3-(5,6-difluoro-2-phenyl-1H-indol-3-yl)-N-[(3S,4R)-4-hydroxy-2-oxopyrrolidin-3-yl]propanamide

C21H19F2N3O3 — CID 154961808

IUPAC3-(5,6-difluoro-2-phenyl-1H-indol-3-yl)-N-[(3S,4R)-4-hydroxy-2-oxopyrrolidin-3-yl]propanamide
SMILESO=C(CCc1c(-c2ccccc2)[nH]c2cc(F)c(F)cc12)N[C@@H]1C(=O)NC[C@H]1O
InChIInChI=1S/C21H19F2N3O3/c22-14-8-13-12(6-7-18(28)26-20-17(27)10-24-21(20)29)19(11-4-2-1-3-5-11)25-16(13)9-15(14)23/h1-5,8-9,17,20,25,27H,6-7,10H2,(H,24,29)(H,26,28)/t17-,20+/m1/s1
InChIKeyOLCNCVPOHSMJCH-XLIONFOSSA-N
MW399.40 g/mol
LogP2.02
Rot. Bonds5

About 3-(5,6-difluoro-2-phenyl-1H-indol-3-yl)-N-[(3S,4R)-4-hydroxy-2-oxopyrrolidin-3-yl]propanamide

3-(5,6-difluoro-2-phenyl-1H-indol-3-yl)-N-[(3S,4R)-4-hydroxy-2-oxopyrrolidin-3-yl]propanamide (PubChem CID 154961808) has the molecular formula C21H19F2N3O3 and a molecular weight of 399.40 g/mol. Its IUPAC name is 3-(5,6-difluoro-2-phenyl-1H-indol-3-yl)-N-[(3S,4R)-4-hydroxy-2-oxopyrrolidin-3-yl]propanamide.

Molecular Properties

Compound Name3-(5,6-difluoro-2-phenyl-1H-indol-3-yl)-N-[(3S,4R)-4-hydroxy-2-oxopyrrolidin-3-yl]propanamide
PubChem CID154961808
Molecular FormulaC21H19F2N3O3
Molecular Weight399.40 g/mol
Exact Mass399.14
IUPAC Name3-(5,6-difluoro-2-phenyl-1H-indol-3-yl)-N-[(3S,4R)-4-hydroxy-2-oxopyrrolidin-3-yl]propanamide
SMILESO=C(CCc1c(-c2ccccc2)[nH]c2cc(F)c(F)cc12)N[C@@H]1C(=O)NC[C@H]1O
InChIInChI=1S/C21H19F2N3O3/c22-14-8-13-12(6-7-18(28)26-20-17(27)10-24-21(20)29)19(11-4-2-1-3-5-11)25-16(13)9-15(14)23/h1-5,8-9,17,20,25,27H,6-7,10H2,(H,24,29)(H,26,28)/t17-,20+/m1/s1
InChIKeyOLCNCVPOHSMJCH-XLIONFOSSA-N
XLogP2.02
TPSA94.22 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.40
LogP ≤ 52.02
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(5,6-difluoro-2-phenyl-1H-indol-3-yl)-N-[(3S,4R)-4-hydroxy-2-oxopyrrolidin-3-yl]propanamide?
The IUPAC name of 3-(5,6-difluoro-2-phenyl-1H-indol-3-yl)-N-[(3S,4R)-4-hydroxy-2-oxopyrrolidin-3-yl]propanamide (CID 154961808) is 3-(5,6-difluoro-2-phenyl-1H-indol-3-yl)-N-[(3S,4R)-4-hydroxy-2-oxopyrrolidin-3-yl]propanamide.
What is the SMILES notation for 3-(5,6-difluoro-2-phenyl-1H-indol-3-yl)-N-[(3S,4R)-4-hydroxy-2-oxopyrrolidin-3-yl]propanamide?
The canonical SMILES for 3-(5,6-difluoro-2-phenyl-1H-indol-3-yl)-N-[(3S,4R)-4-hydroxy-2-oxopyrrolidin-3-yl]propanamide is O=C(CCc1c(-c2ccccc2)[nH]c2cc(F)c(F)cc12)N[C@@H]1C(=O)NC[C@H]1O.
What is the InChIKey of 3-(5,6-difluoro-2-phenyl-1H-indol-3-yl)-N-[(3S,4R)-4-hydroxy-2-oxopyrrolidin-3-yl]propanamide?
The InChIKey is OLCNCVPOHSMJCH-XLIONFOSSA-N. The full InChI is InChI=1S/C21H19F2N3O3/c22-14-8-13-12(6-7-18(28)26-20-17(27)10-24-21(20)29)19(11-4-2-1-3-5-11)25-16(13)9-15(14)23/h1-5,8-9,17,20,25,27H,6-7,10H2,(H,24,29)(H,26,28)/t17-,20+/m1/s1.
What are the key properties of 3-(5,6-difluoro-2-phenyl-1H-indol-3-yl)-N-[(3S,4R)-4-hydroxy-2-oxopyrrolidin-3-yl]propanamide?
3-(5,6-difluoro-2-phenyl-1H-indol-3-yl)-N-[(3S,4R)-4-hydroxy-2-oxopyrrolidin-3-yl]propanamide has a molecular weight of 399.40 g/mol, XLogP of 2.02, 5 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5,6-difluoro-2-phenyl-1H-indol-3-yl)-N-[(3S,4R)-4-hydroxy-2-oxopyrrolidin-3-yl]propanamide is sourced from PubChem (CID 154961808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).