CID 177450841

C32H25ClN2O — CID 177450841

IUPAC—
SMILESO=C1Nc2ccccc2[C@]12N1CCCC1[C@H](c1ccc(Cl)cc1)C21c2ccccc2-c2ccccc21
InChIInChI=1S/C32H25ClN2O/c33-21-17-15-20(16-18-21)29-28-14-7-19-35(28)32(26-12-5-6-13-27(26)34-30(32)36)31(29)24-10-3-1-8-22(24)23-9-2-4-11-25(23)31/h1-6,8-13,15-18,28-29H,7,14,19H2,(H,34,36)/t28?,29-,32-/m0/s1
InChIKeyXFKJQOYKFREVGO-UHOGFZFASA-N
MW489.02 g/mol
LogP6.72
Rot. Bonds1

About CID 177450841

CID 177450841 (PubChem CID 177450841) has the molecular formula C32H25ClN2O and a molecular weight of 489.02 g/mol.

Molecular Properties

Compound NameCID 177450841
PubChem CID177450841
Molecular FormulaC32H25ClN2O
Molecular Weight489.02 g/mol
Exact Mass488.17
IUPAC Name—
SMILESO=C1Nc2ccccc2[C@]12N1CCCC1[C@H](c1ccc(Cl)cc1)C21c2ccccc2-c2ccccc21
InChIInChI=1S/C32H25ClN2O/c33-21-17-15-20(16-18-21)29-28-14-7-19-35(28)32(26-12-5-6-13-27(26)34-30(32)36)31(29)24-10-3-1-8-22(24)23-9-2-4-11-25(23)31/h1-6,8-13,15-18,28-29H,7,14,19H2,(H,34,36)/t28?,29-,32-/m0/s1
InChIKeyXFKJQOYKFREVGO-UHOGFZFASA-N
XLogP6.72
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.02
LogP ≤ 56.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

CID 155925370
CID 155925370
(5S,6S,7S)-6-(4-chlorophenyl)-7-nitrospiro[1,2,3,6,7,8-hexahydropyrrolizine-5,3'-1H-indole]-2'-one
CID 71592013
CID 102361991
CID 102361991
CID 132992635
CID 132992635
(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 122186279
CID 122186279
(3'aS,8'aS,8'bR)-2'-(4-chlorophenyl)spiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione
CID 10894816
CID 11060611
CID 11060611
CID 4910196
CID 4910196
CID 101205928
CID 101205928
CID 23636208
CID 23636208
(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

Frequently Asked Questions

What is the IUPAC name of CID 177450841?
The IUPAC name of CID 177450841 (CID 177450841) is not available.
What is the SMILES notation for CID 177450841?
The canonical SMILES for CID 177450841 is O=C1Nc2ccccc2[C@]12N1CCCC1[C@H](c1ccc(Cl)cc1)C21c2ccccc2-c2ccccc21.
What is the InChIKey of CID 177450841?
The InChIKey is XFKJQOYKFREVGO-UHOGFZFASA-N. The full InChI is InChI=1S/C32H25ClN2O/c33-21-17-15-20(16-18-21)29-28-14-7-19-35(28)32(26-12-5-6-13-27(26)34-30(32)36)31(29)24-10-3-1-8-22(24)23-9-2-4-11-25(23)31/h1-6,8-13,15-18,28-29H,7,14,19H2,(H,34,36)/t28?,29-,32-/m0/s1.
What are the key properties of CID 177450841?
CID 177450841 has a molecular weight of 489.02 g/mol, XLogP of 6.72, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 177450841 is sourced from PubChem (CID 177450841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).