CID 159174730

C56H59BCl4F2N4NaO11 — CID 159174730

IUPAC—
SMILESCC(=O)OOC(C)=O.CC(C)C=O.CC(C)CN1[C@H]2CCCC(=O)[C@H]2[C@H](c2cccc(Cl)c2F)[C@]12C(=O)Nc1cc(Cl)ccc12.O=C1CCC[C@@H]2N[C@@]3(C(=O)Nc4cc(Cl)ccc43)[C@@H](c3cccc(Cl)c3F)[C@H]12.[B-]OC(C)=O.[Na+]
InChIInChI=1S/C25H25Cl2FN2O2.C21H17Cl2FN2O2.C4H6O4.C4H8O.C2H3BO2.Na/c1-13(2)12-30-19-7-4-8-20(31)21(19)22(15-5-3-6-17(27)23(15)28)25(30)16-10-9-14(26)11-18(16)29-24(25)32;22-10-7-8-12-15(9-10)25-20(28)21(12)18(11-3-1-4-13(23)19(11)24)17-14(26-21)5-2-6-16(17)27;1-3(5)7-8-4(2)6;1-4(2)3-5;1-2(4)5-3;/h3,5-6,9-11,13,19,21-22H,4,7-8,12H2,1-2H3,(H,29,32);1,3-4,7-9,14,17-18,26H,2,5-6H2,(H,25,28);1-2H3;3-4H,1-2H3;1H3;/q;;;;-1;+1/t19-,21-,22-,25+;14-,17-,18-,21+;;;;/m00..../s1
InChIKeyNIGKAOVYFXZGQF-ZALRSJBQSA-N
MW1177.71 g/mol
LogP7.68
Rot. Bonds5

About CID 159174730

CID 159174730 (PubChem CID 159174730) has the molecular formula C56H59BCl4F2N4NaO11 and a molecular weight of 1177.71 g/mol.

Molecular Properties

Compound NameCID 159174730
PubChem CID159174730
Molecular FormulaC56H59BCl4F2N4NaO11
Molecular Weight1177.71 g/mol
Exact Mass1175.29
IUPAC Name—
SMILESCC(=O)OOC(C)=O.CC(C)C=O.CC(C)CN1[C@H]2CCCC(=O)[C@H]2[C@H](c2cccc(Cl)c2F)[C@]12C(=O)Nc1cc(Cl)ccc12.O=C1CCC[C@@H]2N[C@@]3(C(=O)Nc4cc(Cl)ccc43)[C@@H](c3cccc(Cl)c3F)[C@H]12.[B-]OC(C)=O.[Na+]
InChIInChI=1S/C25H25Cl2FN2O2.C21H17Cl2FN2O2.C4H6O4.C4H8O.C2H3BO2.Na/c1-13(2)12-30-19-7-4-8-20(31)21(19)22(15-5-3-6-17(27)23(15)28)25(30)16-10-9-14(26)11-18(16)29-24(25)32;22-10-7-8-12-15(9-10)25-20(28)21(12)18(11-3-1-4-13(23)19(11)24)17-14(26-21)5-2-6-16(17)27;1-3(5)7-8-4(2)6;1-4(2)3-5;1-2(4)5-3;/h3,5-6,9-11,13,19,21-22H,4,7-8,12H2,1-2H3,(H,29,32);1,3-4,7-9,14,17-18,26H,2,5-6H2,(H,25,28);1-2H3;3-4H,1-2H3;1H3;/q;;;;-1;+1/t19-,21-,22-,25+;14-,17-,18-,21+;;;;/m00..../s1
InChIKeyNIGKAOVYFXZGQF-ZALRSJBQSA-N
XLogP7.68
TPSA203.58 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds5
Heavy Atoms79
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001177.71
LogP ≤ 57.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

(3S,3'R,3'aS,7'aS)-6-chloro-3'-(3-chloro-2-fluorophenyl)-2,4'-dioxospiro[1H-indole-3,2'-3,3a,5,6,7,7a-hexahydroindole]-1'-carbaldehyde
CID 153063010
(3S,3'R,3'aS,7'aS)-3'-(3-chloro-2-fluorophenyl)-1'-(cyclopropylmethyl)-6-methylspiro[1H-indole-3,2'-3,3a,5,6,7,7a-hexahydroindole]-2,4'-dione
CID 147900086
CID 158798647
CID 158798647
(3S,3'R,3'aS,7'aS)-6-chloro-3'-(3-chloro-2-fluorophenyl)spiro[1H-indole-3,2'-3,3a,5,6,7,7a-hexahydro-1H-pyrrolo[3,2-c]pyridine]-2,4'-dione
CID 118639828
(3S,3'aS,6'S)-6-chloro-6'-(3-chloro-2-fluorophenyl)-1'-(2-methoxyacetyl)spiro[1H-indole-3,5'-2,3,3a,4,6,6a-hexahydropyrrolo[3,2-b]pyrrole]-2-one
CID 118439662
methyl (3S,10'S,11'S,14'S)-6-chloro-11'-(3-chloro-2-fluorophenyl)-13'-(2-methylpropyl)-2-oxospiro[1H-indole-3,12'-8,9,13-triazatetracyclo[7.6.0.02,7.010,14]pentadeca-1,3,5,7-tetraene]-5'-carboxylate
CID 129264113
(3S,3'aS,6'S,6'aS)-2'-(2-amino-4-hydroxyphenyl)-6-chloro-6'-(3-chloro-2-fluorophenyl)-4'-(2-methylpropyl)spiro[1H-indole-3,5'-3,3a,6,6a-tetrahydropyrrolo[3,2-b]pyrrole]-2-one
CID 163553967
methyl 4-[(3R,3'S,3'aR,6'aS)-6-chloro-3'-(3-chloro-2-fluorophenyl)-1'-(cyclobutylmethyl)-2,4'-dioxospiro[1H-indole-3,2'-3,3a,6,6a-tetrahydropyrrolo[3,4-b]pyrrole]-5'-yl]benzoate
CID 118636492
methyl 4-[(3S,3'aS,6'S)-6-chloro-6'-(3-chloro-2-fluorophenyl)-2-oxospiro[1H-indole-3,5'-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,2-b]pyrrole]-2'-yl]-3-aminobenzoate
CID 129028641
(3S,3'S,4'S,5'R)-4'-amino-6-chloro-3'-(3-chloro-2-fluorophenyl)-1'-(cyclopropylmethyl)-5'-[(1S)-1-hydroxyethyl]spiro[1H-indole-3,2'-pyrrolidine]-2-one
CID 130381341
methyl 4-[(3S,3'aS,6'S,6'aS)-6-chloro-6'-(3-chloro-2-fluorophenyl)-1'-hydroxy-2-oxospiro[1H-indole-3,5'-2,3,3a,4,6,6a-hexahydropyrrolo[3,2-b]pyrrole]-2'-yl]-3-aminobenzoate
CID 129028571
(3S,3'R,3'aS,6'aR)-6-chloro-3'-(3-chloro-2-fluorophenyl)-1'-[(3-ethoxyphenyl)methyl]spiro[1H-indole-3,2'-3a,5,6,6a-tetrahydro-3H-pyrrolo[2,3-c]pyrrole]-2,4'-dione
CID 118641415

Frequently Asked Questions

What is the IUPAC name of CID 159174730?
The IUPAC name of CID 159174730 (CID 159174730) is not available.
What is the SMILES notation for CID 159174730?
The canonical SMILES for CID 159174730 is CC(=O)OOC(C)=O.CC(C)C=O.CC(C)CN1[C@H]2CCCC(=O)[C@H]2[C@H](c2cccc(Cl)c2F)[C@]12C(=O)Nc1cc(Cl)ccc12.O=C1CCC[C@@H]2N[C@@]3(C(=O)Nc4cc(Cl)ccc43)[C@@H](c3cccc(Cl)c3F)[C@H]12.[B-]OC(C)=O.[Na+].
What is the InChIKey of CID 159174730?
The InChIKey is NIGKAOVYFXZGQF-ZALRSJBQSA-N. The full InChI is InChI=1S/C25H25Cl2FN2O2.C21H17Cl2FN2O2.C4H6O4.C4H8O.C2H3BO2.Na/c1-13(2)12-30-19-7-4-8-20(31)21(19)22(15-5-3-6-17(27)23(15)28)25(30)16-10-9-14(26)11-18(16)29-24(25)32;22-10-7-8-12-15(9-10)25-20(28)21(12)18(11-3-1-4-13(23)19(11)24)17-14(26-21)5-2-6-16(17)27;1-3(5)7-8-4(2)6;1-4(2)3-5;1-2(4)5-3;/h3,5-6,9-11,13,19,21-22H,4,7-8,12H2,1-2H3,(H,29,32);1,3-4,7-9,14,17-18,26H,2,5-6H2,(H,25,28);1-2H3;3-4H,1-2H3;1H3;/q;;;;-1;+1/t19-,21-,22-,25+;14-,17-,18-,21+;;;;/m00..../s1.
What are the key properties of CID 159174730?
CID 159174730 has a molecular weight of 1177.71 g/mol, XLogP of 7.68, 5 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159174730 is sourced from PubChem (CID 159174730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).