6-bromo-4'-(3-chlorophenyl)-2,6'-dioxo-2'-prop-1-en-2-ylspiro[indole-3,3'-piperidine]-1-carboxylic acid

C22H18BrClN2O4 — CID 142696776

IUPAC6-bromo-4'-(3-chlorophenyl)-2,6'-dioxo-2'-prop-1-en-2-ylspiro[indole-3,3'-piperidine]-1-carboxylic acid
SMILESC=C(C)C1NC(=O)CC(c2cccc(Cl)c2)C12C(=O)N(C(=O)O)c1cc(Br)ccc12
InChIInChI=1S/C22H18BrClN2O4/c1-11(2)19-22(16(10-18(27)25-19)12-4-3-5-14(24)8-12)15-7-6-13(23)9-17(15)26(20(22)28)21(29)30/h3-9,16,19H,1,10H2,2H3,(H,25,27)(H,29,30)
InChIKeyJCCKGCZWMUDMRF-UHFFFAOYSA-N
MW489.75 g/mol
LogP4.61
Rot. Bonds2

About 6-bromo-4'-(3-chlorophenyl)-2,6'-dioxo-2'-prop-1-en-2-ylspiro[indole-3,3'-piperidine]-1-carboxylic acid

6-bromo-4'-(3-chlorophenyl)-2,6'-dioxo-2'-prop-1-en-2-ylspiro[indole-3,3'-piperidine]-1-carboxylic acid (PubChem CID 142696776) has the molecular formula C22H18BrClN2O4 and a molecular weight of 489.75 g/mol. Its IUPAC name is 6-bromo-4'-(3-chlorophenyl)-2,6'-dioxo-2'-prop-1-en-2-ylspiro[indole-3,3'-piperidine]-1-carboxylic acid.

Molecular Properties

Compound Name6-bromo-4'-(3-chlorophenyl)-2,6'-dioxo-2'-prop-1-en-2-ylspiro[indole-3,3'-piperidine]-1-carboxylic acid
PubChem CID142696776
Molecular FormulaC22H18BrClN2O4
Molecular Weight489.75 g/mol
Exact Mass488.01
IUPAC Name6-bromo-4'-(3-chlorophenyl)-2,6'-dioxo-2'-prop-1-en-2-ylspiro[indole-3,3'-piperidine]-1-carboxylic acid
SMILESC=C(C)C1NC(=O)CC(c2cccc(Cl)c2)C12C(=O)N(C(=O)O)c1cc(Br)ccc12
InChIInChI=1S/C22H18BrClN2O4/c1-11(2)19-22(16(10-18(27)25-19)12-4-3-5-14(24)8-12)15-7-6-13(23)9-17(15)26(20(22)28)21(29)30/h3-9,16,19H,1,10H2,2H3,(H,25,27)(H,29,30)
InChIKeyJCCKGCZWMUDMRF-UHFFFAOYSA-N
XLogP4.61
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.75
LogP ≤ 54.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(2'S,3S,4'E,6'S)-6-bromo-2'-(3-chlorophenyl)-4'-hydroxyimino-6'-prop-1-en-2-ylspiro[1H-indole-3,1'-cyclohexane]-2-one
CID 86624805
ethyl (2'R,3R,4'S)-2'-(2-bromophenyl)-6-chloro-4'-(3-chlorophenyl)-2,6'-dioxospiro[indole-3,3'-piperidine]-1-carboxylate
CID 68959456
ethyl 6-chloro-4'-(3-chlorophenyl)-2'-(4-chlorophenyl)-2,6'-dioxospiro[indole-3,3'-piperidine]-1-carboxylate
CID 90943590
6-chloro-4'-(3-chlorophenyl)-6'-(4-methylpent-1-en-2-yl)spiro[1H-indole-3,5'-piperidine]-2,2'-dione
CID 69156437
4'-[2-(1-acetylpiperidin-4-yl)oxy-5-bromophenyl]-6-chloro-6'-(3-chlorophenyl)spiro[1H-indole-3,5'-piperidine]-2,2'-dione
CID 77285149
(3R,4S,5S)-4-(2-amino-4-bromophenyl)-5-(3-chlorophenyl)-7-oxo-3-prop-1-en-2-ylazepane-4-carbaldehyde
CID 88870533
(3R,4'S,6'S)-6'-(5-bromo-2-iodophenyl)-6-chloro-4'-(3-chlorophenyl)spiro[1H-indole-3,5'-piperidine]-2,2'-dione
CID 70999482
tert-butyl 4'-(3-chlorophenyl)-6-cyclopropyl-2'-(1-ethylcyclopropyl)-2,6'-dioxospiro[indole-3,3'-piperidine]-1-carboxylate
CID 76568006
6-chloro-6'-(3-chlorophenyl)-4'-phenylspiro[1H-indole-3,5'-piperidine]-2,2'-dione
CID 131727313
6'-[5-bromo-2-(1-hydroxy-2-methylpropan-2-yl)oxyphenyl]-6-chloro-4'-(3-chlorophenyl)spiro[1H-indole-3,5'-piperidine]-2,2'-dione
CID 76568180
(2'S,3S,4'E,6'S)-6-bromo-2'-(3-chlorophenyl)-4'-hydroxyimino-6'-methoxyspiro[1H-indole-3,1'-cyclohexane]-2-one
CID 87618663
1'-chloro-4'-(3-chlorophenyl)-6'-prop-1-en-2-ylspiro[1H-indole-3,5'-piperidine]-2,2'-dione
CID 141183576

Frequently Asked Questions

What is the IUPAC name of 6-bromo-4'-(3-chlorophenyl)-2,6'-dioxo-2'-prop-1-en-2-ylspiro[indole-3,3'-piperidine]-1-carboxylic acid?
The IUPAC name of 6-bromo-4'-(3-chlorophenyl)-2,6'-dioxo-2'-prop-1-en-2-ylspiro[indole-3,3'-piperidine]-1-carboxylic acid (CID 142696776) is 6-bromo-4'-(3-chlorophenyl)-2,6'-dioxo-2'-prop-1-en-2-ylspiro[indole-3,3'-piperidine]-1-carboxylic acid.
What is the SMILES notation for 6-bromo-4'-(3-chlorophenyl)-2,6'-dioxo-2'-prop-1-en-2-ylspiro[indole-3,3'-piperidine]-1-carboxylic acid?
The canonical SMILES for 6-bromo-4'-(3-chlorophenyl)-2,6'-dioxo-2'-prop-1-en-2-ylspiro[indole-3,3'-piperidine]-1-carboxylic acid is C=C(C)C1NC(=O)CC(c2cccc(Cl)c2)C12C(=O)N(C(=O)O)c1cc(Br)ccc12.
What is the InChIKey of 6-bromo-4'-(3-chlorophenyl)-2,6'-dioxo-2'-prop-1-en-2-ylspiro[indole-3,3'-piperidine]-1-carboxylic acid?
The InChIKey is JCCKGCZWMUDMRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18BrClN2O4/c1-11(2)19-22(16(10-18(27)25-19)12-4-3-5-14(24)8-12)15-7-6-13(23)9-17(15)26(20(22)28)21(29)30/h3-9,16,19H,1,10H2,2H3,(H,25,27)(H,29,30).
What are the key properties of 6-bromo-4'-(3-chlorophenyl)-2,6'-dioxo-2'-prop-1-en-2-ylspiro[indole-3,3'-piperidine]-1-carboxylic acid?
6-bromo-4'-(3-chlorophenyl)-2,6'-dioxo-2'-prop-1-en-2-ylspiro[indole-3,3'-piperidine]-1-carboxylic acid has a molecular weight of 489.75 g/mol, XLogP of 4.61, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-4'-(3-chlorophenyl)-2,6'-dioxo-2'-prop-1-en-2-ylspiro[indole-3,3'-piperidine]-1-carboxylic acid is sourced from PubChem (CID 142696776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).