CID 139226618

C28H24ClN3O4 — CID 139226618

IUPAC—
SMILESCOc1ccc([C@H]2CN(C)[C@@]3(C(=O)Nc4ccccc43)[C@@]23CC(=O)N(c2ccc(Cl)cc2)C3=O)cc1
InChIInChI=1S/C28H24ClN3O4/c1-31-16-22(17-7-13-20(36-2)14-8-17)27(28(31)21-5-3-4-6-23(21)30-25(28)34)15-24(33)32(26(27)35)19-11-9-18(29)10-12-19/h3-14,22H,15-16H2,1-2H3,(H,30,34)/t22-,27+,28+/m1/s1
InChIKeyWLUAJIUCUQRKFG-WWEDSPNTSA-N
MW501.97 g/mol
LogP4.18
Rot. Bonds3

About CID 139226618

CID 139226618 (PubChem CID 139226618) has the molecular formula C28H24ClN3O4 and a molecular weight of 501.97 g/mol.

Molecular Properties

Compound NameCID 139226618
PubChem CID139226618
Molecular FormulaC28H24ClN3O4
Molecular Weight501.97 g/mol
Exact Mass501.15
IUPAC Name—
SMILESCOc1ccc([C@H]2CN(C)[C@@]3(C(=O)Nc4ccccc43)[C@@]23CC(=O)N(c2ccc(Cl)cc2)C3=O)cc1
InChIInChI=1S/C28H24ClN3O4/c1-31-16-22(17-7-13-20(36-2)14-8-17)27(28(31)21-5-3-4-6-23(21)30-25(28)34)15-24(33)32(26(27)35)19-11-9-18(29)10-12-19/h3-14,22H,15-16H2,1-2H3,(H,30,34)/t22-,27+,28+/m1/s1
InChIKeyWLUAJIUCUQRKFG-WWEDSPNTSA-N
XLogP4.18
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.97
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl (3R,3'R,4'R)-4'-(4-chlorophenyl)-3'-cyano-1'-methyl-2-oxospiro[1H-indole-3,2'-pyrrolidine]-3'-carboxylate
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4'-(4-Chlorophenyl)-1'-methyl-4'',5'',6'',7''-tetrahydro-1H-indole-3-spiro-2'-pyrrolidine-3'-spiro-2''-(thiazolo[3,2-a]pyrimidine)-2(3H),3''(2''H)-dione
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4'-(4-Methoxyphenyl)-1'-methyl-5-diphenyl-5,6,7,8,9,10-hexahydro-1,3-cyclooctapyrimidino[2,3-b]thiazole-2-spiro-3'-pyrrolidine-2'-spiro-3''-1H-indole-2'',3(2H,3''H)-dione
CID 139071091
CID 11729274
CID 11729274
CID 139236338
CID 139236338
CID 102149857
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CID 122212129
CID 122212129
CID 97464375
CID 97464375
4'-(4-Chlorobenzoyl)-1'-methyl-dispiro[indole-3(2H),2'-pyrrolidine-3',3''(2''H)-indole]-2,2''-dione
CID 139068687
1'-(4-methoxyphenyl)-6'-(4-methoxyphenyl)imino-2,2'-dioxospiro[1H-indole-3,4'-piperidine]-3'-carbonitrile
CID 15366590

Frequently Asked Questions

What is the IUPAC name of CID 139226618?
The IUPAC name of CID 139226618 (CID 139226618) is not available.
What is the SMILES notation for CID 139226618?
The canonical SMILES for CID 139226618 is COc1ccc([C@H]2CN(C)[C@@]3(C(=O)Nc4ccccc43)[C@@]23CC(=O)N(c2ccc(Cl)cc2)C3=O)cc1.
What is the InChIKey of CID 139226618?
The InChIKey is WLUAJIUCUQRKFG-WWEDSPNTSA-N. The full InChI is InChI=1S/C28H24ClN3O4/c1-31-16-22(17-7-13-20(36-2)14-8-17)27(28(31)21-5-3-4-6-23(21)30-25(28)34)15-24(33)32(26(27)35)19-11-9-18(29)10-12-19/h3-14,22H,15-16H2,1-2H3,(H,30,34)/t22-,27+,28+/m1/s1.
What are the key properties of CID 139226618?
CID 139226618 has a molecular weight of 501.97 g/mol, XLogP of 4.18, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 139226618 is sourced from PubChem (CID 139226618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).