6-chloro-3'-(3-chloro-2-fluorophenyl)-N-(4-cyano-2-methoxyphenyl)-5'-(2,2-dimethylpropyl)-7-fluoro-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide

C31H28Cl2F2N4O3 — CID 76741114

IUPAC6-chloro-3'-(3-chloro-2-fluorophenyl)-N-(4-cyano-2-methoxyphenyl)-5'-(2,2-dimethylpropyl)-7-fluoro-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide
SMILESCOc1cc(C#N)ccc1NC(=O)C1NC(CC(C)(C)C)C2(C(=O)Nc3c2ccc(Cl)c3F)C1c1cccc(Cl)c1F
InChIInChI=1S/C31H28Cl2F2N4O3/c1-30(2,3)13-22-31(17-9-10-19(33)25(35)26(17)39-29(31)41)23(16-6-5-7-18(32)24(16)34)27(38-22)28(40)37-20-11-8-15(14-36)12-21(20)42-4/h5-12,22-23,27,38H,13H2,1-4H3,(H,37,40)(H,39,41)
InChIKeyJNCMLJSWYFQXNB-UHFFFAOYSA-N
MW613.49 g/mol
LogP6.54
Rot. Bonds5

About 6-chloro-3'-(3-chloro-2-fluorophenyl)-N-(4-cyano-2-methoxyphenyl)-5'-(2,2-dimethylpropyl)-7-fluoro-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide

6-chloro-3'-(3-chloro-2-fluorophenyl)-N-(4-cyano-2-methoxyphenyl)-5'-(2,2-dimethylpropyl)-7-fluoro-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide (PubChem CID 76741114) has the molecular formula C31H28Cl2F2N4O3 and a molecular weight of 613.49 g/mol. Its IUPAC name is 6-chloro-3'-(3-chloro-2-fluorophenyl)-N-(4-cyano-2-methoxyphenyl)-5'-(2,2-dimethylpropyl)-7-fluoro-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide.

Molecular Properties

Compound Name6-chloro-3'-(3-chloro-2-fluorophenyl)-N-(4-cyano-2-methoxyphenyl)-5'-(2,2-dimethylpropyl)-7-fluoro-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide
PubChem CID76741114
Molecular FormulaC31H28Cl2F2N4O3
Molecular Weight613.49 g/mol
Exact Mass612.15
IUPAC Name6-chloro-3'-(3-chloro-2-fluorophenyl)-N-(4-cyano-2-methoxyphenyl)-5'-(2,2-dimethylpropyl)-7-fluoro-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide
SMILESCOc1cc(C#N)ccc1NC(=O)C1NC(CC(C)(C)C)C2(C(=O)Nc3c2ccc(Cl)c3F)C1c1cccc(Cl)c1F
InChIInChI=1S/C31H28Cl2F2N4O3/c1-30(2,3)13-22-31(17-9-10-19(33)25(35)26(17)39-29(31)41)23(16-6-5-7-18(32)24(16)34)27(38-22)28(40)37-20-11-8-15(14-36)12-21(20)42-4/h5-12,22-23,27,38H,13H2,1-4H3,(H,37,40)(H,39,41)
InChIKeyJNCMLJSWYFQXNB-UHFFFAOYSA-N
XLogP6.54
TPSA103.25 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.49
LogP ≤ 56.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 6-chloro-3'-(3-chloro-2-fluorophenyl)-N-(4-cyano-2-methoxyphenyl)-5'-(2,2-dimethylpropyl)-7-fluoro-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide with MolForge

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Related Compounds

[(2'R,3R,3'S,5'S)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-7-fluoro-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-yl] N-(4-cyanophenyl)carbamate
CID 118113769
(2'R,3'R,5'S)-6-chloro-3'-(3-chloro-2-fluorophenyl)-N-[4-(dimethylamino)-2-methoxyphenyl]-5'-(2,2-dimethylpropyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide
CID 67226919
(2'R,3R,3'R,5'S)-N-(4-carbamoyl-2-methoxyphenyl)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide
CID 154731716
4-[[(2'R,3'S,5'S)-6-bromo-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carbonyl]amino]-3-methoxybenzoic acid
CID 66624686
methyl 4-[[(2'R,3R,3'S,5'S)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2-cyano-2-methylpropyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carbonyl]amino]-3-methoxybenzoate
CID 118496715
methyl 4-[[(2'R,3R,3'S,5'S)-6-bromo-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carbonyl]amino]-3-methoxybenzoate
CID 53236634
4-[[(2'R,3R,3'S,5'S)-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,4'-pyrrolidine]-2'-carbonyl]amino]-3-methoxybenzoic acid
CID 56941669
(2'R,3'R,5'R)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-N-[4-(2-hydroxyethoxy)-2-methoxyphenyl]-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide
CID 67466114
4-[[(2'S,3'R,5'R)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carbonyl]amino]-2-fluoro-5-methoxybenzoic acid
CID 66624985
methyl 4-[[(2'R,3R,3'S,5'S)-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-2-oxospiro[1H-pyrrolo[3,2-c]pyridine-3,4'-pyrrolidine]-2'-carbonyl]amino]-3-methoxybenzoate
CID 56941520
6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-7-fluoro-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxylic acid;2,2,2-trifluoroacetic acid
CID 86653945
(2'R,3R,3'S,5'S)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-N-[2-methoxy-4-(2-sulfanylethoxy)phenyl]-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide
CID 88935155

Frequently Asked Questions

What is the IUPAC name of 6-chloro-3'-(3-chloro-2-fluorophenyl)-N-(4-cyano-2-methoxyphenyl)-5'-(2,2-dimethylpropyl)-7-fluoro-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide?
The IUPAC name of 6-chloro-3'-(3-chloro-2-fluorophenyl)-N-(4-cyano-2-methoxyphenyl)-5'-(2,2-dimethylpropyl)-7-fluoro-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide (CID 76741114) is 6-chloro-3'-(3-chloro-2-fluorophenyl)-N-(4-cyano-2-methoxyphenyl)-5'-(2,2-dimethylpropyl)-7-fluoro-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide.
What is the SMILES notation for 6-chloro-3'-(3-chloro-2-fluorophenyl)-N-(4-cyano-2-methoxyphenyl)-5'-(2,2-dimethylpropyl)-7-fluoro-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide?
The canonical SMILES for 6-chloro-3'-(3-chloro-2-fluorophenyl)-N-(4-cyano-2-methoxyphenyl)-5'-(2,2-dimethylpropyl)-7-fluoro-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide is COc1cc(C#N)ccc1NC(=O)C1NC(CC(C)(C)C)C2(C(=O)Nc3c2ccc(Cl)c3F)C1c1cccc(Cl)c1F.
What is the InChIKey of 6-chloro-3'-(3-chloro-2-fluorophenyl)-N-(4-cyano-2-methoxyphenyl)-5'-(2,2-dimethylpropyl)-7-fluoro-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide?
The InChIKey is JNCMLJSWYFQXNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28Cl2F2N4O3/c1-30(2,3)13-22-31(17-9-10-19(33)25(35)26(17)39-29(31)41)23(16-6-5-7-18(32)24(16)34)27(38-22)28(40)37-20-11-8-15(14-36)12-21(20)42-4/h5-12,22-23,27,38H,13H2,1-4H3,(H,37,40)(H,39,41).
What are the key properties of 6-chloro-3'-(3-chloro-2-fluorophenyl)-N-(4-cyano-2-methoxyphenyl)-5'-(2,2-dimethylpropyl)-7-fluoro-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide?
6-chloro-3'-(3-chloro-2-fluorophenyl)-N-(4-cyano-2-methoxyphenyl)-5'-(2,2-dimethylpropyl)-7-fluoro-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide has a molecular weight of 613.49 g/mol, XLogP of 6.54, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-3'-(3-chloro-2-fluorophenyl)-N-(4-cyano-2-methoxyphenyl)-5'-(2,2-dimethylpropyl)-7-fluoro-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide is sourced from PubChem (CID 76741114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).