(2S)-1-N-(1-carbamoyl-6-prop-2-enoxyindol-3-yl)-2-N-[(3-chloro-2-fluorophenyl)methyl]pyrrolidine-1,2-dicarboxamide

C25H25ClFN5O4 — CID 130322441

IUPAC(2S)-1-N-(1-carbamoyl-6-prop-2-enoxyindol-3-yl)-2-N-[(3-chloro-2-fluorophenyl)methyl]pyrrolidine-1,2-dicarboxamide
SMILESC=CCOc1ccc2c(NC(=O)N3CCC[C@H]3C(=O)NCc3cccc(Cl)c3F)cn(C(N)=O)c2c1
InChIInChI=1S/C25H25ClFN5O4/c1-2-11-36-16-8-9-17-19(14-32(24(28)34)21(17)12-16)30-25(35)31-10-4-7-20(31)23(33)29-13-15-5-3-6-18(26)22(15)27/h2-3,5-6,8-9,12,14,20H,1,4,7,10-11,13H2,(H2,28,34)(H,29,33)(H,30,35)/t20-/m0/s1
InChIKeyGPWMNPGSNWGHIW-FQEVSTJZSA-N
MW513.96 g/mol
LogP4.24
Rot. Bonds7

About (2S)-1-N-(1-carbamoyl-6-prop-2-enoxyindol-3-yl)-2-N-[(3-chloro-2-fluorophenyl)methyl]pyrrolidine-1,2-dicarboxamide

(2S)-1-N-(1-carbamoyl-6-prop-2-enoxyindol-3-yl)-2-N-[(3-chloro-2-fluorophenyl)methyl]pyrrolidine-1,2-dicarboxamide (PubChem CID 130322441) has the molecular formula C25H25ClFN5O4 and a molecular weight of 513.96 g/mol. Its IUPAC name is (2S)-1-N-(1-carbamoyl-6-prop-2-enoxyindol-3-yl)-2-N-[(3-chloro-2-fluorophenyl)methyl]pyrrolidine-1,2-dicarboxamide.

Molecular Properties

Compound Name(2S)-1-N-(1-carbamoyl-6-prop-2-enoxyindol-3-yl)-2-N-[(3-chloro-2-fluorophenyl)methyl]pyrrolidine-1,2-dicarboxamide
PubChem CID130322441
Molecular FormulaC25H25ClFN5O4
Molecular Weight513.96 g/mol
Exact Mass513.16
IUPAC Name(2S)-1-N-(1-carbamoyl-6-prop-2-enoxyindol-3-yl)-2-N-[(3-chloro-2-fluorophenyl)methyl]pyrrolidine-1,2-dicarboxamide
SMILESC=CCOc1ccc2c(NC(=O)N3CCC[C@H]3C(=O)NCc3cccc(Cl)c3F)cn(C(N)=O)c2c1
InChIInChI=1S/C25H25ClFN5O4/c1-2-11-36-16-8-9-17-19(14-32(24(28)34)21(17)12-16)30-25(35)31-10-4-7-20(31)23(33)29-13-15-5-3-6-18(26)22(15)27/h2-3,5-6,8-9,12,14,20H,1,4,7,10-11,13H2,(H2,28,34)(H,29,33)(H,30,35)/t20-/m0/s1
InChIKeyGPWMNPGSNWGHIW-FQEVSTJZSA-N
XLogP4.24
TPSA118.69 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.96
LogP ≤ 54.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(2S)-1-N-(1-carbamoylindol-3-yl)-2-N-[[3-chloro-5-(diethylamino)-2-fluorophenyl]methyl]pyrrolidine-1,2-dicarboxamide
CID 130322399
(2S)-1-N-(1-carbamoylindol-3-yl)-2-N-[[3-chloro-5-[[2-(dimethylamino)ethyl-methylamino]methyl]-2-fluorophenyl]methyl]pyrrolidine-1,2-dicarboxamide
CID 130322318
(2S)-1-N-(1-carbamoylindol-3-yl)-2-N-[[3-chloro-2-fluoro-5-[(4-methoxypiperidin-1-yl)methyl]phenyl]methyl]pyrrolidine-1,2-dicarboxamide
CID 130322319
(2S)-1-N-(1-carbamoylindol-3-yl)-2-N-[(3-chloro-2-fluorophenyl)methyl]-4,4-dimethoxypyrrolidine-1,2-dicarboxamide
CID 89216505
(2S)-2-N-(1-acetylindol-3-yl)-1-N-[(3-chloro-2-fluorophenyl)methyl]pyrrolidine-1,2-dicarboxamide
CID 134202795
methyl 2-[3-carbamoyl-1-[2-[2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]pyrrolidin-1-yl]-2-oxoethyl]indol-6-yl]oxyacetate
CID 123234145
(2S,4S)-1-N-(1-carbamoylindol-3-yl)-2-N-[(3-chloro-2-fluorophenyl)methyl]-4-(dimethylamino)-3-methylidenepyrrolidine-1,2-dicarboxamide
CID 130322772
[3-acetyl-1-[2-[(2S)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]pyrrolidin-1-yl]-2-oxoethyl]indol-6-yl]oxymethylphosphonic acid
CID 129106692
(2R,3S,4R)-4-acetamido-1-N-(1-carbamoylindol-3-yl)-2-N-[(3-chloro-2-fluorophenyl)methyl]-3-fluoropyrrolidine-1,2-dicarboxamide
CID 71042441
(2S)-1-[2-[3-acetyl-6-(tert-butylsulfamoylmethoxy)indol-1-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]pyrrolidine-2-carboxamide
CID 130327918
(2S)-N-[(3-chloro-2-fluorophenyl)methyl]-1-ethylpyrrolidine-2-carboxamide
CID 131911519
1-[2-[3-acetyl-5-(pyridin-2-ylmethoxy)indol-1-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]pyrrolidine-2-carboxamide
CID 123358984

Frequently Asked Questions

What is the IUPAC name of (2S)-1-N-(1-carbamoyl-6-prop-2-enoxyindol-3-yl)-2-N-[(3-chloro-2-fluorophenyl)methyl]pyrrolidine-1,2-dicarboxamide?
The IUPAC name of (2S)-1-N-(1-carbamoyl-6-prop-2-enoxyindol-3-yl)-2-N-[(3-chloro-2-fluorophenyl)methyl]pyrrolidine-1,2-dicarboxamide (CID 130322441) is (2S)-1-N-(1-carbamoyl-6-prop-2-enoxyindol-3-yl)-2-N-[(3-chloro-2-fluorophenyl)methyl]pyrrolidine-1,2-dicarboxamide.
What is the SMILES notation for (2S)-1-N-(1-carbamoyl-6-prop-2-enoxyindol-3-yl)-2-N-[(3-chloro-2-fluorophenyl)methyl]pyrrolidine-1,2-dicarboxamide?
The canonical SMILES for (2S)-1-N-(1-carbamoyl-6-prop-2-enoxyindol-3-yl)-2-N-[(3-chloro-2-fluorophenyl)methyl]pyrrolidine-1,2-dicarboxamide is C=CCOc1ccc2c(NC(=O)N3CCC[C@H]3C(=O)NCc3cccc(Cl)c3F)cn(C(N)=O)c2c1.
What is the InChIKey of (2S)-1-N-(1-carbamoyl-6-prop-2-enoxyindol-3-yl)-2-N-[(3-chloro-2-fluorophenyl)methyl]pyrrolidine-1,2-dicarboxamide?
The InChIKey is GPWMNPGSNWGHIW-FQEVSTJZSA-N. The full InChI is InChI=1S/C25H25ClFN5O4/c1-2-11-36-16-8-9-17-19(14-32(24(28)34)21(17)12-16)30-25(35)31-10-4-7-20(31)23(33)29-13-15-5-3-6-18(26)22(15)27/h2-3,5-6,8-9,12,14,20H,1,4,7,10-11,13H2,(H2,28,34)(H,29,33)(H,30,35)/t20-/m0/s1.
What are the key properties of (2S)-1-N-(1-carbamoyl-6-prop-2-enoxyindol-3-yl)-2-N-[(3-chloro-2-fluorophenyl)methyl]pyrrolidine-1,2-dicarboxamide?
(2S)-1-N-(1-carbamoyl-6-prop-2-enoxyindol-3-yl)-2-N-[(3-chloro-2-fluorophenyl)methyl]pyrrolidine-1,2-dicarboxamide has a molecular weight of 513.96 g/mol, XLogP of 4.24, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-N-(1-carbamoyl-6-prop-2-enoxyindol-3-yl)-2-N-[(3-chloro-2-fluorophenyl)methyl]pyrrolidine-1,2-dicarboxamide is sourced from PubChem (CID 130322441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).