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

C24H23ClN4O4 — CID 59474110

IUPAC6-[3-[4-(5-chloro-1-methylindole-2-carbonyl)piperazin-1-yl]propanoyl]-3H-1,3-benzoxazol-2-one
SMILESCn1c(C(=O)N2CCN(CCC(=O)c3ccc4[nH]c(=O)oc4c3)CC2)cc2cc(Cl)ccc21
InChIInChI=1S/C24H23ClN4O4/c1-27-19-5-3-17(25)12-16(19)13-20(27)23(31)29-10-8-28(9-11-29)7-6-21(30)15-2-4-18-22(14-15)33-24(32)26-18/h2-5,12-14H,6-11H2,1H3,(H,26,32)
InChIKeyHJOCRZHKOAAKNC-UHFFFAOYSA-N
MW466.93 g/mol
LogP3.30
Rot. Bonds5

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

6-[3-[4-(5-chloro-1-methylindole-2-carbonyl)piperazin-1-yl]propanoyl]-3H-1,3-benzoxazol-2-one (PubChem CID 59474110) has the molecular formula C24H23ClN4O4 and a molecular weight of 466.93 g/mol. Its IUPAC name is 6-[3-[4-(5-chloro-1-methylindole-2-carbonyl)piperazin-1-yl]propanoyl]-3H-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name6-[3-[4-(5-chloro-1-methylindole-2-carbonyl)piperazin-1-yl]propanoyl]-3H-1,3-benzoxazol-2-one
PubChem CID59474110
Molecular FormulaC24H23ClN4O4
Molecular Weight466.93 g/mol
Exact Mass466.14
IUPAC Name6-[3-[4-(5-chloro-1-methylindole-2-carbonyl)piperazin-1-yl]propanoyl]-3H-1,3-benzoxazol-2-one
SMILESCn1c(C(=O)N2CCN(CCC(=O)c3ccc4[nH]c(=O)oc4c3)CC2)cc2cc(Cl)ccc21
InChIInChI=1S/C24H23ClN4O4/c1-27-19-5-3-17(25)12-16(19)13-20(27)23(31)29-10-8-28(9-11-29)7-6-21(30)15-2-4-18-22(14-15)33-24(32)26-18/h2-5,12-14H,6-11H2,1H3,(H,26,32)
InChIKeyHJOCRZHKOAAKNC-UHFFFAOYSA-N
XLogP3.30
TPSA91.55 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.93
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-[3-[4-(5-chloro-1-methylindole-2-carbonyl)piperazin-1-yl]propanoyl]-3H-1,3-benzoxazol-2-one?
The IUPAC name of 6-[3-[4-(5-chloro-1-methylindole-2-carbonyl)piperazin-1-yl]propanoyl]-3H-1,3-benzoxazol-2-one (CID 59474110) is 6-[3-[4-(5-chloro-1-methylindole-2-carbonyl)piperazin-1-yl]propanoyl]-3H-1,3-benzoxazol-2-one.
What is the SMILES notation for 6-[3-[4-(5-chloro-1-methylindole-2-carbonyl)piperazin-1-yl]propanoyl]-3H-1,3-benzoxazol-2-one?
The canonical SMILES for 6-[3-[4-(5-chloro-1-methylindole-2-carbonyl)piperazin-1-yl]propanoyl]-3H-1,3-benzoxazol-2-one is Cn1c(C(=O)N2CCN(CCC(=O)c3ccc4[nH]c(=O)oc4c3)CC2)cc2cc(Cl)ccc21.
What is the InChIKey of 6-[3-[4-(5-chloro-1-methylindole-2-carbonyl)piperazin-1-yl]propanoyl]-3H-1,3-benzoxazol-2-one?
The InChIKey is HJOCRZHKOAAKNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23ClN4O4/c1-27-19-5-3-17(25)12-16(19)13-20(27)23(31)29-10-8-28(9-11-29)7-6-21(30)15-2-4-18-22(14-15)33-24(32)26-18/h2-5,12-14H,6-11H2,1H3,(H,26,32).
What are the key properties of 6-[3-[4-(5-chloro-1-methylindole-2-carbonyl)piperazin-1-yl]propanoyl]-3H-1,3-benzoxazol-2-one?
6-[3-[4-(5-chloro-1-methylindole-2-carbonyl)piperazin-1-yl]propanoyl]-3H-1,3-benzoxazol-2-one has a molecular weight of 466.93 g/mol, XLogP of 3.30, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-[4-(5-chloro-1-methylindole-2-carbonyl)piperazin-1-yl]propanoyl]-3H-1,3-benzoxazol-2-one is sourced from PubChem (CID 59474110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).