CID 102222907

C31H33BrN2O8 — CID 102222907

IUPAC—
SMILESCCOC(=O)C[C@@H]1C[C@]2(C(=O)Nc3ccccc32)[C@@H](C(=O)OCC)[C@@]12C(=O)N(C(=O)OC(C)(C)C)c1cc(Br)ccc12
InChIInChI=1S/C31H33BrN2O8/c1-6-40-23(35)14-17-16-30(19-10-8-9-11-21(19)33-26(30)37)24(25(36)41-7-2)31(17)20-13-12-18(32)15-22(20)34(27(31)38)28(39)42-29(3,4)5/h8-13,15,17,24H,6-7,14,16H2,1-5H3,(H,33,37)/t17-,24-,30-,31-/m1/s1
InChIKeyGAYJYRZNHBDTQS-MLBHNUEESA-N
MW641.51 g/mol
LogP5.01
Rot. Bonds5

About CID 102222907

CID 102222907 (PubChem CID 102222907) has the molecular formula C31H33BrN2O8 and a molecular weight of 641.51 g/mol.

Molecular Properties

Compound NameCID 102222907
PubChem CID102222907
Molecular FormulaC31H33BrN2O8
Molecular Weight641.51 g/mol
Exact Mass640.14
IUPAC Name—
SMILESCCOC(=O)C[C@@H]1C[C@]2(C(=O)Nc3ccccc32)[C@@H](C(=O)OCC)[C@@]12C(=O)N(C(=O)OC(C)(C)C)c1cc(Br)ccc12
InChIInChI=1S/C31H33BrN2O8/c1-6-40-23(35)14-17-16-30(19-10-8-9-11-21(19)33-26(30)37)24(25(36)41-7-2)31(17)20-13-12-18(32)15-22(20)34(27(31)38)28(39)42-29(3,4)5/h8-13,15,17,24H,6-7,14,16H2,1-5H3,(H,33,37)/t17-,24-,30-,31-/m1/s1
InChIKeyGAYJYRZNHBDTQS-MLBHNUEESA-N
XLogP5.01
TPSA128.31 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500641.51
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

1-O'-tert-butyl 1-O-ethyl (1R,2S,3S,6R)-3-(2-ethoxy-2-oxoethyl)-6-nitro-2'-oxospiro[cyclohexane-2,3'-indole]-1,1'-dicarboxylate
CID 122380076
tert-butyl 6-bromo-3,3-diethyl-2-oxoindole-1-carboxylate
CID 172600879
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
1-O'-tert-butyl 1-O-ethyl (1S,2S,3S)-2-(4-bromobenzoyl)-2',5-dioxospiro[cyclopentane-3,3'-indole]-1,1'-dicarboxylate
CID 139185573
1-O'-tert-butyl 1-O-ethyl (1S,2S,3S)-2-(4-bromobenzoyl)-2',5-dioxospiro[cyclopentane-3,3'-indole]-1,1'-dicarboxylate
CID 139185572
methyl 2-(5-bromo-2-oxospiro[1H-indole-3,2'-cyclopropane]-1'-yl)acetate
CID 15956437
1-O'-tert-butyl 7-O-ethyl (5S,6R,7R)-2',3-dioxo-5-phenylspiro[1,2,5,7-tetrahydropyrazolo[1,2-a]pyrazole-6,3'-indole]-1',7-dicarboxylate
CID 102431276
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
diethyl (1'S,2'S)-5-bromo-2-oxospiro[1H-indole-3,3'-cyclopropane]-1',2'-dicarboxylate
CID 122193082
ethane;ethyl 2-[3-(2-ethoxy-2-oxoethyl)-2-oxo-1H-indol-3-yl]acetate
CID 143412734
tert-butyl (3R)-6-bromo-2-oxo-3-phenyl-3-[(2R)-1,1,1-trifluoro-3-nitropropan-2-yl]indole-1-carboxylate
CID 102363906
1'-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxospiro[1H-indole-3,4'-pyrrolidine]-3'-carboxylic acid
CID 71305423

Frequently Asked Questions

What is the IUPAC name of CID 102222907?
The IUPAC name of CID 102222907 (CID 102222907) is not available.
What is the SMILES notation for CID 102222907?
The canonical SMILES for CID 102222907 is CCOC(=O)C[C@@H]1C[C@]2(C(=O)Nc3ccccc32)[C@@H](C(=O)OCC)[C@@]12C(=O)N(C(=O)OC(C)(C)C)c1cc(Br)ccc12.
What is the InChIKey of CID 102222907?
The InChIKey is GAYJYRZNHBDTQS-MLBHNUEESA-N. The full InChI is InChI=1S/C31H33BrN2O8/c1-6-40-23(35)14-17-16-30(19-10-8-9-11-21(19)33-26(30)37)24(25(36)41-7-2)31(17)20-13-12-18(32)15-22(20)34(27(31)38)28(39)42-29(3,4)5/h8-13,15,17,24H,6-7,14,16H2,1-5H3,(H,33,37)/t17-,24-,30-,31-/m1/s1.
What are the key properties of CID 102222907?
CID 102222907 has a molecular weight of 641.51 g/mol, XLogP of 5.01, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 102222907 is sourced from PubChem (CID 102222907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).