5-cyano-1-[2-[1-(4,6-dichloro-1H-indol-2-yl)ethenyl-methylamino]acetyl]-N-phenylpyrrolidine-3-carboxamide

C25H23Cl2N5O2 — CID 167075309

IUPAC5-cyano-1-[2-[1-(4,6-dichloro-1H-indol-2-yl)ethenyl-methylamino]acetyl]-N-phenylpyrrolidine-3-carboxamide
SMILESC=C(c1cc2c(Cl)cc(Cl)cc2[nH]1)N(C)CC(=O)N1CC(C(=O)Nc2ccccc2)CC1C#N
InChIInChI=1S/C25H23Cl2N5O2/c1-15(22-11-20-21(27)9-17(26)10-23(20)30-22)31(2)14-24(33)32-13-16(8-19(32)12-28)25(34)29-18-6-4-3-5-7-18/h3-7,9-11,16,19,30H,1,8,13-14H2,2H3,(H,29,34)
InChIKeyAKOPZCPXSQSLSH-UHFFFAOYSA-N
MW496.40 g/mol
LogP4.76
Rot. Bonds6

About 5-cyano-1-[2-[1-(4,6-dichloro-1H-indol-2-yl)ethenyl-methylamino]acetyl]-N-phenylpyrrolidine-3-carboxamide

5-cyano-1-[2-[1-(4,6-dichloro-1H-indol-2-yl)ethenyl-methylamino]acetyl]-N-phenylpyrrolidine-3-carboxamide (PubChem CID 167075309) has the molecular formula C25H23Cl2N5O2 and a molecular weight of 496.40 g/mol. Its IUPAC name is 5-cyano-1-[2-[1-(4,6-dichloro-1H-indol-2-yl)ethenyl-methylamino]acetyl]-N-phenylpyrrolidine-3-carboxamide.

Molecular Properties

Compound Name5-cyano-1-[2-[1-(4,6-dichloro-1H-indol-2-yl)ethenyl-methylamino]acetyl]-N-phenylpyrrolidine-3-carboxamide
PubChem CID167075309
Molecular FormulaC25H23Cl2N5O2
Molecular Weight496.40 g/mol
Exact Mass495.12
IUPAC Name5-cyano-1-[2-[1-(4,6-dichloro-1H-indol-2-yl)ethenyl-methylamino]acetyl]-N-phenylpyrrolidine-3-carboxamide
SMILESC=C(c1cc2c(Cl)cc(Cl)cc2[nH]1)N(C)CC(=O)N1CC(C(=O)Nc2ccccc2)CC1C#N
InChIInChI=1S/C25H23Cl2N5O2/c1-15(22-11-20-21(27)9-17(26)10-23(20)30-22)31(2)14-24(33)32-13-16(8-19(32)12-28)25(34)29-18-6-4-3-5-7-18/h3-7,9-11,16,19,30H,1,8,13-14H2,2H3,(H,29,34)
InChIKeyAKOPZCPXSQSLSH-UHFFFAOYSA-N
XLogP4.76
TPSA92.23 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.40
LogP ≤ 54.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-[2-cyano-4-(phenylcarbamoyl)pyrrolidin-1-yl]-2-oxoethyl]-4-methoxy-N-methyl-1H-indole-2-carboxamide
CID 167075428
(5S)-1-[2-[(4-chlorobenzoyl)-methylamino]acetyl]-5-cyano-N-phenylpyrrolidine-3-carboxamide
CID 167075561
4-bromo-7-chloro-N-[2-[2-cyano-4-(phenylcarbamoyl)pyrrolidin-1-yl]-2-oxoethyl]-N-methyl-1H-indole-2-carboxamide;2-methylpropane
CID 163372693
N-[2-[2-cyano-4-(phenylcarbamoyl)pyrrolidin-1-yl]prop-2-enyl]-4,6-difluoro-N-methyl-1H-indole-2-carboxamide
CID 167075001
5-cyano-1-[2-[methyl-[(E)-3-phenylprop-2-enoyl]amino]acetyl]-N-phenylpyrrolidine-3-carboxamide
CID 163372804
5-cyano-1-[2-[1-(4,6-difluoro-1H-indol-2-yl)ethenyl-methylamino]-3-phenylpropanoyl]-N-phenylpyrrolidine-3-carboxamide
CID 167075500
N-[2-[2-cyano-4-(phenylcarbamoyl)pyrrolidin-1-yl]-2-oxoethyl]-N,1-dimethylindazole-6-carboxamide
CID 163372830
1-[2-[[3-amino-2-(tert-butyliminomethyl)prop-2-enoyl]-methylamino]acetyl]-5-cyano-N-phenylpyrrolidine-3-carboxamide
CID 174008983
N'-[2-[2-cyano-4-(phenylcarbamoyl)pyrrolidin-1-yl]-2-oxoethyl]-N-(2-hydroxy-2-methylpropyl)-N'-methylpropanediamide;2-methylpropane
CID 168880647
5-cyano-1-(3-oxopropanoyl)-N-phenylpyrrolidine-3-carboxamide
CID 166487898
1-[2-[(2-chloro-5-phenylbenzoyl)-methylamino]acetyl]-5-cyano-N-(2-methylphenyl)pyrrolidine-3-carboxamide
CID 167074985
5-cyano-1-[2-[2-[(2,2-difluoro-3-methylbutanoyl)amino]propanoyl-methylamino]acetyl]-N-phenylpyrrolidine-3-carboxamide;2-methylpropane
CID 167446095

Frequently Asked Questions

What is the IUPAC name of 5-cyano-1-[2-[1-(4,6-dichloro-1H-indol-2-yl)ethenyl-methylamino]acetyl]-N-phenylpyrrolidine-3-carboxamide?
The IUPAC name of 5-cyano-1-[2-[1-(4,6-dichloro-1H-indol-2-yl)ethenyl-methylamino]acetyl]-N-phenylpyrrolidine-3-carboxamide (CID 167075309) is 5-cyano-1-[2-[1-(4,6-dichloro-1H-indol-2-yl)ethenyl-methylamino]acetyl]-N-phenylpyrrolidine-3-carboxamide.
What is the SMILES notation for 5-cyano-1-[2-[1-(4,6-dichloro-1H-indol-2-yl)ethenyl-methylamino]acetyl]-N-phenylpyrrolidine-3-carboxamide?
The canonical SMILES for 5-cyano-1-[2-[1-(4,6-dichloro-1H-indol-2-yl)ethenyl-methylamino]acetyl]-N-phenylpyrrolidine-3-carboxamide is C=C(c1cc2c(Cl)cc(Cl)cc2[nH]1)N(C)CC(=O)N1CC(C(=O)Nc2ccccc2)CC1C#N.
What is the InChIKey of 5-cyano-1-[2-[1-(4,6-dichloro-1H-indol-2-yl)ethenyl-methylamino]acetyl]-N-phenylpyrrolidine-3-carboxamide?
The InChIKey is AKOPZCPXSQSLSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23Cl2N5O2/c1-15(22-11-20-21(27)9-17(26)10-23(20)30-22)31(2)14-24(33)32-13-16(8-19(32)12-28)25(34)29-18-6-4-3-5-7-18/h3-7,9-11,16,19,30H,1,8,13-14H2,2H3,(H,29,34).
What are the key properties of 5-cyano-1-[2-[1-(4,6-dichloro-1H-indol-2-yl)ethenyl-methylamino]acetyl]-N-phenylpyrrolidine-3-carboxamide?
5-cyano-1-[2-[1-(4,6-dichloro-1H-indol-2-yl)ethenyl-methylamino]acetyl]-N-phenylpyrrolidine-3-carboxamide has a molecular weight of 496.40 g/mol, XLogP of 4.76, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyano-1-[2-[1-(4,6-dichloro-1H-indol-2-yl)ethenyl-methylamino]acetyl]-N-phenylpyrrolidine-3-carboxamide is sourced from PubChem (CID 167075309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).