methyl (2'S,3S,3'R,6'S)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(3-methylbut-2-enyl)-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'-carboxylate

C33H29Cl2FN4O3 — CID 129028674

IUPACmethyl (2'S,3S,3'R,6'S)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(3-methylbut-2-enyl)-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'-carboxylate
SMILESCOC(=O)c1ccc2c(c1)nc1n2CC[C@H]2[C@@H]1[C@H](c1cccc(Cl)c1F)[C@]1(C(=O)Nc3cc(Cl)ccc31)N2CC=C(C)C
InChIInChI=1S/C33H29Cl2FN4O3/c1-17(2)11-14-40-26-12-13-39-25-10-7-18(31(41)43-3)15-24(25)37-30(39)27(26)28(20-5-4-6-22(35)29(20)36)33(40)21-9-8-19(34)16-23(21)38-32(33)42/h4-11,15-16,26-28H,12-14H2,1-3H3,(H,38,42)/t26-,27+,28-,33+/m0/s1
InChIKeyJVNYGJHSCDCMJH-UUZIFAJNSA-N
MW619.52 g/mol
LogP7.04
Rot. Bonds4

About methyl (2'S,3S,3'R,6'S)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(3-methylbut-2-enyl)-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'-carboxylate

methyl (2'S,3S,3'R,6'S)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(3-methylbut-2-enyl)-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'-carboxylate (PubChem CID 129028674) has the molecular formula C33H29Cl2FN4O3 and a molecular weight of 619.52 g/mol. Its IUPAC name is methyl (2'S,3S,3'R,6'S)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(3-methylbut-2-enyl)-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'-carboxylate.

Molecular Properties

Compound Namemethyl (2'S,3S,3'R,6'S)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(3-methylbut-2-enyl)-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'-carboxylate
PubChem CID129028674
Molecular FormulaC33H29Cl2FN4O3
Molecular Weight619.52 g/mol
Exact Mass618.16
IUPAC Namemethyl (2'S,3S,3'R,6'S)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(3-methylbut-2-enyl)-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'-carboxylate
SMILESCOC(=O)c1ccc2c(c1)nc1n2CC[C@H]2[C@@H]1[C@H](c1cccc(Cl)c1F)[C@]1(C(=O)Nc3cc(Cl)ccc31)N2CC=C(C)C
InChIInChI=1S/C33H29Cl2FN4O3/c1-17(2)11-14-40-26-12-13-39-25-10-7-18(31(41)43-3)15-24(25)37-30(39)27(26)28(20-5-4-6-22(35)29(20)36)33(40)21-9-8-19(34)16-23(21)38-32(33)42/h4-11,15-16,26-28H,12-14H2,1-3H3,(H,38,42)/t26-,27+,28-,33+/m0/s1
InChIKeyJVNYGJHSCDCMJH-UUZIFAJNSA-N
XLogP7.04
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500619.52
LogP ≤ 57.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl (2'S,3S,3'R,6'S)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(3-methylbut-2-enyl)-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'-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (2'S,3S,3'R,6'S)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(3-methylbut-2-enyl)-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'-carboxylate?
The IUPAC name of methyl (2'S,3S,3'R,6'S)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(3-methylbut-2-enyl)-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'-carboxylate (CID 129028674) is methyl (2'S,3S,3'R,6'S)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(3-methylbut-2-enyl)-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'-carboxylate.
What is the SMILES notation for methyl (2'S,3S,3'R,6'S)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(3-methylbut-2-enyl)-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'-carboxylate?
The canonical SMILES for methyl (2'S,3S,3'R,6'S)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(3-methylbut-2-enyl)-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'-carboxylate is COC(=O)c1ccc2c(c1)nc1n2CC[C@H]2[C@@H]1[C@H](c1cccc(Cl)c1F)[C@]1(C(=O)Nc3cc(Cl)ccc31)N2CC=C(C)C.
What is the InChIKey of methyl (2'S,3S,3'R,6'S)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(3-methylbut-2-enyl)-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'-carboxylate?
The InChIKey is JVNYGJHSCDCMJH-UUZIFAJNSA-N. The full InChI is InChI=1S/C33H29Cl2FN4O3/c1-17(2)11-14-40-26-12-13-39-25-10-7-18(31(41)43-3)15-24(25)37-30(39)27(26)28(20-5-4-6-22(35)29(20)36)33(40)21-9-8-19(34)16-23(21)38-32(33)42/h4-11,15-16,26-28H,12-14H2,1-3H3,(H,38,42)/t26-,27+,28-,33+/m0/s1.
What are the key properties of methyl (2'S,3S,3'R,6'S)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(3-methylbut-2-enyl)-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'-carboxylate?
methyl (2'S,3S,3'R,6'S)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(3-methylbut-2-enyl)-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'-carboxylate has a molecular weight of 619.52 g/mol, XLogP of 7.04, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2'S,3S,3'R,6'S)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(3-methylbut-2-enyl)-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'-carboxylate is sourced from PubChem (CID 129028674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).