(2'S,3S,3'S,6'R)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-cyclohexyl-2-oxospiro[1H-indole-3,4'-8-oxa-1,5,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-9,11,13,15-tetraene]-13'-carboxylic acid

C32H27Cl2FN4O4 — CID 130376463

IUPAC(2'S,3S,3'S,6'R)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-cyclohexyl-2-oxospiro[1H-indole-3,4'-8-oxa-1,5,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-9,11,13,15-tetraene]-13'-carboxylic acid
SMILESO=C(O)c1ccc2c3n(nc2c1)[C@@H]1[C@H](CO3)N(C2CCCCC2)[C@@]2(C(=O)Nc3cc(Cl)ccc32)[C@H]1c1cccc(Cl)c1F
InChIInChI=1S/C32H27Cl2FN4O4/c33-17-10-12-21-24(14-17)36-31(42)32(21)26(20-7-4-8-22(34)27(20)35)28-25(38(32)18-5-2-1-3-6-18)15-43-29-19-11-9-16(30(40)41)13-23(19)37-39(28)29/h4,7-14,18,25-26,28H,1-3,5-6,15H2,(H,36,42)(H,40,41)/t25-,26-,28+,32+/m0/s1
InChIKeyWYGAHHDMOLTFMI-CKHSQSCFSA-N
MW621.50 g/mol
LogP6.76
Rot. Bonds3

About (2'S,3S,3'S,6'R)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-cyclohexyl-2-oxospiro[1H-indole-3,4'-8-oxa-1,5,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-9,11,13,15-tetraene]-13'-carboxylic acid

(2'S,3S,3'S,6'R)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-cyclohexyl-2-oxospiro[1H-indole-3,4'-8-oxa-1,5,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-9,11,13,15-tetraene]-13'-carboxylic acid (PubChem CID 130376463) has the molecular formula C32H27Cl2FN4O4 and a molecular weight of 621.50 g/mol. Its IUPAC name is (2'S,3S,3'S,6'R)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-cyclohexyl-2-oxospiro[1H-indole-3,4'-8-oxa-1,5,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-9,11,13,15-tetraene]-13'-carboxylic acid.

Molecular Properties

Compound Name(2'S,3S,3'S,6'R)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-cyclohexyl-2-oxospiro[1H-indole-3,4'-8-oxa-1,5,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-9,11,13,15-tetraene]-13'-carboxylic acid
PubChem CID130376463
Molecular FormulaC32H27Cl2FN4O4
Molecular Weight621.50 g/mol
Exact Mass620.14
IUPAC Name(2'S,3S,3'S,6'R)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-cyclohexyl-2-oxospiro[1H-indole-3,4'-8-oxa-1,5,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-9,11,13,15-tetraene]-13'-carboxylic acid
SMILESO=C(O)c1ccc2c3n(nc2c1)[C@@H]1[C@H](CO3)N(C2CCCCC2)[C@@]2(C(=O)Nc3cc(Cl)ccc32)[C@H]1c1cccc(Cl)c1F
InChIInChI=1S/C32H27Cl2FN4O4/c33-17-10-12-21-24(14-17)36-31(42)32(21)26(20-7-4-8-22(34)27(20)35)28-25(38(32)18-5-2-1-3-6-18)15-43-29-19-11-9-16(30(40)41)13-23(19)37-39(28)29/h4,7-14,18,25-26,28H,1-3,5-6,15H2,(H,36,42)(H,40,41)/t25-,26-,28+,32+/m0/s1
InChIKeyWYGAHHDMOLTFMI-CKHSQSCFSA-N
XLogP6.76
TPSA96.69 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.50
LogP ≤ 56.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (2'S,3S,3'S,6'R)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-cyclohexyl-2-oxospiro[1H-indole-3,4'-8-oxa-1,5,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-9,11,13,15-tetraene]-13'-carboxylic acid with MolForge

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Related Compounds

(2'S,3S,3'S,6'R)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-[(3S,4S)-3,4-dimethylcyclopentyl]-2-oxospiro[1H-indole-3,4'-8-oxa-1,5,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-9,11,13,15-tetraene]-13'-carboxylic acid
CID 130376465
(3S,3'R,4'R,7'R)-6-chloro-4'-(3-chloro-2-fluorophenyl)-6'-cyclopentyl-2-oxospiro[1H-indole-3,5'-9-oxa-1,6,17-triazatetracyclo[8.7.0.03,7.011,16]heptadeca-10,12,14,16-tetraene]-14'-carboxylic acid
CID 138708442
(2'S,3S,3'S,6'S)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(cyclopropylmethyl)-2-oxospiro[1H-indole-3,4'-9-oxa-1,5,17-triazatetracyclo[8.7.0.02,6.011,16]heptadeca-10,12,14,16-tetraene]-13'-carboxylic acid
CID 130376480
(2S,3S,4S,6S)-6'-chloro-3-(3-chloro-2-fluorophenyl)-5-(cyclopropylmethyl)-2'-oxospiro[1,5,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-9,11,13,15-tetraene-4,3'-1H-indole]-13-carboxylic acid
CID 129028946
(3S,10'S,11'S,14'S)-6-chloro-11'-(3-chloro-2-fluorophenyl)-13'-(cyclopropylmethyl)-2-oxospiro[1H-indole-3,12'-8,9,13-triazatetracyclo[7.6.0.02,7.010,14]pentadeca-1,3,5,7-tetraene]-5'-carboxylic acid
CID 129264131
(2'R,3R,3'R,6'S)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(cyclopropylmethyl)-13'-methylsulfonylspiro[1H-indole-3,4'-8-oxa-1,5,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-9,11,13,15-tetraene]-2-one
CID 130376438
(3S,11'S,14'S)-6-chloro-11'-(3-chloro-2-fluorophenyl)-2-oxo-13'-propylspiro[1H-indole-3,12'-8,9,13-triazatetracyclo[7.6.0.02,7.010,14]pentadeca-1,3,5,7-tetraene]-5'-carboxylic acid
CID 129264242
(3S,10'S,11'S,14'S)-6-chloro-11'-(3-chloro-2-fluorophenyl)-2-oxo-13'-propylspiro[1H-indole-3,12'-8,9,13-triazatetracyclo[7.6.0.02,7.010,14]pentadeca-1,3,5,7-tetraene]-5'-carboxylic acid;methane
CID 157285104
(2'S,3S,3'S,6'R)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(cyclopropylmethyl)-11'-methyl-2-oxospiro[1H-indole-3,4'-8-oxa-1,5,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-9,11,13,15-tetraene]-12'-carboxylic acid
CID 130376494
(3S,10'S,11'S,14'S)-6-chloro-11'-(3-chloro-2-fluorophenyl)-13'-ethyl-5'-(piperidine-1-carbonyl)spiro[1H-indole-3,12'-8,9,13-triazatetracyclo[7.6.0.02,7.010,14]pentadeca-1,3,5,7-tetraene]-2-one
CID 129264150
(2'S,3S,3'S,6'R)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(cyclopropylmethyl)-2-oxospiro[1H-indole-3,4'-8-oxa-1,5,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-9,11,13,15-tetraene]-13'-carboxylic acid;methane;methyl 4-[[[(2'R,3S,3'S,4'S)-6-chloro-4'-(3-chloro-2-fluorophenyl)-1'-(cyclopropylmethyl)-2'-(hydroxymethyl)-2-oxospiro[1H-indole-3,5'-pyrrolidine]-3'-yl]amino]methyl]-3-nitrobenzoate;iodide
CID 159506264
(2'S,3S,3'S,6'R)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(cyclopropylmethyl)-11'-methyl-2-oxospiro[1H-indole-3,4'-8-oxa-1,5,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-9,11,13,15-tetraene]-12'-carboxylic acid;(2'S,3S,3'S,6'R)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(cyclopropylmethyl)-2-oxospiro[1H-indole-3,4'-8-oxa-1,5,14,16-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-9,11,13,15-tetraene]-12'-carboxylic acid;(2'S,3S,3'S,6'R)-6-chloro-3'-(2-chloro-3-fluoro-4-pyridinyl)-5'-(cyclopropylmethyl)-2-oxospiro[1H-indole-3,4'-8-oxa-1,5,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-9,11,13,15-tetraene]-13'-carboxamide
CID 158872309

Frequently Asked Questions

What is the IUPAC name of (2'S,3S,3'S,6'R)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-cyclohexyl-2-oxospiro[1H-indole-3,4'-8-oxa-1,5,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-9,11,13,15-tetraene]-13'-carboxylic acid?
The IUPAC name of (2'S,3S,3'S,6'R)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-cyclohexyl-2-oxospiro[1H-indole-3,4'-8-oxa-1,5,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-9,11,13,15-tetraene]-13'-carboxylic acid (CID 130376463) is (2'S,3S,3'S,6'R)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-cyclohexyl-2-oxospiro[1H-indole-3,4'-8-oxa-1,5,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-9,11,13,15-tetraene]-13'-carboxylic acid.
What is the SMILES notation for (2'S,3S,3'S,6'R)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-cyclohexyl-2-oxospiro[1H-indole-3,4'-8-oxa-1,5,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-9,11,13,15-tetraene]-13'-carboxylic acid?
The canonical SMILES for (2'S,3S,3'S,6'R)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-cyclohexyl-2-oxospiro[1H-indole-3,4'-8-oxa-1,5,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-9,11,13,15-tetraene]-13'-carboxylic acid is O=C(O)c1ccc2c3n(nc2c1)[C@@H]1[C@H](CO3)N(C2CCCCC2)[C@@]2(C(=O)Nc3cc(Cl)ccc32)[C@H]1c1cccc(Cl)c1F.
What is the InChIKey of (2'S,3S,3'S,6'R)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-cyclohexyl-2-oxospiro[1H-indole-3,4'-8-oxa-1,5,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-9,11,13,15-tetraene]-13'-carboxylic acid?
The InChIKey is WYGAHHDMOLTFMI-CKHSQSCFSA-N. The full InChI is InChI=1S/C32H27Cl2FN4O4/c33-17-10-12-21-24(14-17)36-31(42)32(21)26(20-7-4-8-22(34)27(20)35)28-25(38(32)18-5-2-1-3-6-18)15-43-29-19-11-9-16(30(40)41)13-23(19)37-39(28)29/h4,7-14,18,25-26,28H,1-3,5-6,15H2,(H,36,42)(H,40,41)/t25-,26-,28+,32+/m0/s1.
What are the key properties of (2'S,3S,3'S,6'R)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-cyclohexyl-2-oxospiro[1H-indole-3,4'-8-oxa-1,5,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-9,11,13,15-tetraene]-13'-carboxylic acid?
(2'S,3S,3'S,6'R)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-cyclohexyl-2-oxospiro[1H-indole-3,4'-8-oxa-1,5,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-9,11,13,15-tetraene]-13'-carboxylic acid has a molecular weight of 621.50 g/mol, XLogP of 6.76, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2'S,3S,3'S,6'R)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-cyclohexyl-2-oxospiro[1H-indole-3,4'-8-oxa-1,5,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-9,11,13,15-tetraene]-13'-carboxylic acid is sourced from PubChem (CID 130376463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).