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

C30H38Cl2FN5O2 — CID 44606480

IUPAC(2'R,3S,3'S,5'R)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-N-[2-(4-methylpiperazin-1-yl)ethyl]-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide
SMILESCN1CCN(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/C30H38Cl2FN5O2/c1-29(2,3)17-23-30(20-9-8-18(31)16-22(20)35-28(30)40)24(19-6-5-7-21(32)25(19)33)26(36-23)27(39)34-10-11-38-14-12-37(4)13-15-38/h5-9,16,23-24,26,36H,10-15,17H2,1-4H3,(H,34,39)(H,35,40)/t23-,24+,26-,30+/m1/s1
InChIKeyBXWXGVCDVQYCNW-HVHHDALESA-N
MW590.57 g/mol
LogP4.25
Rot. Bonds6

About (2'R,3S,3'S,5'R)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-N-[2-(4-methylpiperazin-1-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-(4-methylpiperazin-1-yl)ethyl]-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide (PubChem CID 44606480) has the molecular formula C30H38Cl2FN5O2 and a molecular weight of 590.57 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-(4-methylpiperazin-1-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-(4-methylpiperazin-1-yl)ethyl]-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide
PubChem CID44606480
Molecular FormulaC30H38Cl2FN5O2
Molecular Weight590.57 g/mol
Exact Mass589.24
IUPAC Name(2'R,3S,3'S,5'R)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-N-[2-(4-methylpiperazin-1-yl)ethyl]-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide
SMILESCN1CCN(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/C30H38Cl2FN5O2/c1-29(2,3)17-23-30(20-9-8-18(31)16-22(20)35-28(30)40)24(19-6-5-7-21(32)25(19)33)26(36-23)27(39)34-10-11-38-14-12-37(4)13-15-38/h5-9,16,23-24,26,36H,10-15,17H2,1-4H3,(H,34,39)(H,35,40)/t23-,24+,26-,30+/m1/s1
InChIKeyBXWXGVCDVQYCNW-HVHHDALESA-N
XLogP4.25
TPSA76.71 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500590.57
LogP ≤ 54.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

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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-(4-methylpiperazin-1-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-(4-methylpiperazin-1-yl)ethyl]-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide (CID 44606480) is (2'R,3S,3'S,5'R)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-N-[2-(4-methylpiperazin-1-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-(4-methylpiperazin-1-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-(4-methylpiperazin-1-yl)ethyl]-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide is CN1CCN(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-(4-methylpiperazin-1-yl)ethyl]-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide?
The InChIKey is BXWXGVCDVQYCNW-HVHHDALESA-N. The full InChI is InChI=1S/C30H38Cl2FN5O2/c1-29(2,3)17-23-30(20-9-8-18(31)16-22(20)35-28(30)40)24(19-6-5-7-21(32)25(19)33)26(36-23)27(39)34-10-11-38-14-12-37(4)13-15-38/h5-9,16,23-24,26,36H,10-15,17H2,1-4H3,(H,34,39)(H,35,40)/t23-,24+,26-,30+/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-(4-methylpiperazin-1-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-(4-methylpiperazin-1-yl)ethyl]-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide has a molecular weight of 590.57 g/mol, XLogP of 4.25, 6 rotatable bonds, 3 hydrogen bond donors, and 5 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-(4-methylpiperazin-1-yl)ethyl]-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide is sourced from PubChem (CID 44606480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).