CID 67423904

C21H16Cl2INO3 — CID 67423904

IUPAC—
SMILESO=C1Nc2cc(Cl)ccc2[C@@]12C=C(I)C1(C[C@H]2c2cccc(Cl)c2)OCCO1
InChIInChI=1S/C21H16Cl2INO3/c22-13-3-1-2-12(8-13)16-10-21(27-6-7-28-21)18(24)11-20(16)15-5-4-14(23)9-17(15)25-19(20)26/h1-5,8-9,11,16H,6-7,10H2,(H,25,26)/t16-,20+/m0/s1
InChIKeyAGNIUOUSPVPOPX-OXJNMPFZSA-N
MW528.17 g/mol
LogP5.43
Rot. Bonds1

About CID 67423904

CID 67423904 (PubChem CID 67423904) has the molecular formula C21H16Cl2INO3 and a molecular weight of 528.17 g/mol.

Molecular Properties

Compound NameCID 67423904
PubChem CID67423904
Molecular FormulaC21H16Cl2INO3
Molecular Weight528.17 g/mol
Exact Mass526.96
IUPAC Name—
SMILESO=C1Nc2cc(Cl)ccc2[C@@]12C=C(I)C1(C[C@H]2c2cccc(Cl)c2)OCCO1
InChIInChI=1S/C21H16Cl2INO3/c22-13-3-1-2-12(8-13)16-10-21(27-6-7-28-21)18(24)11-20(16)15-5-4-14(23)9-17(15)25-19(20)26/h1-5,8-9,11,16H,6-7,10H2,(H,25,26)/t16-,20+/m0/s1
InChIKeyAGNIUOUSPVPOPX-OXJNMPFZSA-N
XLogP5.43
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.17
LogP ≤ 55.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

6-chloro-6'-(3-chlorophenyl)-4'-phenylspiro[1H-indole-3,5'-piperidine]-2,2'-dione
CID 131727313
(3'S,5'R)-6-chloro-3'-(3-chlorophenyl)-5'-(3-fluorophenyl)spiro[1H-indole-3,4'-cyclohexane]-1',2-dione
CID 67212969
3-[(2'R,3R,4'S)-6-chloro-4'-(3-chlorophenyl)-2-oxospiro[1H-indole-3,3'-piperidine]-2'-yl]benzonitrile
CID 24875426
6-chloro-4'-(3-chlorophenyl)-6'-phenylspiro[1H-indole-3,5'-azepane]-2,2'-dione
CID 91616341
(3R,5'R)-6-chloro-5'-(3-methoxyphenyl)spiro[1H-indole-3,4'-cyclohex-2-ene]-1',2-dione;(3R,5'S)-6-chloro-5'-(3-methoxyphenyl)spiro[1H-indole-3,4'-cyclohex-2-ene]-1',2-dione
CID 159962006
(2'R,3R,4'S)-6-chloro-4'-(3-chlorophenyl)-2'-(2,6-dimethylphenyl)spiro[1H-indole-3,3'-piperidine]-2-one
CID 24875700
6-chloro-3'-(3-chloro-5-fluorophenyl)-5'-(3-chlorophenyl)spiro[1H-indole-3,4'-cyclohexane]-1',2-dione
CID 67212911
(3S,4'R,6'S)-6-chloro-6'-(2-chlorophenyl)-4'-(3-chlorophenyl)spiro[1H-indole-3,5'-piperidine]-2,2'-dione
CID 68958160
(3S,3'R,5'S)-6-chloro-3'-(3-chloro-5-fluorophenyl)-5'-(3-chlorophenyl)spiro[1H-indole-3,4'-cyclohexane]-1',2-dione
CID 24994219
(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
6-chloro-2'-(3-chlorophenyl)-4'-(2,2-dimethylpropyl)spiro[1H-indole-3,3'-piperidine]-2-one
CID 72558251
6-chloro-4'-(3-chlorophenyl)-6'-methoxyspiro[1H-indole-3,5'-azepane]-2,2'-dione
CID 68903435

Frequently Asked Questions

What is the IUPAC name of CID 67423904?
The IUPAC name of CID 67423904 (CID 67423904) is not available.
What is the SMILES notation for CID 67423904?
The canonical SMILES for CID 67423904 is O=C1Nc2cc(Cl)ccc2[C@@]12C=C(I)C1(C[C@H]2c2cccc(Cl)c2)OCCO1.
What is the InChIKey of CID 67423904?
The InChIKey is AGNIUOUSPVPOPX-OXJNMPFZSA-N. The full InChI is InChI=1S/C21H16Cl2INO3/c22-13-3-1-2-12(8-13)16-10-21(27-6-7-28-21)18(24)11-20(16)15-5-4-14(23)9-17(15)25-19(20)26/h1-5,8-9,11,16H,6-7,10H2,(H,25,26)/t16-,20+/m0/s1.
What are the key properties of CID 67423904?
CID 67423904 has a molecular weight of 528.17 g/mol, XLogP of 5.43, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 67423904 is sourced from PubChem (CID 67423904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).