CID 122186279

C28H22ClN3O3 — CID 122186279

IUPAC—
SMILESO=C1OC(c2ccccc2)=N[C@@]12[C@H](c1cccc(Cl)c1)[C@H]1CCCN1[C@]21C(=O)Nc2ccccc21
InChIInChI=1S/C28H22ClN3O3/c29-19-11-6-10-18(16-19)23-22-14-7-15-32(22)28(20-12-4-5-13-21(20)30-25(28)33)27(23)26(34)35-24(31-27)17-8-2-1-3-9-17/h1-6,8-13,16,22-23H,7,14-15H2,(H,30,33)/t22-,23-,27+,28-/m1/s1
InChIKeyNSOZPVYFUABWBN-SFUJYVBYSA-N
MW483.96 g/mol
LogP4.49
Rot. Bonds2

About CID 122186279

CID 122186279 (PubChem CID 122186279) has the molecular formula C28H22ClN3O3 and a molecular weight of 483.96 g/mol.

Molecular Properties

Compound NameCID 122186279
PubChem CID122186279
Molecular FormulaC28H22ClN3O3
Molecular Weight483.96 g/mol
Exact Mass483.13
IUPAC Name—
SMILESO=C1OC(c2ccccc2)=N[C@@]12[C@H](c1cccc(Cl)c1)[C@H]1CCCN1[C@]21C(=O)Nc2ccccc21
InChIInChI=1S/C28H22ClN3O3/c29-19-11-6-10-18(16-19)23-22-14-7-15-32(22)28(20-12-4-5-13-21(20)30-25(28)33)27(23)26(34)35-24(31-27)17-8-2-1-3-9-17/h1-6,8-13,16,22-23H,7,14-15H2,(H,30,33)/t22-,23-,27+,28-/m1/s1
InChIKeyNSOZPVYFUABWBN-SFUJYVBYSA-N
XLogP4.49
TPSA71.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.96
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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CID 102361991
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CID 177450841
(6'S,7'R,8'S)-6'-(hydroxymethyl)-6'-nitro-7'-phenylspiro[1H-indole-3,5'-2,3,7,8-tetrahydro-1H-pyrrolizine]-2-one
CID 135012461
CID 155925370
CID 155925370
(6R,7R)-7-nitro-6-phenylspiro[1,2,3,6,7,8-hexahydropyrrolizine-5,3'-1H-indole]-2'-one
CID 102111629
CID 11060611
CID 11060611
(6R,7S)-6-benzoyl-7-phenylspiro[1,2,3,6,7,8-hexahydropyrrolizine-5,3'-1H-indole]-2'-one
CID 122396813
N-[(3-chlorophenyl)methyl]-2'-oxospiro[1,2,5,6,7,8-hexahydropyrrolizine-3,3'-1H-indole]-2-carboxamide
CID 46274187
CID 4839291
CID 4839291
(3R,3'aS,8'aR,8'bS)-2'-(2,5-dichlorophenyl)spiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione
CID 92507258
(3R,3'aR,8'aS,8'bS)-2'-(2,4-dichlorophenyl)spiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione
CID 2032291
(3R,3'aS,8'aS,8'bS)-5-chloro-2'-phenylspiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione
CID 100822478

Frequently Asked Questions

What is the IUPAC name of CID 122186279?
The IUPAC name of CID 122186279 (CID 122186279) is not available.
What is the SMILES notation for CID 122186279?
The canonical SMILES for CID 122186279 is O=C1OC(c2ccccc2)=N[C@@]12[C@H](c1cccc(Cl)c1)[C@H]1CCCN1[C@]21C(=O)Nc2ccccc21.
What is the InChIKey of CID 122186279?
The InChIKey is NSOZPVYFUABWBN-SFUJYVBYSA-N. The full InChI is InChI=1S/C28H22ClN3O3/c29-19-11-6-10-18(16-19)23-22-14-7-15-32(22)28(20-12-4-5-13-21(20)30-25(28)33)27(23)26(34)35-24(31-27)17-8-2-1-3-9-17/h1-6,8-13,16,22-23H,7,14-15H2,(H,30,33)/t22-,23-,27+,28-/m1/s1.
What are the key properties of CID 122186279?
CID 122186279 has a molecular weight of 483.96 g/mol, XLogP of 4.49, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 122186279 is sourced from PubChem (CID 122186279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).