N-[(2S,3R)-4-(dimethylamino)-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-5-fluoro-1H-indole-2-carboxamide

C21H22FN3O3 — CID 10572026

IUPACN-[(2S,3R)-4-(dimethylamino)-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-5-fluoro-1H-indole-2-carboxamide
SMILESCN(C)C(=O)[C@H](O)[C@H](Cc1ccccc1)NC(=O)c1cc2cc(F)ccc2[nH]1
InChIInChI=1S/C21H22FN3O3/c1-25(2)21(28)19(26)17(10-13-6-4-3-5-7-13)24-20(27)18-12-14-11-15(22)8-9-16(14)23-18/h3-9,11-12,17,19,23,26H,10H2,1-2H3,(H,24,27)/t17-,19+/m0/s1
InChIKeyPFPGCCFOJGKUAH-PKOBYXMFSA-N
MW383.42 g/mol
LogP2.10
Rot. Bonds6

About N-[(2S,3R)-4-(dimethylamino)-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-5-fluoro-1H-indole-2-carboxamide

N-[(2S,3R)-4-(dimethylamino)-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-5-fluoro-1H-indole-2-carboxamide (PubChem CID 10572026) has the molecular formula C21H22FN3O3 and a molecular weight of 383.42 g/mol. Its IUPAC name is N-[(2S,3R)-4-(dimethylamino)-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-5-fluoro-1H-indole-2-carboxamide.

Molecular Properties

Compound NameN-[(2S,3R)-4-(dimethylamino)-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-5-fluoro-1H-indole-2-carboxamide
PubChem CID10572026
Molecular FormulaC21H22FN3O3
Molecular Weight383.42 g/mol
Exact Mass383.16
IUPAC NameN-[(2S,3R)-4-(dimethylamino)-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-5-fluoro-1H-indole-2-carboxamide
SMILESCN(C)C(=O)[C@H](O)[C@H](Cc1ccccc1)NC(=O)c1cc2cc(F)ccc2[nH]1
InChIInChI=1S/C21H22FN3O3/c1-25(2)21(28)19(26)17(10-13-6-4-3-5-7-13)24-20(27)18-12-14-11-15(22)8-9-16(14)23-18/h3-9,11-12,17,19,23,26H,10H2,1-2H3,(H,24,27)/t17-,19+/m0/s1
InChIKeyPFPGCCFOJGKUAH-PKOBYXMFSA-N
XLogP2.10
TPSA85.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.42
LogP ≤ 52.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze N-[(2S,3R)-4-(dimethylamino)-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-5-fluoro-1H-indole-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3R)-4-(dimethylamino)-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-5-fluoro-1H-indole-2-carboxamide?
The IUPAC name of N-[(2S,3R)-4-(dimethylamino)-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-5-fluoro-1H-indole-2-carboxamide (CID 10572026) is N-[(2S,3R)-4-(dimethylamino)-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-5-fluoro-1H-indole-2-carboxamide.
What is the SMILES notation for N-[(2S,3R)-4-(dimethylamino)-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-5-fluoro-1H-indole-2-carboxamide?
The canonical SMILES for N-[(2S,3R)-4-(dimethylamino)-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-5-fluoro-1H-indole-2-carboxamide is CN(C)C(=O)[C@H](O)[C@H](Cc1ccccc1)NC(=O)c1cc2cc(F)ccc2[nH]1.
What is the InChIKey of N-[(2S,3R)-4-(dimethylamino)-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-5-fluoro-1H-indole-2-carboxamide?
The InChIKey is PFPGCCFOJGKUAH-PKOBYXMFSA-N. The full InChI is InChI=1S/C21H22FN3O3/c1-25(2)21(28)19(26)17(10-13-6-4-3-5-7-13)24-20(27)18-12-14-11-15(22)8-9-16(14)23-18/h3-9,11-12,17,19,23,26H,10H2,1-2H3,(H,24,27)/t17-,19+/m0/s1.
What are the key properties of N-[(2S,3R)-4-(dimethylamino)-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-5-fluoro-1H-indole-2-carboxamide?
N-[(2S,3R)-4-(dimethylamino)-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-5-fluoro-1H-indole-2-carboxamide has a molecular weight of 383.42 g/mol, XLogP of 2.10, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3R)-4-(dimethylamino)-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-5-fluoro-1H-indole-2-carboxamide is sourced from PubChem (CID 10572026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).