(2'S,3S,3'R,6'S)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-[2-[(2-methylpropan-2-yl)oxy]ethyl]-2-oxospiro[1H-indole-3,4'-5,9,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(16),10(15),11,13-tetraene]-13'-carboxylic acid

C33H31Cl2FN4O4 — CID 129028667

IUPAC(2'S,3S,3'R,6'S)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-[2-[(2-methylpropan-2-yl)oxy]ethyl]-2-oxospiro[1H-indole-3,4'-5,9,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(16),10(15),11,13-tetraene]-13'-carboxylic acid
SMILESCC(C)(C)OCCN1[C@H]2CCn3c(nc4cc(C(=O)O)ccc43)[C@H]2[C@H](c2cccc(Cl)c2F)[C@]12C(=O)Nc1cc(Cl)ccc12
InChIInChI=1S/C33H31Cl2FN4O4/c1-32(2,3)44-14-13-40-25-11-12-39-24-10-7-17(30(41)42)15-23(24)37-29(39)26(25)27(19-5-4-6-21(35)28(19)36)33(40)20-9-8-18(34)16-22(20)38-31(33)43/h4-10,15-16,25-27H,11-14H2,1-3H3,(H,38,43)(H,41,42)/t25-,26+,27-,33+/m0/s1
InChIKeyKZDNSLZBBRMVPG-LIHQSLCGSA-N
MW637.54 g/mol
LogP6.80
Rot. Bonds5

About (2'S,3S,3'R,6'S)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-[2-[(2-methylpropan-2-yl)oxy]ethyl]-2-oxospiro[1H-indole-3,4'-5,9,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(16),10(15),11,13-tetraene]-13'-carboxylic acid

(2'S,3S,3'R,6'S)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-[2-[(2-methylpropan-2-yl)oxy]ethyl]-2-oxospiro[1H-indole-3,4'-5,9,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(16),10(15),11,13-tetraene]-13'-carboxylic acid (PubChem CID 129028667) has the molecular formula C33H31Cl2FN4O4 and a molecular weight of 637.54 g/mol. Its IUPAC name is (2'S,3S,3'R,6'S)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-[2-[(2-methylpropan-2-yl)oxy]ethyl]-2-oxospiro[1H-indole-3,4'-5,9,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(16),10(15),11,13-tetraene]-13'-carboxylic acid.

Molecular Properties

Compound Name(2'S,3S,3'R,6'S)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-[2-[(2-methylpropan-2-yl)oxy]ethyl]-2-oxospiro[1H-indole-3,4'-5,9,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(16),10(15),11,13-tetraene]-13'-carboxylic acid
PubChem CID129028667
Molecular FormulaC33H31Cl2FN4O4
Molecular Weight637.54 g/mol
Exact Mass636.17
IUPAC Name(2'S,3S,3'R,6'S)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-[2-[(2-methylpropan-2-yl)oxy]ethyl]-2-oxospiro[1H-indole-3,4'-5,9,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(16),10(15),11,13-tetraene]-13'-carboxylic acid
SMILESCC(C)(C)OCCN1[C@H]2CCn3c(nc4cc(C(=O)O)ccc43)[C@H]2[C@H](c2cccc(Cl)c2F)[C@]12C(=O)Nc1cc(Cl)ccc12
InChIInChI=1S/C33H31Cl2FN4O4/c1-32(2,3)44-14-13-40-25-11-12-39-24-10-7-17(30(41)42)15-23(24)37-29(39)26(25)27(19-5-4-6-21(35)28(19)36)33(40)20-9-8-18(34)16-22(20)38-31(33)43/h4-10,15-16,25-27H,11-14H2,1-3H3,(H,38,43)(H,41,42)/t25-,26+,27-,33+/m0/s1
InChIKeyKZDNSLZBBRMVPG-LIHQSLCGSA-N
XLogP6.80
TPSA96.69 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500637.54
LogP ≤ 56.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (2'S,3S,3'R,6'S)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-[2-[(2-methylpropan-2-yl)oxy]ethyl]-2-oxospiro[1H-indole-3,4'-5,9,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(16),10(15),11,13-tetraene]-13'-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2'S,3S,3'R,6'S)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-[2-[(2-methylpropan-2-yl)oxy]ethyl]-2-oxospiro[1H-indole-3,4'-5,9,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(16),10(15),11,13-tetraene]-13'-carboxylic acid?
The IUPAC name of (2'S,3S,3'R,6'S)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-[2-[(2-methylpropan-2-yl)oxy]ethyl]-2-oxospiro[1H-indole-3,4'-5,9,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(16),10(15),11,13-tetraene]-13'-carboxylic acid (CID 129028667) is (2'S,3S,3'R,6'S)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-[2-[(2-methylpropan-2-yl)oxy]ethyl]-2-oxospiro[1H-indole-3,4'-5,9,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(16),10(15),11,13-tetraene]-13'-carboxylic acid.
What is the SMILES notation for (2'S,3S,3'R,6'S)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-[2-[(2-methylpropan-2-yl)oxy]ethyl]-2-oxospiro[1H-indole-3,4'-5,9,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(16),10(15),11,13-tetraene]-13'-carboxylic acid?
The canonical SMILES for (2'S,3S,3'R,6'S)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-[2-[(2-methylpropan-2-yl)oxy]ethyl]-2-oxospiro[1H-indole-3,4'-5,9,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(16),10(15),11,13-tetraene]-13'-carboxylic acid is CC(C)(C)OCCN1[C@H]2CCn3c(nc4cc(C(=O)O)ccc43)[C@H]2[C@H](c2cccc(Cl)c2F)[C@]12C(=O)Nc1cc(Cl)ccc12.
What is the InChIKey of (2'S,3S,3'R,6'S)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-[2-[(2-methylpropan-2-yl)oxy]ethyl]-2-oxospiro[1H-indole-3,4'-5,9,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(16),10(15),11,13-tetraene]-13'-carboxylic acid?
The InChIKey is KZDNSLZBBRMVPG-LIHQSLCGSA-N. The full InChI is InChI=1S/C33H31Cl2FN4O4/c1-32(2,3)44-14-13-40-25-11-12-39-24-10-7-17(30(41)42)15-23(24)37-29(39)26(25)27(19-5-4-6-21(35)28(19)36)33(40)20-9-8-18(34)16-22(20)38-31(33)43/h4-10,15-16,25-27H,11-14H2,1-3H3,(H,38,43)(H,41,42)/t25-,26+,27-,33+/m0/s1.
What are the key properties of (2'S,3S,3'R,6'S)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-[2-[(2-methylpropan-2-yl)oxy]ethyl]-2-oxospiro[1H-indole-3,4'-5,9,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(16),10(15),11,13-tetraene]-13'-carboxylic acid?
(2'S,3S,3'R,6'S)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-[2-[(2-methylpropan-2-yl)oxy]ethyl]-2-oxospiro[1H-indole-3,4'-5,9,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(16),10(15),11,13-tetraene]-13'-carboxylic acid has a molecular weight of 637.54 g/mol, XLogP of 6.80, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2'S,3S,3'R,6'S)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-[2-[(2-methylpropan-2-yl)oxy]ethyl]-2-oxospiro[1H-indole-3,4'-5,9,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(16),10(15),11,13-tetraene]-13'-carboxylic acid is sourced from PubChem (CID 129028667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).