6-[3-[4-(5-chloro-1H-indole-2-carbonyl)piperazin-1-yl]propanoyl]-3H-1,3-benzoxazol-2-one

C23H21ClN4O4 — CID 66598419

IUPAC6-[3-[4-(5-chloro-1H-indole-2-carbonyl)piperazin-1-yl]propanoyl]-3H-1,3-benzoxazol-2-one
SMILESO=C(CCN1CCN(C(=O)c2cc3cc(Cl)ccc3[nH]2)CC1)c1ccc2[nH]c(=O)oc2c1
InChIInChI=1S/C23H21ClN4O4/c24-16-2-4-17-15(11-16)12-19(25-17)22(30)28-9-7-27(8-10-28)6-5-20(29)14-1-3-18-21(13-14)32-23(31)26-18/h1-4,11-13,25H,5-10H2,(H,26,31)
InChIKeyYXOOLIQOOBRUFT-UHFFFAOYSA-N
MW452.90 g/mol
LogP3.29
Rot. Bonds5

About 6-[3-[4-(5-chloro-1H-indole-2-carbonyl)piperazin-1-yl]propanoyl]-3H-1,3-benzoxazol-2-one

6-[3-[4-(5-chloro-1H-indole-2-carbonyl)piperazin-1-yl]propanoyl]-3H-1,3-benzoxazol-2-one (PubChem CID 66598419) has the molecular formula C23H21ClN4O4 and a molecular weight of 452.90 g/mol. Its IUPAC name is 6-[3-[4-(5-chloro-1H-indole-2-carbonyl)piperazin-1-yl]propanoyl]-3H-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name6-[3-[4-(5-chloro-1H-indole-2-carbonyl)piperazin-1-yl]propanoyl]-3H-1,3-benzoxazol-2-one
PubChem CID66598419
Molecular FormulaC23H21ClN4O4
Molecular Weight452.90 g/mol
Exact Mass452.13
IUPAC Name6-[3-[4-(5-chloro-1H-indole-2-carbonyl)piperazin-1-yl]propanoyl]-3H-1,3-benzoxazol-2-one
SMILESO=C(CCN1CCN(C(=O)c2cc3cc(Cl)ccc3[nH]2)CC1)c1ccc2[nH]c(=O)oc2c1
InChIInChI=1S/C23H21ClN4O4/c24-16-2-4-17-15(11-16)12-19(25-17)22(30)28-9-7-27(8-10-28)6-5-20(29)14-1-3-18-21(13-14)32-23(31)26-18/h1-4,11-13,25H,5-10H2,(H,26,31)
InChIKeyYXOOLIQOOBRUFT-UHFFFAOYSA-N
XLogP3.29
TPSA102.41 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.90
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 6-[3-[4-(5-chloro-1H-indole-2-carbonyl)piperazin-1-yl]propanoyl]-3H-1,3-benzoxazol-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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
(3,4-dichlorophenyl)methyl 4-[3-oxo-3-(2-oxo-3H-1,3-benzoxazol-6-yl)propyl]piperazine-1-carboxylate
CID 25265309
(5-chloro-1H-indol-2-yl)-[4-(2-methylpropyl)piperazin-1-yl]methanone
CID 134034136
(5-chloro-1H-indol-2-yl)-pyrrolidin-1-ylmethanone
CID 3661150
6-[3-[4-(3-indol-1-ylpropanoyl)piperazin-1-yl]propanoyl]-3H-1,3-benzoxazol-2-one
CID 66598645
2-[2-[4-(5-chloro-1H-indole-2-carbonyl)piperazin-1-yl]ethyl]pyridazin-3-one
CID 126913336
6-tert-butyl-2-[2-[4-(5-chloro-1H-indole-2-carbonyl)piperazin-1-yl]ethyl]pyridazin-3-one
CID 126913975
6-(3-chloropropanoyl)-3H-1,3-benzoxazol-2-one
CID 11790876
(5-chloro-1H-indol-2-yl)-[4-[(2-fluoro-4-methylphenyl)methyl]piperazin-1-yl]methanone
CID 122434958
2-[1-(5-chloro-1H-indole-2-carbonyl)piperidin-4-yl]-1-(4-propylpiperazin-1-yl)propan-1-one
CID 46376388
6-(4-butanoylpiperazine-1-carbonyl)-3H-1,3-benzoxazol-2-one
CID 110400115

Frequently Asked Questions

What is the IUPAC name of 6-[3-[4-(5-chloro-1H-indole-2-carbonyl)piperazin-1-yl]propanoyl]-3H-1,3-benzoxazol-2-one?
The IUPAC name of 6-[3-[4-(5-chloro-1H-indole-2-carbonyl)piperazin-1-yl]propanoyl]-3H-1,3-benzoxazol-2-one (CID 66598419) is 6-[3-[4-(5-chloro-1H-indole-2-carbonyl)piperazin-1-yl]propanoyl]-3H-1,3-benzoxazol-2-one.
What is the SMILES notation for 6-[3-[4-(5-chloro-1H-indole-2-carbonyl)piperazin-1-yl]propanoyl]-3H-1,3-benzoxazol-2-one?
The canonical SMILES for 6-[3-[4-(5-chloro-1H-indole-2-carbonyl)piperazin-1-yl]propanoyl]-3H-1,3-benzoxazol-2-one is O=C(CCN1CCN(C(=O)c2cc3cc(Cl)ccc3[nH]2)CC1)c1ccc2[nH]c(=O)oc2c1.
What is the InChIKey of 6-[3-[4-(5-chloro-1H-indole-2-carbonyl)piperazin-1-yl]propanoyl]-3H-1,3-benzoxazol-2-one?
The InChIKey is YXOOLIQOOBRUFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClN4O4/c24-16-2-4-17-15(11-16)12-19(25-17)22(30)28-9-7-27(8-10-28)6-5-20(29)14-1-3-18-21(13-14)32-23(31)26-18/h1-4,11-13,25H,5-10H2,(H,26,31).
What are the key properties of 6-[3-[4-(5-chloro-1H-indole-2-carbonyl)piperazin-1-yl]propanoyl]-3H-1,3-benzoxazol-2-one?
6-[3-[4-(5-chloro-1H-indole-2-carbonyl)piperazin-1-yl]propanoyl]-3H-1,3-benzoxazol-2-one has a molecular weight of 452.90 g/mol, XLogP of 3.29, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-[4-(5-chloro-1H-indole-2-carbonyl)piperazin-1-yl]propanoyl]-3H-1,3-benzoxazol-2-one is sourced from PubChem (CID 66598419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).