CID 102459968

C51H46F2N4O10 — CID 102459968

IUPAC—
SMILESCCOC(=O)C1C(C(=O)OC)=C(C(=O)OC)N2C(=C3C(N(C)C)=CC2C2(C(=O)N(Cc4ccccc4)c4ccc(F)cc42)C3C(=O)OCC)C12C(=O)N(Cc1ccccc1)c1ccc(F)cc12
InChIInChI=1S/C51H46F2N4O10/c1-7-66-45(59)40-38-36(54(3)4)25-37(50(40)32-23-30(52)19-21-34(32)55(48(50)62)26-28-15-11-9-12-16-28)57-42(47(61)65-6)39(44(58)64-5)41(46(60)67-8-2)51(43(38)57)33-24-31(53)20-22-35(33)56(49(51)63)27-29-17-13-10-14-18-29/h9-25,37,40-41H,7-8,26-27H2,1-6H3
InChIKeyVETOEPHCTCKVSI-UHFFFAOYSA-N
MW912.94 g/mol
LogP5.60
Rot. Bonds11

About CID 102459968

CID 102459968 (PubChem CID 102459968) has the molecular formula C51H46F2N4O10 and a molecular weight of 912.94 g/mol.

Molecular Properties

Compound NameCID 102459968
PubChem CID102459968
Molecular FormulaC51H46F2N4O10
Molecular Weight912.94 g/mol
Exact Mass912.32
IUPAC Name—
SMILESCCOC(=O)C1C(C(=O)OC)=C(C(=O)OC)N2C(=C3C(N(C)C)=CC2C2(C(=O)N(Cc4ccccc4)c4ccc(F)cc42)C3C(=O)OCC)C12C(=O)N(Cc1ccccc1)c1ccc(F)cc12
InChIInChI=1S/C51H46F2N4O10/c1-7-66-45(59)40-38-36(54(3)4)25-37(50(40)32-23-30(52)19-21-34(32)55(48(50)62)26-28-15-11-9-12-16-28)57-42(47(61)65-6)39(44(58)64-5)41(46(60)67-8-2)51(43(38)57)33-24-31(53)20-22-35(33)56(49(51)63)27-29-17-13-10-14-18-29/h9-25,37,40-41H,7-8,26-27H2,1-6H3
InChIKeyVETOEPHCTCKVSI-UHFFFAOYSA-N
XLogP5.60
TPSA152.30 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms67
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500912.94
LogP ≤ 55.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Related Compounds

3-O-ethyl 1-O,2-O-dimethyl (3R,4R)-1'-benzyl-2'-oxospiro[3,4a-dihydrobenzo[f]quinolizine-4,3'-indole]-1,2,3-tricarboxylate
CID 102219896
dimethyl (1S,11bS)-2-benzoyl-1'-butyl-5'-fluoro-2'-oxospiro[2,11b-dihydrobenzo[a]quinolizine-1,3'-indole]-3,4-dicarboxylate
CID 139227661
2-O'-ethyl 3-O'-methyl (2'S,3R,3'S,5'S)-1-benzyl-2-oxo-1'-phenyl-5'-thiophen-2-ylspiro[indole-3,4'-pyrrolidine]-2',3'-dicarboxylate
CID 6710260
1-benzyl-5-fluoro-3,3-bis(prop-2-ynyl)indol-2-one
CID 102098870
1,3-dibenzyl-3-(2-methoxyphenyl)indol-2-one
CID 101480098
CID 102201268
CID 102201268
1-benzyl-3-hydroxy-3-[2-(2-methoxyphenyl)-2-oxoethyl]indol-2-one
CID 3150812
diethyl 4-[(E)-2-(1-benzyl-3-hydroxy-5-methyl-2-oxoindol-3-yl)ethenyl]cyclohexene-1,4-dicarboxylate
CID 177395321
1-O,1-O'-dibenzyl 2-O-ethyl (2S,3R,4R)-1'-benzyl-7'-fluoro-4-(2-methoxy-2-oxoethyl)-2'-oxospiro[cyclopentane-3,3'-indole]-1,1,2-tricarboxylate
CID 132584805
ethyl 3-(1-benzyl-3-methyl-2-oxoindol-3-yl)propanoate
CID 122370886
(3S)-1-[(4-fluorophenyl)methyl]-3-hydroxy-3-[2-oxo-2-(3,4,5-trimethoxyphenyl)ethyl]indol-2-one
CID 40823341
3-O-ethyl 1-O,2-O-dimethyl (Z,3E)-3-(1-benzyl-5-fluoro-2-oxoindol-3-ylidene)prop-1-ene-1,2,3-tricarboxylate
CID 177491330

Frequently Asked Questions

What is the IUPAC name of CID 102459968?
The IUPAC name of CID 102459968 (CID 102459968) is not available.
What is the SMILES notation for CID 102459968?
The canonical SMILES for CID 102459968 is CCOC(=O)C1C(C(=O)OC)=C(C(=O)OC)N2C(=C3C(N(C)C)=CC2C2(C(=O)N(Cc4ccccc4)c4ccc(F)cc42)C3C(=O)OCC)C12C(=O)N(Cc1ccccc1)c1ccc(F)cc12.
What is the InChIKey of CID 102459968?
The InChIKey is VETOEPHCTCKVSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H46F2N4O10/c1-7-66-45(59)40-38-36(54(3)4)25-37(50(40)32-23-30(52)19-21-34(32)55(48(50)62)26-28-15-11-9-12-16-28)57-42(47(61)65-6)39(44(58)64-5)41(46(60)67-8-2)51(43(38)57)33-24-31(53)20-22-35(33)56(49(51)63)27-29-17-13-10-14-18-29/h9-25,37,40-41H,7-8,26-27H2,1-6H3.
What are the key properties of CID 102459968?
CID 102459968 has a molecular weight of 912.94 g/mol, XLogP of 5.60, 11 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for CID 102459968 is sourced from PubChem (CID 102459968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).