(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

C33H29Cl2FN4O4 — CID 130376465

IUPAC(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
SMILESC[C@H]1CC(N2[C@H]3COc4c5ccc(C(=O)O)cc5nn4[C@H]3[C@H](c3cccc(Cl)c3F)[C@]23C(=O)Nc2cc(Cl)ccc23)C[C@@H]1C
InChIInChI=1S/C33H29Cl2FN4O4/c1-15-10-19(11-16(15)2)39-26-14-44-30-20-8-6-17(31(41)42)12-24(20)38-40(30)29(26)27(21-4-3-5-23(35)28(21)36)33(39)22-9-7-18(34)13-25(22)37-32(33)43/h3-9,12-13,15-16,19,26-27,29H,10-11,14H2,1-2H3,(H,37,43)(H,41,42)/t15-,16-,26-,27-,29+,33+/m0/s1
InChIKeyKPYXMBNMDIMBLZ-LTBSGKJHSA-N
MW635.52 g/mol
LogP6.86
Rot. Bonds3

About (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

(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 (PubChem CID 130376465) has the molecular formula C33H29Cl2FN4O4 and a molecular weight of 635.52 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID130376465
Molecular FormulaC33H29Cl2FN4O4
Molecular Weight635.52 g/mol
Exact Mass634.15
IUPAC Name(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
SMILESC[C@H]1CC(N2[C@H]3COc4c5ccc(C(=O)O)cc5nn4[C@H]3[C@H](c3cccc(Cl)c3F)[C@]23C(=O)Nc2cc(Cl)ccc23)C[C@@H]1C
InChIInChI=1S/C33H29Cl2FN4O4/c1-15-10-19(11-16(15)2)39-26-14-44-30-20-8-6-17(31(41)42)12-24(20)38-40(30)29(26)27(21-4-3-5-23(35)28(21)36)33(39)22-9-7-18(34)13-25(22)37-32(33)43/h3-9,12-13,15-16,19,26-27,29H,10-11,14H2,1-2H3,(H,37,43)(H,41,42)/t15-,16-,26-,27-,29+,33+/m0/s1
InChIKeyKPYXMBNMDIMBLZ-LTBSGKJHSA-N
XLogP6.86
TPSA96.69 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500635.52
LogP ≤ 56.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (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 with MolForge

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Related Compounds

(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
(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
(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
(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)-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
(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
(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
(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
(3S,3'R,4'R,7'R)-6-chloro-4'-(3-chloro-2-fluorophenyl)-6'-[(3-ethoxyphenyl)methyl]-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 138708434
(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'-[(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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[C@H]1CC(N2[C@H]3COc4c5ccc(C(=O)O)cc5nn4[C@H]3[C@H](c3cccc(Cl)c3F)[C@]23C(=O)Nc2cc(Cl)ccc23)C[C@@H]1C.
What is the InChIKey of (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?
The InChIKey is KPYXMBNMDIMBLZ-LTBSGKJHSA-N. The full InChI is InChI=1S/C33H29Cl2FN4O4/c1-15-10-19(11-16(15)2)39-26-14-44-30-20-8-6-17(31(41)42)12-24(20)38-40(30)29(26)27(21-4-3-5-23(35)28(21)36)33(39)22-9-7-18(34)13-25(22)37-32(33)43/h3-9,12-13,15-16,19,26-27,29H,10-11,14H2,1-2H3,(H,37,43)(H,41,42)/t15-,16-,26-,27-,29+,33+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 635.52 g/mol, XLogP of 6.86, 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'-[(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 is sourced from PubChem (CID 130376465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).