2-[3-acetyl-5-(2-pyridin-2-ylethynyl)indol-1-yl]-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-propan-2-ylacetamide

C31H28ClFN4O3 — CID 130299900

IUPAC2-[3-acetyl-5-(2-pyridin-2-ylethynyl)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(C#Cc3ccccn3)cc12
InChIInChI=1S/C31H28ClFN4O3/c1-20(2)37(18-29(39)35-16-23-7-6-9-27(32)31(23)33)30(40)19-36-17-26(21(3)38)25-15-22(11-13-28(25)36)10-12-24-8-4-5-14-34-24/h4-9,11,13-15,17,20H,16,18-19H2,1-3H3,(H,35,39)
InChIKeyAYVCRDPHZXZWOX-UHFFFAOYSA-N
MW559.04 g/mol
LogP4.98
Rot. Bonds8

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

2-[3-acetyl-5-(2-pyridin-2-ylethynyl)indol-1-yl]-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-propan-2-ylacetamide (PubChem CID 130299900) has the molecular formula C31H28ClFN4O3 and a molecular weight of 559.04 g/mol. Its IUPAC name is 2-[3-acetyl-5-(2-pyridin-2-ylethynyl)indol-1-yl]-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-propan-2-ylacetamide.

Molecular Properties

Compound Name2-[3-acetyl-5-(2-pyridin-2-ylethynyl)indol-1-yl]-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-propan-2-ylacetamide
PubChem CID130299900
Molecular FormulaC31H28ClFN4O3
Molecular Weight559.04 g/mol
Exact Mass558.18
IUPAC Name2-[3-acetyl-5-(2-pyridin-2-ylethynyl)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(C#Cc3ccccn3)cc12
InChIInChI=1S/C31H28ClFN4O3/c1-20(2)37(18-29(39)35-16-23-7-6-9-27(32)31(23)33)30(40)19-36-17-26(21(3)38)25-15-22(11-13-28(25)36)10-12-24-8-4-5-14-34-24/h4-9,11,13-15,17,20H,16,18-19H2,1-3H3,(H,35,39)
InChIKeyAYVCRDPHZXZWOX-UHFFFAOYSA-N
XLogP4.98
TPSA84.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500559.04
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3-acetyl-5-(2-pyridin-2-ylethynyl)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-pyridin-2-ylethynyl)indol-1-yl]-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-propan-2-ylacetamide (CID 130299900) is 2-[3-acetyl-5-(2-pyridin-2-ylethynyl)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-pyridin-2-ylethynyl)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-pyridin-2-ylethynyl)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(C#Cc3ccccn3)cc12.
What is the InChIKey of 2-[3-acetyl-5-(2-pyridin-2-ylethynyl)indol-1-yl]-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-propan-2-ylacetamide?
The InChIKey is AYVCRDPHZXZWOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28ClFN4O3/c1-20(2)37(18-29(39)35-16-23-7-6-9-27(32)31(23)33)30(40)19-36-17-26(21(3)38)25-15-22(11-13-28(25)36)10-12-24-8-4-5-14-34-24/h4-9,11,13-15,17,20H,16,18-19H2,1-3H3,(H,35,39).
What are the key properties of 2-[3-acetyl-5-(2-pyridin-2-ylethynyl)indol-1-yl]-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-propan-2-ylacetamide?
2-[3-acetyl-5-(2-pyridin-2-ylethynyl)indol-1-yl]-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-propan-2-ylacetamide has a molecular weight of 559.04 g/mol, XLogP of 4.98, 8 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-pyridin-2-ylethynyl)indol-1-yl]-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-propan-2-ylacetamide is sourced from PubChem (CID 130299900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).