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

C30H37BrClN5O3 — CID 56966571

IUPAC(2'R,3S,3'R,5'R)-3'-(3-bromophenyl)-6-chloro-5'-(2,2-dimethylpropyl)-N-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide
SMILESCN1CCN(C(=O)CNC(=O)[C@@H]2N[C@H](CC(C)(C)C)[C@]3(C(=O)Nc4cc(Cl)ccc43)[C@H]2c2cccc(Br)c2)CC1
InChIInChI=1S/C30H37BrClN5O3/c1-29(2,3)16-23-30(21-9-8-20(32)15-22(21)34-28(30)40)25(18-6-5-7-19(31)14-18)26(35-23)27(39)33-17-24(38)37-12-10-36(4)11-13-37/h5-9,14-15,23,25-26,35H,10-13,16-17H2,1-4H3,(H,33,39)(H,34,40)/t23-,25+,26-,30+/m1/s1
InChIKeyXZFOFLPEGMZBPQ-JNZBYCBKSA-N
MW631.01 g/mol
LogP3.74
Rot. Bonds5

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

(2'R,3S,3'R,5'R)-3'-(3-bromophenyl)-6-chloro-5'-(2,2-dimethylpropyl)-N-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide (PubChem CID 56966571) has the molecular formula C30H37BrClN5O3 and a molecular weight of 631.01 g/mol. Its IUPAC name is (2'R,3S,3'R,5'R)-3'-(3-bromophenyl)-6-chloro-5'-(2,2-dimethylpropyl)-N-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide.

Molecular Properties

Compound Name(2'R,3S,3'R,5'R)-3'-(3-bromophenyl)-6-chloro-5'-(2,2-dimethylpropyl)-N-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide
PubChem CID56966571
Molecular FormulaC30H37BrClN5O3
Molecular Weight631.01 g/mol
Exact Mass629.18
IUPAC Name(2'R,3S,3'R,5'R)-3'-(3-bromophenyl)-6-chloro-5'-(2,2-dimethylpropyl)-N-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide
SMILESCN1CCN(C(=O)CNC(=O)[C@@H]2N[C@H](CC(C)(C)C)[C@]3(C(=O)Nc4cc(Cl)ccc43)[C@H]2c2cccc(Br)c2)CC1
InChIInChI=1S/C30H37BrClN5O3/c1-29(2,3)16-23-30(21-9-8-20(32)15-22(21)34-28(30)40)25(18-6-5-7-19(31)14-18)26(35-23)27(39)33-17-24(38)37-12-10-36(4)11-13-37/h5-9,14-15,23,25-26,35H,10-13,16-17H2,1-4H3,(H,33,39)(H,34,40)/t23-,25+,26-,30+/m1/s1
InChIKeyXZFOFLPEGMZBPQ-JNZBYCBKSA-N
XLogP3.74
TPSA93.78 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500631.01
LogP ≤ 53.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (2'R,3S,3'R,5'R)-3'-(3-bromophenyl)-6-chloro-5'-(2,2-dimethylpropyl)-N-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-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'R,5'R)-3'-(3-bromophenyl)-6-chloro-5'-(2,2-dimethylpropyl)-N-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide?
The IUPAC name of (2'R,3S,3'R,5'R)-3'-(3-bromophenyl)-6-chloro-5'-(2,2-dimethylpropyl)-N-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide (CID 56966571) is (2'R,3S,3'R,5'R)-3'-(3-bromophenyl)-6-chloro-5'-(2,2-dimethylpropyl)-N-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide.
What is the SMILES notation for (2'R,3S,3'R,5'R)-3'-(3-bromophenyl)-6-chloro-5'-(2,2-dimethylpropyl)-N-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide?
The canonical SMILES for (2'R,3S,3'R,5'R)-3'-(3-bromophenyl)-6-chloro-5'-(2,2-dimethylpropyl)-N-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide is CN1CCN(C(=O)CNC(=O)[C@@H]2N[C@H](CC(C)(C)C)[C@]3(C(=O)Nc4cc(Cl)ccc43)[C@H]2c2cccc(Br)c2)CC1.
What is the InChIKey of (2'R,3S,3'R,5'R)-3'-(3-bromophenyl)-6-chloro-5'-(2,2-dimethylpropyl)-N-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide?
The InChIKey is XZFOFLPEGMZBPQ-JNZBYCBKSA-N. The full InChI is InChI=1S/C30H37BrClN5O3/c1-29(2,3)16-23-30(21-9-8-20(32)15-22(21)34-28(30)40)25(18-6-5-7-19(31)14-18)26(35-23)27(39)33-17-24(38)37-12-10-36(4)11-13-37/h5-9,14-15,23,25-26,35H,10-13,16-17H2,1-4H3,(H,33,39)(H,34,40)/t23-,25+,26-,30+/m1/s1.
What are the key properties of (2'R,3S,3'R,5'R)-3'-(3-bromophenyl)-6-chloro-5'-(2,2-dimethylpropyl)-N-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide?
(2'R,3S,3'R,5'R)-3'-(3-bromophenyl)-6-chloro-5'-(2,2-dimethylpropyl)-N-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide has a molecular weight of 631.01 g/mol, XLogP of 3.74, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2'R,3S,3'R,5'R)-3'-(3-bromophenyl)-6-chloro-5'-(2,2-dimethylpropyl)-N-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide is sourced from PubChem (CID 56966571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).