1-[2-[(2S,4R)-4-fluoro-2-(3-phenylpropylcarbamoyl)pyrrolidin-1-yl]-2-oxoethyl]-3-(1-hydroxyethyl)indole-5-carboxylic acid

C27H30FN3O5 — CID 126638856

IUPAC1-[2-[(2S,4R)-4-fluoro-2-(3-phenylpropylcarbamoyl)pyrrolidin-1-yl]-2-oxoethyl]-3-(1-hydroxyethyl)indole-5-carboxylic acid
SMILESCC(O)c1cn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)NCCCc2ccccc2)c2ccc(C(=O)O)cc12
InChIInChI=1S/C27H30FN3O5/c1-17(32)22-15-30(23-10-9-19(27(35)36)12-21(22)23)16-25(33)31-14-20(28)13-24(31)26(34)29-11-5-8-18-6-3-2-4-7-18/h2-4,6-7,9-10,12,15,17,20,24,32H,5,8,11,13-14,16H2,1H3,(H,29,34)(H,35,36)/t17?,20-,24+/m1/s1
InChIKeyGNNXENRZLSFKHT-MDTUAIDCSA-N
MW495.55 g/mol
LogP3.08
Rot. Bonds9

About 1-[2-[(2S,4R)-4-fluoro-2-(3-phenylpropylcarbamoyl)pyrrolidin-1-yl]-2-oxoethyl]-3-(1-hydroxyethyl)indole-5-carboxylic acid

1-[2-[(2S,4R)-4-fluoro-2-(3-phenylpropylcarbamoyl)pyrrolidin-1-yl]-2-oxoethyl]-3-(1-hydroxyethyl)indole-5-carboxylic acid (PubChem CID 126638856) has the molecular formula C27H30FN3O5 and a molecular weight of 495.55 g/mol. Its IUPAC name is 1-[2-[(2S,4R)-4-fluoro-2-(3-phenylpropylcarbamoyl)pyrrolidin-1-yl]-2-oxoethyl]-3-(1-hydroxyethyl)indole-5-carboxylic acid.

Molecular Properties

Compound Name1-[2-[(2S,4R)-4-fluoro-2-(3-phenylpropylcarbamoyl)pyrrolidin-1-yl]-2-oxoethyl]-3-(1-hydroxyethyl)indole-5-carboxylic acid
PubChem CID126638856
Molecular FormulaC27H30FN3O5
Molecular Weight495.55 g/mol
Exact Mass495.22
IUPAC Name1-[2-[(2S,4R)-4-fluoro-2-(3-phenylpropylcarbamoyl)pyrrolidin-1-yl]-2-oxoethyl]-3-(1-hydroxyethyl)indole-5-carboxylic acid
SMILESCC(O)c1cn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)NCCCc2ccccc2)c2ccc(C(=O)O)cc12
InChIInChI=1S/C27H30FN3O5/c1-17(32)22-15-30(23-10-9-19(27(35)36)12-21(22)23)16-25(33)31-14-20(28)13-24(31)26(34)29-11-5-8-18-6-3-2-4-7-18/h2-4,6-7,9-10,12,15,17,20,24,32H,5,8,11,13-14,16H2,1H3,(H,29,34)(H,35,36)/t17?,20-,24+/m1/s1
InChIKeyGNNXENRZLSFKHT-MDTUAIDCSA-N
XLogP3.08
TPSA111.87 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.55
LogP ≤ 53.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[(2S,4R)-4-fluoro-2-(3-phenylpropylcarbamoyl)pyrrolidin-1-yl]-2-oxoethyl]-3-(1-hydroxyethyl)indole-5-carboxylic acid?
The IUPAC name of 1-[2-[(2S,4R)-4-fluoro-2-(3-phenylpropylcarbamoyl)pyrrolidin-1-yl]-2-oxoethyl]-3-(1-hydroxyethyl)indole-5-carboxylic acid (CID 126638856) is 1-[2-[(2S,4R)-4-fluoro-2-(3-phenylpropylcarbamoyl)pyrrolidin-1-yl]-2-oxoethyl]-3-(1-hydroxyethyl)indole-5-carboxylic acid.
What is the SMILES notation for 1-[2-[(2S,4R)-4-fluoro-2-(3-phenylpropylcarbamoyl)pyrrolidin-1-yl]-2-oxoethyl]-3-(1-hydroxyethyl)indole-5-carboxylic acid?
The canonical SMILES for 1-[2-[(2S,4R)-4-fluoro-2-(3-phenylpropylcarbamoyl)pyrrolidin-1-yl]-2-oxoethyl]-3-(1-hydroxyethyl)indole-5-carboxylic acid is CC(O)c1cn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)NCCCc2ccccc2)c2ccc(C(=O)O)cc12.
What is the InChIKey of 1-[2-[(2S,4R)-4-fluoro-2-(3-phenylpropylcarbamoyl)pyrrolidin-1-yl]-2-oxoethyl]-3-(1-hydroxyethyl)indole-5-carboxylic acid?
The InChIKey is GNNXENRZLSFKHT-MDTUAIDCSA-N. The full InChI is InChI=1S/C27H30FN3O5/c1-17(32)22-15-30(23-10-9-19(27(35)36)12-21(22)23)16-25(33)31-14-20(28)13-24(31)26(34)29-11-5-8-18-6-3-2-4-7-18/h2-4,6-7,9-10,12,15,17,20,24,32H,5,8,11,13-14,16H2,1H3,(H,29,34)(H,35,36)/t17?,20-,24+/m1/s1.
What are the key properties of 1-[2-[(2S,4R)-4-fluoro-2-(3-phenylpropylcarbamoyl)pyrrolidin-1-yl]-2-oxoethyl]-3-(1-hydroxyethyl)indole-5-carboxylic acid?
1-[2-[(2S,4R)-4-fluoro-2-(3-phenylpropylcarbamoyl)pyrrolidin-1-yl]-2-oxoethyl]-3-(1-hydroxyethyl)indole-5-carboxylic acid has a molecular weight of 495.55 g/mol, XLogP of 3.08, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(2S,4R)-4-fluoro-2-(3-phenylpropylcarbamoyl)pyrrolidin-1-yl]-2-oxoethyl]-3-(1-hydroxyethyl)indole-5-carboxylic acid is sourced from PubChem (CID 126638856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).