(3S,10'S,11'S,14'S)-6-chloro-11'-(3-chloro-2-fluorophenyl)-13'-[(3-ethoxyphenyl)methyl]-N,N,4'-trimethyl-2-oxospiro[1H-indole-3,12'-8,9,13-triazatetracyclo[7.6.0.02,7.010,14]pentadeca-1,3,5,7-tetraene]-5'-carboxamide

C38H34Cl2FN5O3 — CID 129264154

IUPAC(3S,10'S,11'S,14'S)-6-chloro-11'-(3-chloro-2-fluorophenyl)-13'-[(3-ethoxyphenyl)methyl]-N,N,4'-trimethyl-2-oxospiro[1H-indole-3,12'-8,9,13-triazatetracyclo[7.6.0.02,7.010,14]pentadeca-1,3,5,7-tetraene]-5'-carboxamide
SMILESCCOc1cccc(CN2[C@H]3Cc4c5cc(C)c(C(=O)N(C)C)cc5nn4[C@H]3[C@H](c3cccc(Cl)c3F)[C@]23C(=O)Nc2cc(Cl)ccc23)c1
InChIInChI=1S/C38H34Cl2FN5O3/c1-5-49-23-9-6-8-21(15-23)19-45-32-18-31-26-14-20(2)25(36(47)44(3)4)17-29(26)43-46(31)35(32)33(24-10-7-11-28(40)34(24)41)38(45)27-13-12-22(39)16-30(27)42-37(38)48/h6-17,32-33,35H,5,18-19H2,1-4H3,(H,42,48)/t32-,33-,35+,38+/m0/s1
InChIKeySZERUKUVLUHCAZ-GKECXJKSSA-N
MW698.63 g/mol
LogP7.50
Rot. Bonds6

About (3S,10'S,11'S,14'S)-6-chloro-11'-(3-chloro-2-fluorophenyl)-13'-[(3-ethoxyphenyl)methyl]-N,N,4'-trimethyl-2-oxospiro[1H-indole-3,12'-8,9,13-triazatetracyclo[7.6.0.02,7.010,14]pentadeca-1,3,5,7-tetraene]-5'-carboxamide

(3S,10'S,11'S,14'S)-6-chloro-11'-(3-chloro-2-fluorophenyl)-13'-[(3-ethoxyphenyl)methyl]-N,N,4'-trimethyl-2-oxospiro[1H-indole-3,12'-8,9,13-triazatetracyclo[7.6.0.02,7.010,14]pentadeca-1,3,5,7-tetraene]-5'-carboxamide (PubChem CID 129264154) has the molecular formula C38H34Cl2FN5O3 and a molecular weight of 698.63 g/mol. Its IUPAC name is (3S,10'S,11'S,14'S)-6-chloro-11'-(3-chloro-2-fluorophenyl)-13'-[(3-ethoxyphenyl)methyl]-N,N,4'-trimethyl-2-oxospiro[1H-indole-3,12'-8,9,13-triazatetracyclo[7.6.0.02,7.010,14]pentadeca-1,3,5,7-tetraene]-5'-carboxamide.

Molecular Properties

Compound Name(3S,10'S,11'S,14'S)-6-chloro-11'-(3-chloro-2-fluorophenyl)-13'-[(3-ethoxyphenyl)methyl]-N,N,4'-trimethyl-2-oxospiro[1H-indole-3,12'-8,9,13-triazatetracyclo[7.6.0.02,7.010,14]pentadeca-1,3,5,7-tetraene]-5'-carboxamide
PubChem CID129264154
Molecular FormulaC38H34Cl2FN5O3
Molecular Weight698.63 g/mol
Exact Mass697.20
IUPAC Name(3S,10'S,11'S,14'S)-6-chloro-11'-(3-chloro-2-fluorophenyl)-13'-[(3-ethoxyphenyl)methyl]-N,N,4'-trimethyl-2-oxospiro[1H-indole-3,12'-8,9,13-triazatetracyclo[7.6.0.02,7.010,14]pentadeca-1,3,5,7-tetraene]-5'-carboxamide
SMILESCCOc1cccc(CN2[C@H]3Cc4c5cc(C)c(C(=O)N(C)C)cc5nn4[C@H]3[C@H](c3cccc(Cl)c3F)[C@]23C(=O)Nc2cc(Cl)ccc23)c1
InChIInChI=1S/C38H34Cl2FN5O3/c1-5-49-23-9-6-8-21(15-23)19-45-32-18-31-26-14-20(2)25(36(47)44(3)4)17-29(26)43-46(31)35(32)33(24-10-7-11-28(40)34(24)41)38(45)27-13-12-22(39)16-30(27)42-37(38)48/h6-17,32-33,35H,5,18-19H2,1-4H3,(H,42,48)/t32-,33-,35+,38+/m0/s1
InChIKeySZERUKUVLUHCAZ-GKECXJKSSA-N
XLogP7.50
TPSA79.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500698.63
LogP ≤ 57.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (3S,10'S,11'S,14'S)-6-chloro-11'-(3-chloro-2-fluorophenyl)-13'-[(3-ethoxyphenyl)methyl]-N,N,4'-trimethyl-2-oxospiro[1H-indole-3,12'-8,9,13-triazatetracyclo[7.6.0.02,7.010,14]pentadeca-1,3,5,7-tetraene]-5'-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,10'S,11'S,14'S)-6-chloro-11'-(3-chloro-2-fluorophenyl)-13'-[(3-ethoxyphenyl)methyl]-N,N,4'-trimethyl-2-oxospiro[1H-indole-3,12'-8,9,13-triazatetracyclo[7.6.0.02,7.010,14]pentadeca-1,3,5,7-tetraene]-5'-carboxamide?
The IUPAC name of (3S,10'S,11'S,14'S)-6-chloro-11'-(3-chloro-2-fluorophenyl)-13'-[(3-ethoxyphenyl)methyl]-N,N,4'-trimethyl-2-oxospiro[1H-indole-3,12'-8,9,13-triazatetracyclo[7.6.0.02,7.010,14]pentadeca-1,3,5,7-tetraene]-5'-carboxamide (CID 129264154) is (3S,10'S,11'S,14'S)-6-chloro-11'-(3-chloro-2-fluorophenyl)-13'-[(3-ethoxyphenyl)methyl]-N,N,4'-trimethyl-2-oxospiro[1H-indole-3,12'-8,9,13-triazatetracyclo[7.6.0.02,7.010,14]pentadeca-1,3,5,7-tetraene]-5'-carboxamide.
What is the SMILES notation for (3S,10'S,11'S,14'S)-6-chloro-11'-(3-chloro-2-fluorophenyl)-13'-[(3-ethoxyphenyl)methyl]-N,N,4'-trimethyl-2-oxospiro[1H-indole-3,12'-8,9,13-triazatetracyclo[7.6.0.02,7.010,14]pentadeca-1,3,5,7-tetraene]-5'-carboxamide?
The canonical SMILES for (3S,10'S,11'S,14'S)-6-chloro-11'-(3-chloro-2-fluorophenyl)-13'-[(3-ethoxyphenyl)methyl]-N,N,4'-trimethyl-2-oxospiro[1H-indole-3,12'-8,9,13-triazatetracyclo[7.6.0.02,7.010,14]pentadeca-1,3,5,7-tetraene]-5'-carboxamide is CCOc1cccc(CN2[C@H]3Cc4c5cc(C)c(C(=O)N(C)C)cc5nn4[C@H]3[C@H](c3cccc(Cl)c3F)[C@]23C(=O)Nc2cc(Cl)ccc23)c1.
What is the InChIKey of (3S,10'S,11'S,14'S)-6-chloro-11'-(3-chloro-2-fluorophenyl)-13'-[(3-ethoxyphenyl)methyl]-N,N,4'-trimethyl-2-oxospiro[1H-indole-3,12'-8,9,13-triazatetracyclo[7.6.0.02,7.010,14]pentadeca-1,3,5,7-tetraene]-5'-carboxamide?
The InChIKey is SZERUKUVLUHCAZ-GKECXJKSSA-N. The full InChI is InChI=1S/C38H34Cl2FN5O3/c1-5-49-23-9-6-8-21(15-23)19-45-32-18-31-26-14-20(2)25(36(47)44(3)4)17-29(26)43-46(31)35(32)33(24-10-7-11-28(40)34(24)41)38(45)27-13-12-22(39)16-30(27)42-37(38)48/h6-17,32-33,35H,5,18-19H2,1-4H3,(H,42,48)/t32-,33-,35+,38+/m0/s1.
What are the key properties of (3S,10'S,11'S,14'S)-6-chloro-11'-(3-chloro-2-fluorophenyl)-13'-[(3-ethoxyphenyl)methyl]-N,N,4'-trimethyl-2-oxospiro[1H-indole-3,12'-8,9,13-triazatetracyclo[7.6.0.02,7.010,14]pentadeca-1,3,5,7-tetraene]-5'-carboxamide?
(3S,10'S,11'S,14'S)-6-chloro-11'-(3-chloro-2-fluorophenyl)-13'-[(3-ethoxyphenyl)methyl]-N,N,4'-trimethyl-2-oxospiro[1H-indole-3,12'-8,9,13-triazatetracyclo[7.6.0.02,7.010,14]pentadeca-1,3,5,7-tetraene]-5'-carboxamide has a molecular weight of 698.63 g/mol, XLogP of 7.50, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,10'S,11'S,14'S)-6-chloro-11'-(3-chloro-2-fluorophenyl)-13'-[(3-ethoxyphenyl)methyl]-N,N,4'-trimethyl-2-oxospiro[1H-indole-3,12'-8,9,13-triazatetracyclo[7.6.0.02,7.010,14]pentadeca-1,3,5,7-tetraene]-5'-carboxamide is sourced from PubChem (CID 129264154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).