2-(3-acetylindol-1-yl)-1-[(2S,4R)-2-[5-(6-chloro-2-pyridinyl)-1H-imidazol-2-yl]-4-fluoropyrrolidin-1-yl]ethanone

C24H21ClFN5O2 — CID 118329417

IUPAC2-(3-acetylindol-1-yl)-1-[(2S,4R)-2-[5-(6-chloro-2-pyridinyl)-1H-imidazol-2-yl]-4-fluoropyrrolidin-1-yl]ethanone
SMILESCC(=O)c1cn(CC(=O)N2C[C@H](F)C[C@H]2c2ncc(-c3cccc(Cl)n3)[nH]2)c2ccccc12
InChIInChI=1S/C24H21ClFN5O2/c1-14(32)17-12-30(20-7-3-2-5-16(17)20)13-23(33)31-11-15(26)9-21(31)24-27-10-19(29-24)18-6-4-8-22(25)28-18/h2-8,10,12,15,21H,9,11,13H2,1H3,(H,27,29)/t15-,21+/m1/s1
InChIKeySOQHRSUCJTXLRF-VFNWGFHPSA-N
MW465.92 g/mol
LogP4.59
Rot. Bonds5

About 2-(3-acetylindol-1-yl)-1-[(2S,4R)-2-[5-(6-chloro-2-pyridinyl)-1H-imidazol-2-yl]-4-fluoropyrrolidin-1-yl]ethanone

2-(3-acetylindol-1-yl)-1-[(2S,4R)-2-[5-(6-chloro-2-pyridinyl)-1H-imidazol-2-yl]-4-fluoropyrrolidin-1-yl]ethanone (PubChem CID 118329417) has the molecular formula C24H21ClFN5O2 and a molecular weight of 465.92 g/mol. Its IUPAC name is 2-(3-acetylindol-1-yl)-1-[(2S,4R)-2-[5-(6-chloro-2-pyridinyl)-1H-imidazol-2-yl]-4-fluoropyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(3-acetylindol-1-yl)-1-[(2S,4R)-2-[5-(6-chloro-2-pyridinyl)-1H-imidazol-2-yl]-4-fluoropyrrolidin-1-yl]ethanone
PubChem CID118329417
Molecular FormulaC24H21ClFN5O2
Molecular Weight465.92 g/mol
Exact Mass465.14
IUPAC Name2-(3-acetylindol-1-yl)-1-[(2S,4R)-2-[5-(6-chloro-2-pyridinyl)-1H-imidazol-2-yl]-4-fluoropyrrolidin-1-yl]ethanone
SMILESCC(=O)c1cn(CC(=O)N2C[C@H](F)C[C@H]2c2ncc(-c3cccc(Cl)n3)[nH]2)c2ccccc12
InChIInChI=1S/C24H21ClFN5O2/c1-14(32)17-12-30(20-7-3-2-5-16(17)20)13-23(33)31-11-15(26)9-21(31)24-27-10-19(29-24)18-6-4-8-22(25)28-18/h2-8,10,12,15,21H,9,11,13H2,1H3,(H,27,29)/t15-,21+/m1/s1
InChIKeySOQHRSUCJTXLRF-VFNWGFHPSA-N
XLogP4.59
TPSA83.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.92
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

(2S,4R)-N-(1-acetylindol-3-yl)-2-[5-(6-chloro-2-pyridinyl)-1H-imidazol-2-yl]-4-fluoropyrrolidine-1-carboxamide
CID 118329416
1-[2-(3-acetylindol-1-yl)acetyl]-N-[3-(2-chloro-3,4-difluorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide
CID 123785533
(2S,4R)-1-[2-(3-acetyl-5-pyridin-3-ylindol-1-yl)acetyl]-N-(6-chloro-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide
CID 161131415
3-[3-[(2S,4R)-1-[2-(3-acetylindol-1-yl)acetyl]-4-fluoropyrrolidin-2-yl]-3-oxopropyl]-5-chloro-4-fluorobenzoic acid
CID 160966203
(2S,4R)-1-[2-[3-acetyl-5-(5-fluoropyrimidin-2-yl)oxyindol-1-yl]acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide
CID 118324786
1-[(2R,3S,4S)-1-[2-(3-acetylindol-1-yl)acetyl]-3,4-difluoropyrrolidin-2-yl]-3-(3-chloro-2-fluorophenyl)propan-1-one
CID 159918024
(2S,4R)-1-[2-[3-acetyl-5-[2-(2-methoxyethylamino)pyrimidin-5-yl]indol-1-yl]acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide
CID 118323428
2-(3-acetylindol-1-yl)-1-(3-fluoro-4-methoxypyrrolidin-1-yl)ethanone
CID 141341446
methyl 5-[3-acetyl-1-[2-[(2S,4R)-2-[(6-bromo-2-pyridinyl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-5-yl]pyrimidine-2-carboxylate
CID 169052584
(2S,3S,4S)-1-[2-(3-acetylindol-1-yl)acetyl]-N-[1-(3-chlorophenyl)cyclopropyl]-4-fluoro-3-methoxypyrrolidine-2-carboxamide
CID 71042473
1-[2-[(2S,4R)-2-[3-(3-chloro-2-fluorophenyl)propanoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indole-3-carboxamide
CID 148885706
1-[2-(3-acetyl-7-cyclopropylindol-1-yl)acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide
CID 123295574

Frequently Asked Questions

What is the IUPAC name of 2-(3-acetylindol-1-yl)-1-[(2S,4R)-2-[5-(6-chloro-2-pyridinyl)-1H-imidazol-2-yl]-4-fluoropyrrolidin-1-yl]ethanone?
The IUPAC name of 2-(3-acetylindol-1-yl)-1-[(2S,4R)-2-[5-(6-chloro-2-pyridinyl)-1H-imidazol-2-yl]-4-fluoropyrrolidin-1-yl]ethanone (CID 118329417) is 2-(3-acetylindol-1-yl)-1-[(2S,4R)-2-[5-(6-chloro-2-pyridinyl)-1H-imidazol-2-yl]-4-fluoropyrrolidin-1-yl]ethanone.
What is the SMILES notation for 2-(3-acetylindol-1-yl)-1-[(2S,4R)-2-[5-(6-chloro-2-pyridinyl)-1H-imidazol-2-yl]-4-fluoropyrrolidin-1-yl]ethanone?
The canonical SMILES for 2-(3-acetylindol-1-yl)-1-[(2S,4R)-2-[5-(6-chloro-2-pyridinyl)-1H-imidazol-2-yl]-4-fluoropyrrolidin-1-yl]ethanone is CC(=O)c1cn(CC(=O)N2C[C@H](F)C[C@H]2c2ncc(-c3cccc(Cl)n3)[nH]2)c2ccccc12.
What is the InChIKey of 2-(3-acetylindol-1-yl)-1-[(2S,4R)-2-[5-(6-chloro-2-pyridinyl)-1H-imidazol-2-yl]-4-fluoropyrrolidin-1-yl]ethanone?
The InChIKey is SOQHRSUCJTXLRF-VFNWGFHPSA-N. The full InChI is InChI=1S/C24H21ClFN5O2/c1-14(32)17-12-30(20-7-3-2-5-16(17)20)13-23(33)31-11-15(26)9-21(31)24-27-10-19(29-24)18-6-4-8-22(25)28-18/h2-8,10,12,15,21H,9,11,13H2,1H3,(H,27,29)/t15-,21+/m1/s1.
What are the key properties of 2-(3-acetylindol-1-yl)-1-[(2S,4R)-2-[5-(6-chloro-2-pyridinyl)-1H-imidazol-2-yl]-4-fluoropyrrolidin-1-yl]ethanone?
2-(3-acetylindol-1-yl)-1-[(2S,4R)-2-[5-(6-chloro-2-pyridinyl)-1H-imidazol-2-yl]-4-fluoropyrrolidin-1-yl]ethanone has a molecular weight of 465.92 g/mol, XLogP of 4.59, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-acetylindol-1-yl)-1-[(2S,4R)-2-[5-(6-chloro-2-pyridinyl)-1H-imidazol-2-yl]-4-fluoropyrrolidin-1-yl]ethanone is sourced from PubChem (CID 118329417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).