6-[4-(5-chloro-1H-indol-3-yl)piperidine-1-carbonyl]-4H-1,4-benzoxazin-3-one

C22H20ClN3O3 — CID 151245465

IUPAC6-[4-(5-chloro-1H-indol-3-yl)piperidine-1-carbonyl]-4H-1,4-benzoxazin-3-one
SMILESO=C1COc2ccc(C(=O)N3CCC(c4c[nH]c5ccc(Cl)cc45)CC3)cc2N1
InChIInChI=1S/C22H20ClN3O3/c23-15-2-3-18-16(10-15)17(11-24-18)13-5-7-26(8-6-13)22(28)14-1-4-20-19(9-14)25-21(27)12-29-20/h1-4,9-11,13,24H,5-8,12H2,(H,25,27)
InChIKeyNRFBMOTXWSHNOV-UHFFFAOYSA-N
MW409.87 g/mol
LogP4.17
Rot. Bonds2

About 6-[4-(5-chloro-1H-indol-3-yl)piperidine-1-carbonyl]-4H-1,4-benzoxazin-3-one

6-[4-(5-chloro-1H-indol-3-yl)piperidine-1-carbonyl]-4H-1,4-benzoxazin-3-one (PubChem CID 151245465) has the molecular formula C22H20ClN3O3 and a molecular weight of 409.87 g/mol. Its IUPAC name is 6-[4-(5-chloro-1H-indol-3-yl)piperidine-1-carbonyl]-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-[4-(5-chloro-1H-indol-3-yl)piperidine-1-carbonyl]-4H-1,4-benzoxazin-3-one
PubChem CID151245465
Molecular FormulaC22H20ClN3O3
Molecular Weight409.87 g/mol
Exact Mass409.12
IUPAC Name6-[4-(5-chloro-1H-indol-3-yl)piperidine-1-carbonyl]-4H-1,4-benzoxazin-3-one
SMILESO=C1COc2ccc(C(=O)N3CCC(c4c[nH]c5ccc(Cl)cc45)CC3)cc2N1
InChIInChI=1S/C22H20ClN3O3/c23-15-2-3-18-16(10-15)17(11-24-18)13-5-7-26(8-6-13)22(28)14-1-4-20-19(9-14)25-21(27)12-29-20/h1-4,9-11,13,24H,5-8,12H2,(H,25,27)
InChIKeyNRFBMOTXWSHNOV-UHFFFAOYSA-N
XLogP4.17
TPSA74.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.87
LogP ≤ 54.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-[4-(5-chloro-1H-indol-3-yl)piperidine-1-carbonyl]-4H-1,4-benzoxazin-3-one?
The IUPAC name of 6-[4-(5-chloro-1H-indol-3-yl)piperidine-1-carbonyl]-4H-1,4-benzoxazin-3-one (CID 151245465) is 6-[4-(5-chloro-1H-indol-3-yl)piperidine-1-carbonyl]-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-[4-(5-chloro-1H-indol-3-yl)piperidine-1-carbonyl]-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 6-[4-(5-chloro-1H-indol-3-yl)piperidine-1-carbonyl]-4H-1,4-benzoxazin-3-one is O=C1COc2ccc(C(=O)N3CCC(c4c[nH]c5ccc(Cl)cc45)CC3)cc2N1.
What is the InChIKey of 6-[4-(5-chloro-1H-indol-3-yl)piperidine-1-carbonyl]-4H-1,4-benzoxazin-3-one?
The InChIKey is NRFBMOTXWSHNOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClN3O3/c23-15-2-3-18-16(10-15)17(11-24-18)13-5-7-26(8-6-13)22(28)14-1-4-20-19(9-14)25-21(27)12-29-20/h1-4,9-11,13,24H,5-8,12H2,(H,25,27).
What are the key properties of 6-[4-(5-chloro-1H-indol-3-yl)piperidine-1-carbonyl]-4H-1,4-benzoxazin-3-one?
6-[4-(5-chloro-1H-indol-3-yl)piperidine-1-carbonyl]-4H-1,4-benzoxazin-3-one has a molecular weight of 409.87 g/mol, XLogP of 4.17, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(5-chloro-1H-indol-3-yl)piperidine-1-carbonyl]-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 151245465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).