(2S,4R)-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoro-1-[2-(3-formyl-5-methoxyindol-1-yl)acetyl]pyrrolidine-2-carboxamide

C24H22ClF2N3O4 — CID 88921977

IUPAC(2S,4R)-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoro-1-[2-(3-formyl-5-methoxyindol-1-yl)acetyl]pyrrolidine-2-carboxamide
SMILESCOc1ccc2c(c1)c(C=O)cn2CC(=O)N1C[C@H](F)C[C@H]1C(=O)NCc1cccc(Cl)c1F
InChIInChI=1S/C24H22ClF2N3O4/c1-34-17-5-6-20-18(8-17)15(13-31)10-29(20)12-22(32)30-11-16(26)7-21(30)24(33)28-9-14-3-2-4-19(25)23(14)27/h2-6,8,10,13,16,21H,7,9,11-12H2,1H3,(H,28,33)/t16-,21+/m1/s1
InChIKeyBWGFEUSHUWIRKE-IERDGZPVSA-N
MW489.91 g/mol
LogP3.51
Rot. Bonds7

About (2S,4R)-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoro-1-[2-(3-formyl-5-methoxyindol-1-yl)acetyl]pyrrolidine-2-carboxamide

(2S,4R)-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoro-1-[2-(3-formyl-5-methoxyindol-1-yl)acetyl]pyrrolidine-2-carboxamide (PubChem CID 88921977) has the molecular formula C24H22ClF2N3O4 and a molecular weight of 489.91 g/mol. Its IUPAC name is (2S,4R)-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoro-1-[2-(3-formyl-5-methoxyindol-1-yl)acetyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoro-1-[2-(3-formyl-5-methoxyindol-1-yl)acetyl]pyrrolidine-2-carboxamide
PubChem CID88921977
Molecular FormulaC24H22ClF2N3O4
Molecular Weight489.91 g/mol
Exact Mass489.13
IUPAC Name(2S,4R)-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoro-1-[2-(3-formyl-5-methoxyindol-1-yl)acetyl]pyrrolidine-2-carboxamide
SMILESCOc1ccc2c(c1)c(C=O)cn2CC(=O)N1C[C@H](F)C[C@H]1C(=O)NCc1cccc(Cl)c1F
InChIInChI=1S/C24H22ClF2N3O4/c1-34-17-5-6-20-18(8-17)15(13-31)10-29(20)12-22(32)30-11-16(26)7-21(30)24(33)28-9-14-3-2-4-19(25)23(14)27/h2-6,8,10,13,16,21H,7,9,11-12H2,1H3,(H,28,33)/t16-,21+/m1/s1
InChIKeyBWGFEUSHUWIRKE-IERDGZPVSA-N
XLogP3.51
TPSA80.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.91
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoro-1-[2-(3-formyl-5-methoxyindol-1-yl)acetyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoro-1-[2-(3-formyl-5-methoxyindol-1-yl)acetyl]pyrrolidine-2-carboxamide (CID 88921977) is (2S,4R)-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoro-1-[2-(3-formyl-5-methoxyindol-1-yl)acetyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoro-1-[2-(3-formyl-5-methoxyindol-1-yl)acetyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoro-1-[2-(3-formyl-5-methoxyindol-1-yl)acetyl]pyrrolidine-2-carboxamide is COc1ccc2c(c1)c(C=O)cn2CC(=O)N1C[C@H](F)C[C@H]1C(=O)NCc1cccc(Cl)c1F.
What is the InChIKey of (2S,4R)-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoro-1-[2-(3-formyl-5-methoxyindol-1-yl)acetyl]pyrrolidine-2-carboxamide?
The InChIKey is BWGFEUSHUWIRKE-IERDGZPVSA-N. The full InChI is InChI=1S/C24H22ClF2N3O4/c1-34-17-5-6-20-18(8-17)15(13-31)10-29(20)12-22(32)30-11-16(26)7-21(30)24(33)28-9-14-3-2-4-19(25)23(14)27/h2-6,8,10,13,16,21H,7,9,11-12H2,1H3,(H,28,33)/t16-,21+/m1/s1.
What are the key properties of (2S,4R)-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoro-1-[2-(3-formyl-5-methoxyindol-1-yl)acetyl]pyrrolidine-2-carboxamide?
(2S,4R)-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoro-1-[2-(3-formyl-5-methoxyindol-1-yl)acetyl]pyrrolidine-2-carboxamide has a molecular weight of 489.91 g/mol, XLogP of 3.51, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoro-1-[2-(3-formyl-5-methoxyindol-1-yl)acetyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 88921977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).