2-[3-acetyl-5-(2-fluoro-4-pyridinyl)indol-1-yl]-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-propan-2-ylacetamide

C29H27ClF2N4O3 — CID 130299868

IUPAC2-[3-acetyl-5-(2-fluoro-4-pyridinyl)indol-1-yl]-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-propan-2-ylacetamide
SMILESCC(=O)c1cn(CC(=O)N(CC(=O)NCc2cccc(Cl)c2F)C(C)C)c2ccc(-c3ccnc(F)c3)cc12
InChIInChI=1S/C29H27ClF2N4O3/c1-17(2)36(15-27(38)34-13-21-5-4-6-24(30)29(21)32)28(39)16-35-14-23(18(3)37)22-11-19(7-8-25(22)35)20-9-10-33-26(31)12-20/h4-12,14,17H,13,15-16H2,1-3H3,(H,34,38)
InChIKeyLSNSJFJOZNDGEU-UHFFFAOYSA-N
MW553.01 g/mol
LogP5.39
Rot. Bonds9

About 2-[3-acetyl-5-(2-fluoro-4-pyridinyl)indol-1-yl]-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-propan-2-ylacetamide

2-[3-acetyl-5-(2-fluoro-4-pyridinyl)indol-1-yl]-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-propan-2-ylacetamide (PubChem CID 130299868) has the molecular formula C29H27ClF2N4O3 and a molecular weight of 553.01 g/mol. Its IUPAC name is 2-[3-acetyl-5-(2-fluoro-4-pyridinyl)indol-1-yl]-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-propan-2-ylacetamide.

Molecular Properties

Compound Name2-[3-acetyl-5-(2-fluoro-4-pyridinyl)indol-1-yl]-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-propan-2-ylacetamide
PubChem CID130299868
Molecular FormulaC29H27ClF2N4O3
Molecular Weight553.01 g/mol
Exact Mass552.17
IUPAC Name2-[3-acetyl-5-(2-fluoro-4-pyridinyl)indol-1-yl]-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-propan-2-ylacetamide
SMILESCC(=O)c1cn(CC(=O)N(CC(=O)NCc2cccc(Cl)c2F)C(C)C)c2ccc(-c3ccnc(F)c3)cc12
InChIInChI=1S/C29H27ClF2N4O3/c1-17(2)36(15-27(38)34-13-21-5-4-6-24(30)29(21)32)28(39)16-35-14-23(18(3)37)22-11-19(7-8-25(22)35)20-9-10-33-26(31)12-20/h4-12,14,17H,13,15-16H2,1-3H3,(H,34,38)
InChIKeyLSNSJFJOZNDGEU-UHFFFAOYSA-N
XLogP5.39
TPSA84.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.01
LogP ≤ 55.39
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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Frequently Asked Questions

What is the IUPAC name of 2-[3-acetyl-5-(2-fluoro-4-pyridinyl)indol-1-yl]-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-propan-2-ylacetamide?
The IUPAC name of 2-[3-acetyl-5-(2-fluoro-4-pyridinyl)indol-1-yl]-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-propan-2-ylacetamide (CID 130299868) is 2-[3-acetyl-5-(2-fluoro-4-pyridinyl)indol-1-yl]-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-propan-2-ylacetamide.
What is the SMILES notation for 2-[3-acetyl-5-(2-fluoro-4-pyridinyl)indol-1-yl]-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-propan-2-ylacetamide?
The canonical SMILES for 2-[3-acetyl-5-(2-fluoro-4-pyridinyl)indol-1-yl]-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-propan-2-ylacetamide is CC(=O)c1cn(CC(=O)N(CC(=O)NCc2cccc(Cl)c2F)C(C)C)c2ccc(-c3ccnc(F)c3)cc12.
What is the InChIKey of 2-[3-acetyl-5-(2-fluoro-4-pyridinyl)indol-1-yl]-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-propan-2-ylacetamide?
The InChIKey is LSNSJFJOZNDGEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27ClF2N4O3/c1-17(2)36(15-27(38)34-13-21-5-4-6-24(30)29(21)32)28(39)16-35-14-23(18(3)37)22-11-19(7-8-25(22)35)20-9-10-33-26(31)12-20/h4-12,14,17H,13,15-16H2,1-3H3,(H,34,38).
What are the key properties of 2-[3-acetyl-5-(2-fluoro-4-pyridinyl)indol-1-yl]-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-propan-2-ylacetamide?
2-[3-acetyl-5-(2-fluoro-4-pyridinyl)indol-1-yl]-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-propan-2-ylacetamide has a molecular weight of 553.01 g/mol, XLogP of 5.39, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-acetyl-5-(2-fluoro-4-pyridinyl)indol-1-yl]-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-propan-2-ylacetamide is sourced from PubChem (CID 130299868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).