(3'S,5'R)-1'-(6-chloro-1H-indole-3-carbonyl)-3',5'-dimethylspiro[2-benzofuran-3,4'-piperidine]-1-one

C23H21ClN2O3 — CID 59657713

IUPAC(3'S,5'R)-1'-(6-chloro-1H-indole-3-carbonyl)-3',5'-dimethylspiro[2-benzofuran-3,4'-piperidine]-1-one
SMILESC[C@@H]1CN(C(=O)c2c[nH]c3cc(Cl)ccc23)C[C@H](C)C12OC(=O)c1ccccc12
InChIInChI=1S/C23H21ClN2O3/c1-13-11-26(21(27)18-10-25-20-9-15(24)7-8-16(18)20)12-14(2)23(13)19-6-4-3-5-17(19)22(28)29-23/h3-10,13-14,25H,11-12H2,1-2H3/t13-,14+,23?
InChIKeyZYMYWYAJVWZIDC-XZRCGEMASA-N
MW408.89 g/mol
LogP4.62
Rot. Bonds1

About (3'S,5'R)-1'-(6-chloro-1H-indole-3-carbonyl)-3',5'-dimethylspiro[2-benzofuran-3,4'-piperidine]-1-one

(3'S,5'R)-1'-(6-chloro-1H-indole-3-carbonyl)-3',5'-dimethylspiro[2-benzofuran-3,4'-piperidine]-1-one (PubChem CID 59657713) has the molecular formula C23H21ClN2O3 and a molecular weight of 408.89 g/mol. Its IUPAC name is (3'S,5'R)-1'-(6-chloro-1H-indole-3-carbonyl)-3',5'-dimethylspiro[2-benzofuran-3,4'-piperidine]-1-one.

Molecular Properties

Compound Name(3'S,5'R)-1'-(6-chloro-1H-indole-3-carbonyl)-3',5'-dimethylspiro[2-benzofuran-3,4'-piperidine]-1-one
PubChem CID59657713
Molecular FormulaC23H21ClN2O3
Molecular Weight408.89 g/mol
Exact Mass408.12
IUPAC Name(3'S,5'R)-1'-(6-chloro-1H-indole-3-carbonyl)-3',5'-dimethylspiro[2-benzofuran-3,4'-piperidine]-1-one
SMILESC[C@@H]1CN(C(=O)c2c[nH]c3cc(Cl)ccc23)C[C@H](C)C12OC(=O)c1ccccc12
InChIInChI=1S/C23H21ClN2O3/c1-13-11-26(21(27)18-10-25-20-9-15(24)7-8-16(18)20)12-14(2)23(13)19-6-4-3-5-17(19)22(28)29-23/h3-10,13-14,25H,11-12H2,1-2H3/t13-,14+,23?
InChIKeyZYMYWYAJVWZIDC-XZRCGEMASA-N
XLogP4.62
TPSA62.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.89
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (3'S,5'R)-1'-(6-chloro-1H-indole-3-carbonyl)-3',5'-dimethylspiro[2-benzofuran-3,4'-piperidine]-1-one with MolForge

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Related Compounds

(6-chloro-1H-indol-3-yl)-[4-(2,3-dimethylphenyl)piperazin-1-yl]methanone
CID 113206391
(6-chloro-1H-indol-3-yl)-[(3R)-3-pyrazol-1-ylpiperidin-1-yl]methanone
CID 95273869
6-chloro-1-(6-chloro-1H-indole-3-carbonyl)spiro[3,1-benzoxazine-4,4'-piperidine]-2-one
CID 69178027
(6-amino-1H-indol-3-yl)-(3,4-dihydroxypyrrolidin-1-yl)methanone
CID 106667079
1-(1H-indole-3-carbonyl)azetidine-3-carboxylic acid
CID 71300283
7-chloro-3-[2-(1-methyltetrazol-5-yl)morpholine-4-carbonyl]-1H-quinolin-4-one
CID 163304992
N-[(3aS,5R,6R,7aR)-2-(7-chloro-4-oxo-1H-quinoline-3-carbonyl)-6-methoxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide
CID 172674318
(6-chloro-1H-indol-3-yl)-[(2R)-spiro[2H-1-benzofuran-3,4'-piperidine]-2-yl]methanone
CID 69327154
(6-bromo-1H-indol-3-yl)-(2-methylmorpholin-4-yl)methanone
CID 172654877
7-chloro-3-[(3S,4S)-3,4-dihydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecane-9-carbonyl]-1H-quinolin-4-one
CID 163312786
7-chloro-4-oxo-1H-quinoline-3-carbonyl chloride
CID 54380984
7-chloro-3-[(1R,5R)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]-1H-quinolin-4-one
CID 72847364

Frequently Asked Questions

What is the IUPAC name of (3'S,5'R)-1'-(6-chloro-1H-indole-3-carbonyl)-3',5'-dimethylspiro[2-benzofuran-3,4'-piperidine]-1-one?
The IUPAC name of (3'S,5'R)-1'-(6-chloro-1H-indole-3-carbonyl)-3',5'-dimethylspiro[2-benzofuran-3,4'-piperidine]-1-one (CID 59657713) is (3'S,5'R)-1'-(6-chloro-1H-indole-3-carbonyl)-3',5'-dimethylspiro[2-benzofuran-3,4'-piperidine]-1-one.
What is the SMILES notation for (3'S,5'R)-1'-(6-chloro-1H-indole-3-carbonyl)-3',5'-dimethylspiro[2-benzofuran-3,4'-piperidine]-1-one?
The canonical SMILES for (3'S,5'R)-1'-(6-chloro-1H-indole-3-carbonyl)-3',5'-dimethylspiro[2-benzofuran-3,4'-piperidine]-1-one is C[C@@H]1CN(C(=O)c2c[nH]c3cc(Cl)ccc23)C[C@H](C)C12OC(=O)c1ccccc12.
What is the InChIKey of (3'S,5'R)-1'-(6-chloro-1H-indole-3-carbonyl)-3',5'-dimethylspiro[2-benzofuran-3,4'-piperidine]-1-one?
The InChIKey is ZYMYWYAJVWZIDC-XZRCGEMASA-N. The full InChI is InChI=1S/C23H21ClN2O3/c1-13-11-26(21(27)18-10-25-20-9-15(24)7-8-16(18)20)12-14(2)23(13)19-6-4-3-5-17(19)22(28)29-23/h3-10,13-14,25H,11-12H2,1-2H3/t13-,14+,23?.
What are the key properties of (3'S,5'R)-1'-(6-chloro-1H-indole-3-carbonyl)-3',5'-dimethylspiro[2-benzofuran-3,4'-piperidine]-1-one?
(3'S,5'R)-1'-(6-chloro-1H-indole-3-carbonyl)-3',5'-dimethylspiro[2-benzofuran-3,4'-piperidine]-1-one has a molecular weight of 408.89 g/mol, XLogP of 4.62, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3'S,5'R)-1'-(6-chloro-1H-indole-3-carbonyl)-3',5'-dimethylspiro[2-benzofuran-3,4'-piperidine]-1-one is sourced from PubChem (CID 59657713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).