-yl)propyl]piperazin-1-yl]-N-phenylpropanamide
CID 91135102
6-(4-butanoylpiperazine-1-carbonyl)-3H-1,3-benzoxazol-2-one
CID 110400115
1-[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]-3-indol-1-ylpropan-1-one
CID 37350399
1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-indol-1-ylpropan-1-one
CID 29206051
(3,4-dichlorophenyl)methyl 4-[3-oxo-3-(2-oxo-3H-1,3-benzoxazol-6-yl)propyl]piperazine-1-carboxylate
CID 25265309
3-indol-1-yl-1-[4-(thiophen-3-ylmethyl)piperazin-1-yl]propan-1-one
CID 24505236
1-(4-benzoyl-1,4-diazepan-1-yl)-3-indol-1-ylpropan-1-one
CID 36615779
6-[2-(4-benzylpiperazin-1-yl)acetyl]-3H-1,3-benzoxazol-2-one;hydrochloride
CID 53387984
6-[4-(2-phenylacetyl)piperazine-1-carbonyl]-3H-1,3-benzoxazol-2-one
CID 110400141

Frequently Asked Questions

What is the IUPAC name of 6-[3-[4-(3-indol-1-ylpropanoyl)piperazin-1-yl]propanoyl]-3H-1,3-benzoxazol-2-one?
The IUPAC name of 6-[3-[4-(3-indol-1-ylpropanoyl)piperazin-1-yl]propanoyl]-3H-1,3-benzoxazol-2-one (CID 66598645) is 6-[3-[4-(3-indol-1-ylpropanoyl)piperazin-1-yl]propanoyl]-3H-1,3-benzoxazol-2-one.
What is the SMILES notation for 6-[3-[4-(3-indol-1-ylpropanoyl)piperazin-1-yl]propanoyl]-3H-1,3-benzoxazol-2-one?
The canonical SMILES for 6-[3-[4-(3-indol-1-ylpropanoyl)piperazin-1-yl]propanoyl]-3H-1,3-benzoxazol-2-one is O=C(CCN1CCN(C(=O)CCn2ccc3ccccc32)CC1)c1ccc2[nH]c(=O)oc2c1.
What is the InChIKey of 6-[3-[4-(3-indol-1-ylpropanoyl)piperazin-1-yl]propanoyl]-3H-1,3-benzoxazol-2-one?
The InChIKey is IVURCONVQFDLOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N4O4/c30-22(19-5-6-20-23(17-19)33-25(32)26-20)8-10-27-13-15-29(16-14-27)24(31)9-12-28-11-7-18-3-1-2-4-21(18)28/h1-7,11,17H,8-10,12-16H2,(H,26,32).
What are the key properties of 6-[3-[4-(3-indol-1-ylpropanoyl)piperazin-1-yl]propanoyl]-3H-1,3-benzoxazol-2-one?
6-[3-[4-(3-indol-1-ylpropanoyl)piperazin-1-yl]propanoyl]-3H-1,3-benzoxazol-2-one has a molecular weight of 446.51 g/mol, XLogP of 2.88, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-[4-(3-indol-1-ylpropanoyl)piperazin-1-yl]propanoyl]-3H-1,3-benzoxazol-2-one is sourced from PubChem (CID 66598645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).