(3R,6'R,8'S)-6-chloro-8'-(3-chlorophenyl)-6'-(2-hydroxy-5-iodophenyl)-2'-methylspiro[1H-indole-3,7'-4,6,8,9-tetrahydropyrido[2,1-c][1,2,4]triazine]-2,3'-dione

C27H21Cl2IN4O3 — CID 69276479

IUPAC(3R,6'R,8'S)-6-chloro-8'-(3-chlorophenyl)-6'-(2-hydroxy-5-iodophenyl)-2'-methylspiro[1H-indole-3,7'-4,6,8,9-tetrahydropyrido[2,1-c][1,2,4]triazine]-2,3'-dione
SMILESCN1N=C2C[C@@H](c3cccc(Cl)c3)[C@]3(C(=O)Nc4cc(Cl)ccc43)[C@@H](c3cc(I)ccc3O)N2CC1=O
InChIInChI=1S/C27H21Cl2IN4O3/c1-33-24(36)13-34-23(32-33)12-20(14-3-2-4-15(28)9-14)27(25(34)18-11-17(30)6-8-22(18)35)19-7-5-16(29)10-21(19)31-26(27)37/h2-11,20,25,35H,12-13H2,1H3,(H,31,37)/t20-,25+,27-/m0/s1
InChIKeyVNUPBVGCJUNFMO-FESMNKHTSA-N
MW647.30 g/mol
LogP5.51
Rot. Bonds2

About (3R,6'R,8'S)-6-chloro-8'-(3-chlorophenyl)-6'-(2-hydroxy-5-iodophenyl)-2'-methylspiro[1H-indole-3,7'-4,6,8,9-tetrahydropyrido[2,1-c][1,2,4]triazine]-2,3'-dione

(3R,6'R,8'S)-6-chloro-8'-(3-chlorophenyl)-6'-(2-hydroxy-5-iodophenyl)-2'-methylspiro[1H-indole-3,7'-4,6,8,9-tetrahydropyrido[2,1-c][1,2,4]triazine]-2,3'-dione (PubChem CID 69276479) has the molecular formula C27H21Cl2IN4O3 and a molecular weight of 647.30 g/mol. Its IUPAC name is (3R,6'R,8'S)-6-chloro-8'-(3-chlorophenyl)-6'-(2-hydroxy-5-iodophenyl)-2'-methylspiro[1H-indole-3,7'-4,6,8,9-tetrahydropyrido[2,1-c][1,2,4]triazine]-2,3'-dione.

Molecular Properties

Compound Name(3R,6'R,8'S)-6-chloro-8'-(3-chlorophenyl)-6'-(2-hydroxy-5-iodophenyl)-2'-methylspiro[1H-indole-3,7'-4,6,8,9-tetrahydropyrido[2,1-c][1,2,4]triazine]-2,3'-dione
PubChem CID69276479
Molecular FormulaC27H21Cl2IN4O3
Molecular Weight647.30 g/mol
Exact Mass646.00
IUPAC Name(3R,6'R,8'S)-6-chloro-8'-(3-chlorophenyl)-6'-(2-hydroxy-5-iodophenyl)-2'-methylspiro[1H-indole-3,7'-4,6,8,9-tetrahydropyrido[2,1-c][1,2,4]triazine]-2,3'-dione
SMILESCN1N=C2C[C@@H](c3cccc(Cl)c3)[C@]3(C(=O)Nc4cc(Cl)ccc43)[C@@H](c3cc(I)ccc3O)N2CC1=O
InChIInChI=1S/C27H21Cl2IN4O3/c1-33-24(36)13-34-23(32-33)12-20(14-3-2-4-15(28)9-14)27(25(34)18-11-17(30)6-8-22(18)35)19-7-5-16(29)10-21(19)31-26(27)37/h2-11,20,25,35H,12-13H2,1H3,(H,31,37)/t20-,25+,27-/m0/s1
InChIKeyVNUPBVGCJUNFMO-FESMNKHTSA-N
XLogP5.51
TPSA85.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500647.30
LogP ≤ 55.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze (3R,6'R,8'S)-6-chloro-8'-(3-chlorophenyl)-6'-(2-hydroxy-5-iodophenyl)-2'-methylspiro[1H-indole-3,7'-4,6,8,9-tetrahydropyrido[2,1-c][1,2,4]triazine]-2,3'-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,6'R,8'S)-6-chloro-8'-(3-chlorophenyl)-6'-(2-hydroxy-5-iodophenyl)-2'-methylspiro[1H-indole-3,7'-4,6,8,9-tetrahydropyrido[2,1-c][1,2,4]triazine]-2,3'-dione?
The IUPAC name of (3R,6'R,8'S)-6-chloro-8'-(3-chlorophenyl)-6'-(2-hydroxy-5-iodophenyl)-2'-methylspiro[1H-indole-3,7'-4,6,8,9-tetrahydropyrido[2,1-c][1,2,4]triazine]-2,3'-dione (CID 69276479) is (3R,6'R,8'S)-6-chloro-8'-(3-chlorophenyl)-6'-(2-hydroxy-5-iodophenyl)-2'-methylspiro[1H-indole-3,7'-4,6,8,9-tetrahydropyrido[2,1-c][1,2,4]triazine]-2,3'-dione.
What is the SMILES notation for (3R,6'R,8'S)-6-chloro-8'-(3-chlorophenyl)-6'-(2-hydroxy-5-iodophenyl)-2'-methylspiro[1H-indole-3,7'-4,6,8,9-tetrahydropyrido[2,1-c][1,2,4]triazine]-2,3'-dione?
The canonical SMILES for (3R,6'R,8'S)-6-chloro-8'-(3-chlorophenyl)-6'-(2-hydroxy-5-iodophenyl)-2'-methylspiro[1H-indole-3,7'-4,6,8,9-tetrahydropyrido[2,1-c][1,2,4]triazine]-2,3'-dione is CN1N=C2C[C@@H](c3cccc(Cl)c3)[C@]3(C(=O)Nc4cc(Cl)ccc43)[C@@H](c3cc(I)ccc3O)N2CC1=O.
What is the InChIKey of (3R,6'R,8'S)-6-chloro-8'-(3-chlorophenyl)-6'-(2-hydroxy-5-iodophenyl)-2'-methylspiro[1H-indole-3,7'-4,6,8,9-tetrahydropyrido[2,1-c][1,2,4]triazine]-2,3'-dione?
The InChIKey is VNUPBVGCJUNFMO-FESMNKHTSA-N. The full InChI is InChI=1S/C27H21Cl2IN4O3/c1-33-24(36)13-34-23(32-33)12-20(14-3-2-4-15(28)9-14)27(25(34)18-11-17(30)6-8-22(18)35)19-7-5-16(29)10-21(19)31-26(27)37/h2-11,20,25,35H,12-13H2,1H3,(H,31,37)/t20-,25+,27-/m0/s1.
What are the key properties of (3R,6'R,8'S)-6-chloro-8'-(3-chlorophenyl)-6'-(2-hydroxy-5-iodophenyl)-2'-methylspiro[1H-indole-3,7'-4,6,8,9-tetrahydropyrido[2,1-c][1,2,4]triazine]-2,3'-dione?
(3R,6'R,8'S)-6-chloro-8'-(3-chlorophenyl)-6'-(2-hydroxy-5-iodophenyl)-2'-methylspiro[1H-indole-3,7'-4,6,8,9-tetrahydropyrido[2,1-c][1,2,4]triazine]-2,3'-dione has a molecular weight of 647.30 g/mol, XLogP of 5.51, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,6'R,8'S)-6-chloro-8'-(3-chlorophenyl)-6'-(2-hydroxy-5-iodophenyl)-2'-methylspiro[1H-indole-3,7'-4,6,8,9-tetrahydropyrido[2,1-c][1,2,4]triazine]-2,3'-dione is sourced from PubChem (CID 69276479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).