(2'R,3S,3'S,5'R)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-N-[2-(1-methylpiperidin-4-yl)ethyl]-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide

C31H39Cl2FN4O2 — CID 44606481

IUPAC(2'R,3S,3'S,5'R)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-N-[2-(1-methylpiperidin-4-yl)ethyl]-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide
SMILESCN1CCC(CCNC(=O)[C@@H]2N[C@H](CC(C)(C)C)[C@]3(C(=O)Nc4cc(Cl)ccc43)[C@H]2c2cccc(Cl)c2F)CC1
InChIInChI=1S/C31H39Cl2FN4O2/c1-30(2,3)17-24-31(21-9-8-19(32)16-23(21)36-29(31)40)25(20-6-5-7-22(33)26(20)34)27(37-24)28(39)35-13-10-18-11-14-38(4)15-12-18/h5-9,16,18,24-25,27,37H,10-15,17H2,1-4H3,(H,35,39)(H,36,40)/t24-,25+,27-,31+/m1/s1
InChIKeyCOBIADBVPGXSFP-OHMLLRHZSA-N
MW589.58 g/mol
LogP5.73
Rot. Bonds6

About (2'R,3S,3'S,5'R)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-N-[2-(1-methylpiperidin-4-yl)ethyl]-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide

(2'R,3S,3'S,5'R)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-N-[2-(1-methylpiperidin-4-yl)ethyl]-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide (PubChem CID 44606481) has the molecular formula C31H39Cl2FN4O2 and a molecular weight of 589.58 g/mol. Its IUPAC name is (2'R,3S,3'S,5'R)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-N-[2-(1-methylpiperidin-4-yl)ethyl]-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide.

Molecular Properties

Compound Name(2'R,3S,3'S,5'R)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-N-[2-(1-methylpiperidin-4-yl)ethyl]-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide
PubChem CID44606481
Molecular FormulaC31H39Cl2FN4O2
Molecular Weight589.58 g/mol
Exact Mass588.24
IUPAC Name(2'R,3S,3'S,5'R)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-N-[2-(1-methylpiperidin-4-yl)ethyl]-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide
SMILESCN1CCC(CCNC(=O)[C@@H]2N[C@H](CC(C)(C)C)[C@]3(C(=O)Nc4cc(Cl)ccc43)[C@H]2c2cccc(Cl)c2F)CC1
InChIInChI=1S/C31H39Cl2FN4O2/c1-30(2,3)17-24-31(21-9-8-19(32)16-23(21)36-29(31)40)25(20-6-5-7-22(33)26(20)34)27(37-24)28(39)35-13-10-18-11-14-38(4)15-12-18/h5-9,16,18,24-25,27,37H,10-15,17H2,1-4H3,(H,35,39)(H,36,40)/t24-,25+,27-,31+/m1/s1
InChIKeyCOBIADBVPGXSFP-OHMLLRHZSA-N
XLogP5.73
TPSA73.47 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.58
LogP ≤ 55.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (2'R,3S,3'S,5'R)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-N-[2-(1-methylpiperidin-4-yl)ethyl]-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide with MolForge

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Related Compounds

(2'S,3R,4'S,5'R)-6-Chloro-4'-(3-chloro-2-fluorophenyl)-2'-(2,2-dimethylpropyl)-N-(trans-4-hydroxycyclohexyl)-2-oxo-1,2-dihydrospiro(indole-3,3'-pyrrolidine)-5'-carboxamide
CID 53476877
MG-277
CID 139600332
Spiro-oxindole, 1
CID 11351960
Spiro-oxindole, 4
CID 11512421
(2'R,3S,4'S,5'R) 6-chloro-4'-(3-chloro-2-fluoro-phenyl)-2'-(2,2-dimethyl-propyl)-2-oxo-1,2-dihydrospiro[indole-3,3'-pyrrolidine]-5'-carboxylic acid (2-morpholin-4-yl-ethyl)-amide
CID 11512578
Spiro-oxindole, 5
CID 11526064
Spiro-oxindole, 10
CID 11541499
Spiro-oxindole, 7
CID 11620161
Spiro-oxindole, 6
CID 11663211
(2's,3r,4's,5'r)-N-(4-Carbamoylphenyl)-6-Chloro-4'-(3-Chloro-2-Fluorophenyl)-2'-(2,2-Dimethylpropyl)-2-Oxo-1,2-Dihydrospiro[indole-3,3'-Pyrrolidine]-5'-Carboxamide
CID 53236857
CID 131988640
CID 131988640
Spiro[3H-indole-3,3'-pyrrolidine]-5'-carboxamide,6-chloro-4'-(3-chloro-2-fluorophenyl)-N-[(3S)-3,4-dihydroxybutyl]-2'-(2,2-dimethylpropyl)-1,2-dihydro-2-oxo-,(2'R,3S,4'S,5'R)-
CID 11599265

Frequently Asked Questions

What is the IUPAC name of (2'R,3S,3'S,5'R)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-N-[2-(1-methylpiperidin-4-yl)ethyl]-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide?
The IUPAC name of (2'R,3S,3'S,5'R)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-N-[2-(1-methylpiperidin-4-yl)ethyl]-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide (CID 44606481) is (2'R,3S,3'S,5'R)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-N-[2-(1-methylpiperidin-4-yl)ethyl]-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide.
What is the SMILES notation for (2'R,3S,3'S,5'R)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-N-[2-(1-methylpiperidin-4-yl)ethyl]-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide?
The canonical SMILES for (2'R,3S,3'S,5'R)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-N-[2-(1-methylpiperidin-4-yl)ethyl]-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide is CN1CCC(CCNC(=O)[C@@H]2N[C@H](CC(C)(C)C)[C@]3(C(=O)Nc4cc(Cl)ccc43)[C@H]2c2cccc(Cl)c2F)CC1.
What is the InChIKey of (2'R,3S,3'S,5'R)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-N-[2-(1-methylpiperidin-4-yl)ethyl]-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide?
The InChIKey is COBIADBVPGXSFP-OHMLLRHZSA-N. The full InChI is InChI=1S/C31H39Cl2FN4O2/c1-30(2,3)17-24-31(21-9-8-19(32)16-23(21)36-29(31)40)25(20-6-5-7-22(33)26(20)34)27(37-24)28(39)35-13-10-18-11-14-38(4)15-12-18/h5-9,16,18,24-25,27,37H,10-15,17H2,1-4H3,(H,35,39)(H,36,40)/t24-,25+,27-,31+/m1/s1.
What are the key properties of (2'R,3S,3'S,5'R)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-N-[2-(1-methylpiperidin-4-yl)ethyl]-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide?
(2'R,3S,3'S,5'R)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-N-[2-(1-methylpiperidin-4-yl)ethyl]-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide has a molecular weight of 589.58 g/mol, XLogP of 5.73, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2'R,3S,3'S,5'R)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-N-[2-(1-methylpiperidin-4-yl)ethyl]-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide is sourced from PubChem (CID 44606481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).