3-[2-[2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-1-oxooctadecan-2-yl]-1H-indole-5-carboxylic acid

C39H52ClF2N3O4 — CID 118324235

IUPAC3-[2-[2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-1-oxooctadecan-2-yl]-1H-indole-5-carboxylic acid
SMILESCCCCCCCCCCCCCCCCC(C=O)(c1c[nH]c2ccc(C(=O)O)cc12)N1CC(F)CC1C(=O)NCc1cccc(Cl)c1F
InChIInChI=1S/C39H52ClF2N3O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-21-39(27-46,32-25-43-34-20-19-28(38(48)49)22-31(32)34)45-26-30(41)23-35(45)37(47)44-24-29-17-16-18-33(40)36(29)42/h16-20,22,25,27,30,35,43H,2-15,21,23-24,26H2,1H3,(H,44,47)(H,48,49)
InChIKeyXLFGCVOJDLLAEU-UHFFFAOYSA-N
MW700.31 g/mol
LogP9.65
Rot. Bonds22

About 3-[2-[2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-1-oxooctadecan-2-yl]-1H-indole-5-carboxylic acid

3-[2-[2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-1-oxooctadecan-2-yl]-1H-indole-5-carboxylic acid (PubChem CID 118324235) has the molecular formula C39H52ClF2N3O4 and a molecular weight of 700.31 g/mol. Its IUPAC name is 3-[2-[2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-1-oxooctadecan-2-yl]-1H-indole-5-carboxylic acid.

Molecular Properties

Compound Name3-[2-[2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-1-oxooctadecan-2-yl]-1H-indole-5-carboxylic acid
PubChem CID118324235
Molecular FormulaC39H52ClF2N3O4
Molecular Weight700.31 g/mol
Exact Mass699.36
IUPAC Name3-[2-[2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-1-oxooctadecan-2-yl]-1H-indole-5-carboxylic acid
SMILESCCCCCCCCCCCCCCCCC(C=O)(c1c[nH]c2ccc(C(=O)O)cc12)N1CC(F)CC1C(=O)NCc1cccc(Cl)c1F
InChIInChI=1S/C39H52ClF2N3O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-21-39(27-46,32-25-43-34-20-19-28(38(48)49)22-31(32)34)45-26-30(41)23-35(45)37(47)44-24-29-17-16-18-33(40)36(29)42/h16-20,22,25,27,30,35,43H,2-15,21,23-24,26H2,1H3,(H,44,47)(H,48,49)
InChIKeyXLFGCVOJDLLAEU-UHFFFAOYSA-N
XLogP9.65
TPSA102.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds22
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500700.31
LogP ≤ 59.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-1-oxooctadecan-2-yl]-1H-indole-5-carboxylic acid?
The IUPAC name of 3-[2-[2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-1-oxooctadecan-2-yl]-1H-indole-5-carboxylic acid (CID 118324235) is 3-[2-[2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-1-oxooctadecan-2-yl]-1H-indole-5-carboxylic acid.
What is the SMILES notation for 3-[2-[2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-1-oxooctadecan-2-yl]-1H-indole-5-carboxylic acid?
The canonical SMILES for 3-[2-[2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-1-oxooctadecan-2-yl]-1H-indole-5-carboxylic acid is CCCCCCCCCCCCCCCCC(C=O)(c1c[nH]c2ccc(C(=O)O)cc12)N1CC(F)CC1C(=O)NCc1cccc(Cl)c1F.
What is the InChIKey of 3-[2-[2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-1-oxooctadecan-2-yl]-1H-indole-5-carboxylic acid?
The InChIKey is XLFGCVOJDLLAEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H52ClF2N3O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-21-39(27-46,32-25-43-34-20-19-28(38(48)49)22-31(32)34)45-26-30(41)23-35(45)37(47)44-24-29-17-16-18-33(40)36(29)42/h16-20,22,25,27,30,35,43H,2-15,21,23-24,26H2,1H3,(H,44,47)(H,48,49).
What are the key properties of 3-[2-[2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-1-oxooctadecan-2-yl]-1H-indole-5-carboxylic acid?
3-[2-[2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-1-oxooctadecan-2-yl]-1H-indole-5-carboxylic acid has a molecular weight of 700.31 g/mol, XLogP of 9.65, 22 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-1-oxooctadecan-2-yl]-1H-indole-5-carboxylic acid is sourced from PubChem (CID 118324235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).