2-[3-acetyl-5-(6-methyl-3-pyridinyl)indol-1-yl]-1-[(3R)-1-[3-(2-chlorophenyl)-2-fluorophenyl]-3-fluoropyrrolidin-1-ium-1-yl]ethanone

C34H29ClF2N3O2+ — CID 118341727

IUPAC2-[3-acetyl-5-(6-methyl-3-pyridinyl)indol-1-yl]-1-[(3R)-1-[3-(2-chlorophenyl)-2-fluorophenyl]-3-fluoropyrrolidin-1-ium-1-yl]ethanone
SMILESCC(=O)c1cn(CC(=O)[N+]2(c3cccc(-c4ccccc4Cl)c3F)CC[C@@H](F)C2)c2ccc(-c3ccc(C)nc3)cc12
InChIInChI=1S/C34H29ClF2N3O2/c1-21-10-11-24(17-38-21)23-12-13-31-28(16-23)29(22(2)41)18-39(31)19-33(42)40(15-14-25(36)20-40)32-9-5-7-27(34(32)37)26-6-3-4-8-30(26)35/h3-13,16-18,25H,14-15,19-20H2,1-2H3/q+1/t25-,40?/m1/s1
InChIKeyAWDVQSXNZQAIDP-OFHKGUOFSA-N
MW585.07 g/mol
LogP7.95
Rot. Bonds6

About 2-[3-acetyl-5-(6-methyl-3-pyridinyl)indol-1-yl]-1-[(3R)-1-[3-(2-chlorophenyl)-2-fluorophenyl]-3-fluoropyrrolidin-1-ium-1-yl]ethanone

2-[3-acetyl-5-(6-methyl-3-pyridinyl)indol-1-yl]-1-[(3R)-1-[3-(2-chlorophenyl)-2-fluorophenyl]-3-fluoropyrrolidin-1-ium-1-yl]ethanone (PubChem CID 118341727) has the molecular formula C34H29ClF2N3O2+ and a molecular weight of 585.07 g/mol. Its IUPAC name is 2-[3-acetyl-5-(6-methyl-3-pyridinyl)indol-1-yl]-1-[(3R)-1-[3-(2-chlorophenyl)-2-fluorophenyl]-3-fluoropyrrolidin-1-ium-1-yl]ethanone.

Molecular Properties

Compound Name2-[3-acetyl-5-(6-methyl-3-pyridinyl)indol-1-yl]-1-[(3R)-1-[3-(2-chlorophenyl)-2-fluorophenyl]-3-fluoropyrrolidin-1-ium-1-yl]ethanone
PubChem CID118341727
Molecular FormulaC34H29ClF2N3O2+
Molecular Weight585.07 g/mol
Exact Mass584.19
IUPAC Name2-[3-acetyl-5-(6-methyl-3-pyridinyl)indol-1-yl]-1-[(3R)-1-[3-(2-chlorophenyl)-2-fluorophenyl]-3-fluoropyrrolidin-1-ium-1-yl]ethanone
SMILESCC(=O)c1cn(CC(=O)[N+]2(c3cccc(-c4ccccc4Cl)c3F)CC[C@@H](F)C2)c2ccc(-c3ccc(C)nc3)cc12
InChIInChI=1S/C34H29ClF2N3O2/c1-21-10-11-24(17-38-21)23-12-13-31-28(16-23)29(22(2)41)18-39(31)19-33(42)40(15-14-25(36)20-40)32-9-5-7-27(34(32)37)26-6-3-4-8-30(26)35/h3-13,16-18,25H,14-15,19-20H2,1-2H3/q+1/t25-,40?/m1/s1
InChIKeyAWDVQSXNZQAIDP-OFHKGUOFSA-N
XLogP7.95
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.07
LogP ≤ 57.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3-acetyl-5-(6-methyl-3-pyridinyl)indol-1-yl]-1-[(3R)-1-[3-(2-chlorophenyl)-2-fluorophenyl]-3-fluoropyrrolidin-1-ium-1-yl]ethanone?
The IUPAC name of 2-[3-acetyl-5-(6-methyl-3-pyridinyl)indol-1-yl]-1-[(3R)-1-[3-(2-chlorophenyl)-2-fluorophenyl]-3-fluoropyrrolidin-1-ium-1-yl]ethanone (CID 118341727) is 2-[3-acetyl-5-(6-methyl-3-pyridinyl)indol-1-yl]-1-[(3R)-1-[3-(2-chlorophenyl)-2-fluorophenyl]-3-fluoropyrrolidin-1-ium-1-yl]ethanone.
What is the SMILES notation for 2-[3-acetyl-5-(6-methyl-3-pyridinyl)indol-1-yl]-1-[(3R)-1-[3-(2-chlorophenyl)-2-fluorophenyl]-3-fluoropyrrolidin-1-ium-1-yl]ethanone?
The canonical SMILES for 2-[3-acetyl-5-(6-methyl-3-pyridinyl)indol-1-yl]-1-[(3R)-1-[3-(2-chlorophenyl)-2-fluorophenyl]-3-fluoropyrrolidin-1-ium-1-yl]ethanone is CC(=O)c1cn(CC(=O)[N+]2(c3cccc(-c4ccccc4Cl)c3F)CC[C@@H](F)C2)c2ccc(-c3ccc(C)nc3)cc12.
What is the InChIKey of 2-[3-acetyl-5-(6-methyl-3-pyridinyl)indol-1-yl]-1-[(3R)-1-[3-(2-chlorophenyl)-2-fluorophenyl]-3-fluoropyrrolidin-1-ium-1-yl]ethanone?
The InChIKey is AWDVQSXNZQAIDP-OFHKGUOFSA-N. The full InChI is InChI=1S/C34H29ClF2N3O2/c1-21-10-11-24(17-38-21)23-12-13-31-28(16-23)29(22(2)41)18-39(31)19-33(42)40(15-14-25(36)20-40)32-9-5-7-27(34(32)37)26-6-3-4-8-30(26)35/h3-13,16-18,25H,14-15,19-20H2,1-2H3/q+1/t25-,40?/m1/s1.
What are the key properties of 2-[3-acetyl-5-(6-methyl-3-pyridinyl)indol-1-yl]-1-[(3R)-1-[3-(2-chlorophenyl)-2-fluorophenyl]-3-fluoropyrrolidin-1-ium-1-yl]ethanone?
2-[3-acetyl-5-(6-methyl-3-pyridinyl)indol-1-yl]-1-[(3R)-1-[3-(2-chlorophenyl)-2-fluorophenyl]-3-fluoropyrrolidin-1-ium-1-yl]ethanone has a molecular weight of 585.07 g/mol, XLogP of 7.95, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-acetyl-5-(6-methyl-3-pyridinyl)indol-1-yl]-1-[(3R)-1-[3-(2-chlorophenyl)-2-fluorophenyl]-3-fluoropyrrolidin-1-ium-1-yl]ethanone is sourced from PubChem (CID 118341727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).