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

C28H29ClFN5O3 — CID 130299963

IUPAC2-[3-acetyl-5-(1-methylpyrazol-3-yl)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(-c3ccn(C)n3)cc12
InChIInChI=1S/C28H29ClFN5O3/c1-17(2)35(15-26(37)31-13-20-6-5-7-23(29)28(20)30)27(38)16-34-14-22(18(3)36)21-12-19(8-9-25(21)34)24-10-11-33(4)32-24/h5-12,14,17H,13,15-16H2,1-4H3,(H,31,37)
InChIKeyOJNFBAJVEDAAOE-UHFFFAOYSA-N
MW538.02 g/mol
LogP4.59
Rot. Bonds9

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

2-[3-acetyl-5-(1-methylpyrazol-3-yl)indol-1-yl]-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-propan-2-ylacetamide (PubChem CID 130299963) has the molecular formula C28H29ClFN5O3 and a molecular weight of 538.02 g/mol. Its IUPAC name is 2-[3-acetyl-5-(1-methylpyrazol-3-yl)indol-1-yl]-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-propan-2-ylacetamide.

Molecular Properties

Compound Name2-[3-acetyl-5-(1-methylpyrazol-3-yl)indol-1-yl]-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-propan-2-ylacetamide
PubChem CID130299963
Molecular FormulaC28H29ClFN5O3
Molecular Weight538.02 g/mol
Exact Mass537.19
IUPAC Name2-[3-acetyl-5-(1-methylpyrazol-3-yl)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(-c3ccn(C)n3)cc12
InChIInChI=1S/C28H29ClFN5O3/c1-17(2)35(15-26(37)31-13-20-6-5-7-23(29)28(20)30)27(38)16-34-14-22(18(3)36)21-12-19(8-9-25(21)34)24-10-11-33(4)32-24/h5-12,14,17H,13,15-16H2,1-4H3,(H,31,37)
InChIKeyOJNFBAJVEDAAOE-UHFFFAOYSA-N
XLogP4.59
TPSA89.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.02
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[3-acetyl-5-(1-methylpyrazol-3-yl)indol-1-yl]-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-propan-2-ylacetamide?
The IUPAC name of 2-[3-acetyl-5-(1-methylpyrazol-3-yl)indol-1-yl]-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-propan-2-ylacetamide (CID 130299963) is 2-[3-acetyl-5-(1-methylpyrazol-3-yl)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-(1-methylpyrazol-3-yl)indol-1-yl]-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-propan-2-ylacetamide?
The canonical SMILES for 2-[3-acetyl-5-(1-methylpyrazol-3-yl)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(-c3ccn(C)n3)cc12.
What is the InChIKey of 2-[3-acetyl-5-(1-methylpyrazol-3-yl)indol-1-yl]-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-propan-2-ylacetamide?
The InChIKey is OJNFBAJVEDAAOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29ClFN5O3/c1-17(2)35(15-26(37)31-13-20-6-5-7-23(29)28(20)30)27(38)16-34-14-22(18(3)36)21-12-19(8-9-25(21)34)24-10-11-33(4)32-24/h5-12,14,17H,13,15-16H2,1-4H3,(H,31,37).
What are the key properties of 2-[3-acetyl-5-(1-methylpyrazol-3-yl)indol-1-yl]-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-propan-2-ylacetamide?
2-[3-acetyl-5-(1-methylpyrazol-3-yl)indol-1-yl]-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-propan-2-ylacetamide has a molecular weight of 538.02 g/mol, XLogP of 4.59, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-acetyl-5-(1-methylpyrazol-3-yl)indol-1-yl]-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-propan-2-ylacetamide is sourced from PubChem (CID 130299963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).