6-chloro-1-(6-chloro-1H-indole-3-carbonyl)spiro[3,1-benzoxazine-4,4'-piperidine]-2-one

C21H17Cl2N3O3 — CID 69178027

IUPAC6-chloro-1-(6-chloro-1H-indole-3-carbonyl)spiro[3,1-benzoxazine-4,4'-piperidine]-2-one
SMILESO=C1OC2(CCNCC2)c2cc(Cl)ccc2N1C(=O)c1c[nH]c2cc(Cl)ccc12
InChIInChI=1S/C21H17Cl2N3O3/c22-12-2-4-18-16(9-12)21(5-7-24-8-6-21)29-20(28)26(18)19(27)15-11-25-17-10-13(23)1-3-14(15)17/h1-4,9-11,24-25H,5-8H2
InChIKeyPBLLQZHPRQNGNU-UHFFFAOYSA-N
MW430.29 g/mol
LogP4.85
Rot. Bonds1

About 6-chloro-1-(6-chloro-1H-indole-3-carbonyl)spiro[3,1-benzoxazine-4,4'-piperidine]-2-one

6-chloro-1-(6-chloro-1H-indole-3-carbonyl)spiro[3,1-benzoxazine-4,4'-piperidine]-2-one (PubChem CID 69178027) has the molecular formula C21H17Cl2N3O3 and a molecular weight of 430.29 g/mol. Its IUPAC name is 6-chloro-1-(6-chloro-1H-indole-3-carbonyl)spiro[3,1-benzoxazine-4,4'-piperidine]-2-one.

Molecular Properties

Compound Name6-chloro-1-(6-chloro-1H-indole-3-carbonyl)spiro[3,1-benzoxazine-4,4'-piperidine]-2-one
PubChem CID69178027
Molecular FormulaC21H17Cl2N3O3
Molecular Weight430.29 g/mol
Exact Mass429.06
IUPAC Name6-chloro-1-(6-chloro-1H-indole-3-carbonyl)spiro[3,1-benzoxazine-4,4'-piperidine]-2-one
SMILESO=C1OC2(CCNCC2)c2cc(Cl)ccc2N1C(=O)c1c[nH]c2cc(Cl)ccc12
InChIInChI=1S/C21H17Cl2N3O3/c22-12-2-4-18-16(9-12)21(5-7-24-8-6-21)29-20(28)26(18)19(27)15-11-25-17-10-13(23)1-3-14(15)17/h1-4,9-11,24-25H,5-8H2
InChIKeyPBLLQZHPRQNGNU-UHFFFAOYSA-N
XLogP4.85
TPSA74.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.29
LogP ≤ 54.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-1-(6-chloro-1H-indole-3-carbonyl)spiro[3,1-benzoxazine-4,4'-piperidine]-2-one?
The IUPAC name of 6-chloro-1-(6-chloro-1H-indole-3-carbonyl)spiro[3,1-benzoxazine-4,4'-piperidine]-2-one (CID 69178027) is 6-chloro-1-(6-chloro-1H-indole-3-carbonyl)spiro[3,1-benzoxazine-4,4'-piperidine]-2-one.
What is the SMILES notation for 6-chloro-1-(6-chloro-1H-indole-3-carbonyl)spiro[3,1-benzoxazine-4,4'-piperidine]-2-one?
The canonical SMILES for 6-chloro-1-(6-chloro-1H-indole-3-carbonyl)spiro[3,1-benzoxazine-4,4'-piperidine]-2-one is O=C1OC2(CCNCC2)c2cc(Cl)ccc2N1C(=O)c1c[nH]c2cc(Cl)ccc12.
What is the InChIKey of 6-chloro-1-(6-chloro-1H-indole-3-carbonyl)spiro[3,1-benzoxazine-4,4'-piperidine]-2-one?
The InChIKey is PBLLQZHPRQNGNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17Cl2N3O3/c22-12-2-4-18-16(9-12)21(5-7-24-8-6-21)29-20(28)26(18)19(27)15-11-25-17-10-13(23)1-3-14(15)17/h1-4,9-11,24-25H,5-8H2.
What are the key properties of 6-chloro-1-(6-chloro-1H-indole-3-carbonyl)spiro[3,1-benzoxazine-4,4'-piperidine]-2-one?
6-chloro-1-(6-chloro-1H-indole-3-carbonyl)spiro[3,1-benzoxazine-4,4'-piperidine]-2-one has a molecular weight of 430.29 g/mol, XLogP of 4.85, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-1-(6-chloro-1H-indole-3-carbonyl)spiro[3,1-benzoxazine-4,4'-piperidine]-2-one is sourced from PubChem (CID 69178027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).