CID 102228684

C27H27N3O6S — CID 102228684

IUPAC—
SMILESCOC(=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)c1ccccc12
InChIInChI=1S/C27H27N3O6S/c1-14-11-12-18-16(13-14)26(22(32)30(18)24(34)36-25(2,3)4)19(20(31)35-6)27(28-21(26)37)15-9-7-8-10-17(15)29(5)23(27)33/h7-13,19H,1-6H3,(H,28,37)/t19-,26-,27-/m0/s1
InChIKeyWGHDJSYXXODCPE-DOYMOWJKSA-N
MW521.60 g/mol
LogP3.11
Rot. Bonds1

About CID 102228684

CID 102228684 (PubChem CID 102228684) has the molecular formula C27H27N3O6S and a molecular weight of 521.60 g/mol.

Molecular Properties

Compound NameCID 102228684
PubChem CID102228684
Molecular FormulaC27H27N3O6S
Molecular Weight521.60 g/mol
Exact Mass521.16
IUPAC Name—
SMILESCOC(=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)c1ccccc12
InChIInChI=1S/C27H27N3O6S/c1-14-11-12-18-16(13-14)26(22(32)30(18)24(34)36-25(2,3)4)19(20(31)35-6)27(28-21(26)37)15-9-7-8-10-17(15)29(5)23(27)33/h7-13,19H,1-6H3,(H,28,37)/t19-,26-,27-/m0/s1
InChIKeyWGHDJSYXXODCPE-DOYMOWJKSA-N
XLogP3.11
TPSA105.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.60
LogP ≤ 53.11
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

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methyl 1',6-dimethyl-2'-oxospiro[1,3-dihydroindole-2,3'-indole]-3-carboxylate
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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
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1-O',2-O-ditert-butyl 1-O,1-O'-dimethyl 2'-oxospiro[cyclopropane-3,3'-indole]-1,1,1',2-tetracarboxylate
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tert-butyl N-[1,5-dimethyl-3-(2-methylphenyl)-2-oxoindol-3-yl]carbamate
CID 134849816
methyl 1',7-dimethyl-2'-oxospiro[1,3-dihydroindole-2,3'-indole]-3-carboxylate
CID 102101960
tert-butyl (3S)-5-methyl-2-oxo-3-phenyl-3-(trifluoromethylsulfanyl)indole-1-carboxylate
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tert-butyl (3S)-5-methyl-2-oxo-3-phenyl-3-phenylsulfanylindole-1-carboxylate
CID 132530946
methyl 1'-methyl-2'-oxospiro[1,3-dihydroindole-2,3'-indole]-3-carboxylate
CID 102101964
tert-butyl 3-[(3S)-1-(3-methylphenyl)-2,5-dioxopyrrolidin-3-yl]-2-oxo-3-phenylindole-1-carboxylate
CID 139259437

Frequently Asked Questions

What is the IUPAC name of CID 102228684?
The IUPAC name of CID 102228684 (CID 102228684) is not available.
What is the SMILES notation for CID 102228684?
The canonical SMILES for CID 102228684 is COC(=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)c1ccccc12.
What is the InChIKey of CID 102228684?
The InChIKey is WGHDJSYXXODCPE-DOYMOWJKSA-N. The full InChI is InChI=1S/C27H27N3O6S/c1-14-11-12-18-16(13-14)26(22(32)30(18)24(34)36-25(2,3)4)19(20(31)35-6)27(28-21(26)37)15-9-7-8-10-17(15)29(5)23(27)33/h7-13,19H,1-6H3,(H,28,37)/t19-,26-,27-/m0/s1.
What are the key properties of CID 102228684?
CID 102228684 has a molecular weight of 521.60 g/mol, XLogP of 3.11, 1 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 102228684 is sourced from PubChem (CID 102228684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).