6-bromo-1-[2-[(2S)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-5-fluoroindole-3-carboxamide

C23H20BrClF2N4O3 — CID 130322817

IUPAC6-bromo-1-[2-[(2S)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-5-fluoroindole-3-carboxamide
SMILESNC(=O)c1cn(CC(=O)N2CCC[C@H]2C(=O)NCc2cccc(Cl)c2F)c2cc(Br)c(F)cc12
InChIInChI=1S/C23H20BrClF2N4O3/c24-15-8-19-13(7-17(15)26)14(22(28)33)10-30(19)11-20(32)31-6-2-5-18(31)23(34)29-9-12-3-1-4-16(25)21(12)27/h1,3-4,7-8,10,18H,2,5-6,9,11H2,(H2,28,33)(H,29,34)/t18-/m0/s1
InChIKeyOTFPVTQFMBEARU-SFHVURJKSA-N
MW553.79 g/mol
LogP3.74
Rot. Bonds6

About 6-bromo-1-[2-[(2S)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-5-fluoroindole-3-carboxamide

6-bromo-1-[2-[(2S)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-5-fluoroindole-3-carboxamide (PubChem CID 130322817) has the molecular formula C23H20BrClF2N4O3 and a molecular weight of 553.79 g/mol. Its IUPAC name is 6-bromo-1-[2-[(2S)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-5-fluoroindole-3-carboxamide.

Molecular Properties

Compound Name6-bromo-1-[2-[(2S)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-5-fluoroindole-3-carboxamide
PubChem CID130322817
Molecular FormulaC23H20BrClF2N4O3
Molecular Weight553.79 g/mol
Exact Mass552.04
IUPAC Name6-bromo-1-[2-[(2S)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-5-fluoroindole-3-carboxamide
SMILESNC(=O)c1cn(CC(=O)N2CCC[C@H]2C(=O)NCc2cccc(Cl)c2F)c2cc(Br)c(F)cc12
InChIInChI=1S/C23H20BrClF2N4O3/c24-15-8-19-13(7-17(15)26)14(22(28)33)10-30(19)11-20(32)31-6-2-5-18(31)23(34)29-9-12-3-1-4-16(25)21(12)27/h1,3-4,7-8,10,18H,2,5-6,9,11H2,(H2,28,33)(H,29,34)/t18-/m0/s1
InChIKeyOTFPVTQFMBEARU-SFHVURJKSA-N
XLogP3.74
TPSA97.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.79
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-1-[2-[(2S)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-5-fluoroindole-3-carboxamide?
The IUPAC name of 6-bromo-1-[2-[(2S)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-5-fluoroindole-3-carboxamide (CID 130322817) is 6-bromo-1-[2-[(2S)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-5-fluoroindole-3-carboxamide.
What is the SMILES notation for 6-bromo-1-[2-[(2S)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-5-fluoroindole-3-carboxamide?
The canonical SMILES for 6-bromo-1-[2-[(2S)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-5-fluoroindole-3-carboxamide is NC(=O)c1cn(CC(=O)N2CCC[C@H]2C(=O)NCc2cccc(Cl)c2F)c2cc(Br)c(F)cc12.
What is the InChIKey of 6-bromo-1-[2-[(2S)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-5-fluoroindole-3-carboxamide?
The InChIKey is OTFPVTQFMBEARU-SFHVURJKSA-N. The full InChI is InChI=1S/C23H20BrClF2N4O3/c24-15-8-19-13(7-17(15)26)14(22(28)33)10-30(19)11-20(32)31-6-2-5-18(31)23(34)29-9-12-3-1-4-16(25)21(12)27/h1,3-4,7-8,10,18H,2,5-6,9,11H2,(H2,28,33)(H,29,34)/t18-/m0/s1.
What are the key properties of 6-bromo-1-[2-[(2S)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-5-fluoroindole-3-carboxamide?
6-bromo-1-[2-[(2S)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-5-fluoroindole-3-carboxamide has a molecular weight of 553.79 g/mol, XLogP of 3.74, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-1-[2-[(2S)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-5-fluoroindole-3-carboxamide is sourced from PubChem (CID 130322817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).