(3R,4'S,6'R)-6-chloro-4'-(3-chlorophenyl)-6'-[4-[3-(hydroxymethylsulfonyl)piperidin-1-yl]oxy-3-iodophenyl]spiro[1H-indole-3,5'-piperidine]-2,2'-dione

C30H28Cl2IN3O6S — CID 67361369

IUPAC(3R,4'S,6'R)-6-chloro-4'-(3-chlorophenyl)-6'-[4-[3-(hydroxymethylsulfonyl)piperidin-1-yl]oxy-3-iodophenyl]spiro[1H-indole-3,5'-piperidine]-2,2'-dione
SMILESO=C1C[C@@H](c2cccc(Cl)c2)[C@]2(C(=O)Nc3cc(Cl)ccc32)[C@@H](c2ccc(ON3CCCC(S(=O)(=O)CO)C3)c(I)c2)N1
InChIInChI=1S/C30H28Cl2IN3O6S/c31-19-4-1-3-17(11-19)23-14-27(38)35-28(30(23)22-8-7-20(32)13-25(22)34-29(30)39)18-6-9-26(24(33)12-18)42-36-10-2-5-21(15-36)43(40,41)16-37/h1,3-4,6-9,11-13,21,23,28,37H,2,5,10,14-16H2,(H,34,39)(H,35,38)/t21?,23-,28+,30-/m0/s1
InChIKeyMTHNNLSVHOQBGL-OTOSSGOMSA-N
MW756.45 g/mol
LogP4.96
Rot. Bonds6

About (3R,4'S,6'R)-6-chloro-4'-(3-chlorophenyl)-6'-[4-[3-(hydroxymethylsulfonyl)piperidin-1-yl]oxy-3-iodophenyl]spiro[1H-indole-3,5'-piperidine]-2,2'-dione

(3R,4'S,6'R)-6-chloro-4'-(3-chlorophenyl)-6'-[4-[3-(hydroxymethylsulfonyl)piperidin-1-yl]oxy-3-iodophenyl]spiro[1H-indole-3,5'-piperidine]-2,2'-dione (PubChem CID 67361369) has the molecular formula C30H28Cl2IN3O6S and a molecular weight of 756.45 g/mol. Its IUPAC name is (3R,4'S,6'R)-6-chloro-4'-(3-chlorophenyl)-6'-[4-[3-(hydroxymethylsulfonyl)piperidin-1-yl]oxy-3-iodophenyl]spiro[1H-indole-3,5'-piperidine]-2,2'-dione.

Molecular Properties

Compound Name(3R,4'S,6'R)-6-chloro-4'-(3-chlorophenyl)-6'-[4-[3-(hydroxymethylsulfonyl)piperidin-1-yl]oxy-3-iodophenyl]spiro[1H-indole-3,5'-piperidine]-2,2'-dione
PubChem CID67361369
Molecular FormulaC30H28Cl2IN3O6S
Molecular Weight756.45 g/mol
Exact Mass755.01
IUPAC Name(3R,4'S,6'R)-6-chloro-4'-(3-chlorophenyl)-6'-[4-[3-(hydroxymethylsulfonyl)piperidin-1-yl]oxy-3-iodophenyl]spiro[1H-indole-3,5'-piperidine]-2,2'-dione
SMILESO=C1C[C@@H](c2cccc(Cl)c2)[C@]2(C(=O)Nc3cc(Cl)ccc32)[C@@H](c2ccc(ON3CCCC(S(=O)(=O)CO)C3)c(I)c2)N1
InChIInChI=1S/C30H28Cl2IN3O6S/c31-19-4-1-3-17(11-19)23-14-27(38)35-28(30(23)22-8-7-20(32)13-25(22)34-29(30)39)18-6-9-26(24(33)12-18)42-36-10-2-5-21(15-36)43(40,41)16-37/h1,3-4,6-9,11-13,21,23,28,37H,2,5,10,14-16H2,(H,34,39)(H,35,38)/t21?,23-,28+,30-/m0/s1
InChIKeyMTHNNLSVHOQBGL-OTOSSGOMSA-N
XLogP4.96
TPSA125.04 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500756.45
LogP ≤ 54.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3R,4'S,6'R)-6-chloro-4'-(3-chlorophenyl)-6'-[4-[3-(hydroxymethylsulfonyl)piperidin-1-yl]oxy-3-iodophenyl]spiro[1H-indole-3,5'-piperidine]-2,2'-dione?
The IUPAC name of (3R,4'S,6'R)-6-chloro-4'-(3-chlorophenyl)-6'-[4-[3-(hydroxymethylsulfonyl)piperidin-1-yl]oxy-3-iodophenyl]spiro[1H-indole-3,5'-piperidine]-2,2'-dione (CID 67361369) is (3R,4'S,6'R)-6-chloro-4'-(3-chlorophenyl)-6'-[4-[3-(hydroxymethylsulfonyl)piperidin-1-yl]oxy-3-iodophenyl]spiro[1H-indole-3,5'-piperidine]-2,2'-dione.
What is the SMILES notation for (3R,4'S,6'R)-6-chloro-4'-(3-chlorophenyl)-6'-[4-[3-(hydroxymethylsulfonyl)piperidin-1-yl]oxy-3-iodophenyl]spiro[1H-indole-3,5'-piperidine]-2,2'-dione?
The canonical SMILES for (3R,4'S,6'R)-6-chloro-4'-(3-chlorophenyl)-6'-[4-[3-(hydroxymethylsulfonyl)piperidin-1-yl]oxy-3-iodophenyl]spiro[1H-indole-3,5'-piperidine]-2,2'-dione is O=C1C[C@@H](c2cccc(Cl)c2)[C@]2(C(=O)Nc3cc(Cl)ccc32)[C@@H](c2ccc(ON3CCCC(S(=O)(=O)CO)C3)c(I)c2)N1.
What is the InChIKey of (3R,4'S,6'R)-6-chloro-4'-(3-chlorophenyl)-6'-[4-[3-(hydroxymethylsulfonyl)piperidin-1-yl]oxy-3-iodophenyl]spiro[1H-indole-3,5'-piperidine]-2,2'-dione?
The InChIKey is MTHNNLSVHOQBGL-OTOSSGOMSA-N. The full InChI is InChI=1S/C30H28Cl2IN3O6S/c31-19-4-1-3-17(11-19)23-14-27(38)35-28(30(23)22-8-7-20(32)13-25(22)34-29(30)39)18-6-9-26(24(33)12-18)42-36-10-2-5-21(15-36)43(40,41)16-37/h1,3-4,6-9,11-13,21,23,28,37H,2,5,10,14-16H2,(H,34,39)(H,35,38)/t21?,23-,28+,30-/m0/s1.
What are the key properties of (3R,4'S,6'R)-6-chloro-4'-(3-chlorophenyl)-6'-[4-[3-(hydroxymethylsulfonyl)piperidin-1-yl]oxy-3-iodophenyl]spiro[1H-indole-3,5'-piperidine]-2,2'-dione?
(3R,4'S,6'R)-6-chloro-4'-(3-chlorophenyl)-6'-[4-[3-(hydroxymethylsulfonyl)piperidin-1-yl]oxy-3-iodophenyl]spiro[1H-indole-3,5'-piperidine]-2,2'-dione has a molecular weight of 756.45 g/mol, XLogP of 4.96, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4'S,6'R)-6-chloro-4'-(3-chlorophenyl)-6'-[4-[3-(hydroxymethylsulfonyl)piperidin-1-yl]oxy-3-iodophenyl]spiro[1H-indole-3,5'-piperidine]-2,2'-dione is sourced from PubChem (CID 67361369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).