CID 102228688

C29H31N3O6S — CID 102228688

IUPAC—
SMILESCCOC(=O)[C@H]1[C@]2(C(=O)N(C(=O)OC(C)(C)C)c3ccc(C)cc32)C(=S)N[C@]12C(=O)N(C)c1ccc(C)cc12
InChIInChI=1S/C29H31N3O6S/c1-8-37-22(33)21-28(23(39)30-29(21)18-14-16(3)9-11-19(18)31(7)25(29)35)17-13-15(2)10-12-20(17)32(24(28)34)26(36)38-27(4,5)6/h9-14,21H,8H2,1-7H3,(H,30,39)/t21-,28-,29-/m0/s1
InChIKeyOSROCJSZPYLDBH-IZKCBNJNSA-N
MW549.65 g/mol
LogP3.80
Rot. Bonds2

About CID 102228688

CID 102228688 (PubChem CID 102228688) has the molecular formula C29H31N3O6S and a molecular weight of 549.65 g/mol.

Molecular Properties

Compound NameCID 102228688
PubChem CID102228688
Molecular FormulaC29H31N3O6S
Molecular Weight549.65 g/mol
Exact Mass549.19
IUPAC Name—
SMILESCCOC(=O)[C@H]1[C@]2(C(=O)N(C(=O)OC(C)(C)C)c3ccc(C)cc32)C(=S)N[C@]12C(=O)N(C)c1ccc(C)cc12
InChIInChI=1S/C29H31N3O6S/c1-8-37-22(33)21-28(23(39)30-29(21)18-14-16(3)9-11-19(18)31(7)25(29)35)17-13-15(2)10-12-20(17)32(24(28)34)26(36)38-27(4,5)6/h9-14,21H,8H2,1-7H3,(H,30,39)/t21-,28-,29-/m0/s1
InChIKeyOSROCJSZPYLDBH-IZKCBNJNSA-N
XLogP3.80
TPSA105.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.65
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

CID 102228690
CID 102228690
CID 102228684
CID 102228684
CID 71652306
CID 71652306
1-O'-tert-butyl 3-O-ethyl 2-O-methyl (2S)-2-benzyl-5'-methyl-2'-oxo-5-phenylspiro[3H-pyrrole-4,3'-indole]-1',2,3-tricarboxylate
CID 102497786
CID 135034210
CID 135034210
ethyl 1,3,5-trimethyl-2-oxoindole-3-carboxylate
CID 56945773
CID 132523157
CID 132523157
1-O'-tert-butyl 3-O-ethyl 2-O-methyl (2S)-2-benzyl-5'-bromo-2'-oxo-5-phenylspiro[3H-pyrrole-4,3'-indole]-1',2,3-tricarboxylate
CID 102497785
tert-butyl (3S)-5-methyl-2-oxo-3-phenyl-3-phenylsulfanylindole-1-carboxylate
CID 132530946
tert-butyl (3S)-5-methyl-2-oxo-3-phenyl-3-(trifluoromethylsulfanyl)indole-1-carboxylate
CID 102236027
1-O'-tert-butyl 1-O-ethyl (1R,2R,3S,4S,5R,6S)-2-acetyl-5'-chloro-4-formyl-3-hydroxy-2,3-dimethyl-2'-oxo-5-phenylspiro[cyclohexane-6,3'-indole]-1,1'-dicarboxylate
CID 132819295
tert-butyl 3-(3,5-dimethylphenyl)-5-methyl-2-oxo-3H-indole-1-carboxylate
CID 139259427

Frequently Asked Questions

What is the IUPAC name of CID 102228688?
The IUPAC name of CID 102228688 (CID 102228688) is not available.
What is the SMILES notation for CID 102228688?
The canonical SMILES for CID 102228688 is CCOC(=O)[C@H]1[C@]2(C(=O)N(C(=O)OC(C)(C)C)c3ccc(C)cc32)C(=S)N[C@]12C(=O)N(C)c1ccc(C)cc12.
What is the InChIKey of CID 102228688?
The InChIKey is OSROCJSZPYLDBH-IZKCBNJNSA-N. The full InChI is InChI=1S/C29H31N3O6S/c1-8-37-22(33)21-28(23(39)30-29(21)18-14-16(3)9-11-19(18)31(7)25(29)35)17-13-15(2)10-12-20(17)32(24(28)34)26(36)38-27(4,5)6/h9-14,21H,8H2,1-7H3,(H,30,39)/t21-,28-,29-/m0/s1.
What are the key properties of CID 102228688?
CID 102228688 has a molecular weight of 549.65 g/mol, XLogP of 3.80, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 102228688 is sourced from PubChem (CID 102228688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).