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

C24H24BrClFN3O3 — CID 130299988

IUPAC2-(3-acetyl-5-bromoindol-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(Br)cc12
InChIInChI=1S/C24H24BrClFN3O3/c1-14(2)30(12-22(32)28-10-16-5-4-6-20(26)24(16)27)23(33)13-29-11-19(15(3)31)18-9-17(25)7-8-21(18)29/h4-9,11,14H,10,12-13H2,1-3H3,(H,28,32)
InChIKeyITDTWOSTWMFNJB-UHFFFAOYSA-N
MW536.83 g/mol
LogP4.95
Rot. Bonds8

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

2-(3-acetyl-5-bromoindol-1-yl)-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-propan-2-ylacetamide (PubChem CID 130299988) has the molecular formula C24H24BrClFN3O3 and a molecular weight of 536.83 g/mol. Its IUPAC name is 2-(3-acetyl-5-bromoindol-1-yl)-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-propan-2-ylacetamide.

Molecular Properties

Compound Name2-(3-acetyl-5-bromoindol-1-yl)-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-propan-2-ylacetamide
PubChem CID130299988
Molecular FormulaC24H24BrClFN3O3
Molecular Weight536.83 g/mol
Exact Mass535.07
IUPAC Name2-(3-acetyl-5-bromoindol-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(Br)cc12
InChIInChI=1S/C24H24BrClFN3O3/c1-14(2)30(12-22(32)28-10-16-5-4-6-20(26)24(16)27)23(33)13-29-11-19(15(3)31)18-9-17(25)7-8-21(18)29/h4-9,11,14H,10,12-13H2,1-3H3,(H,28,32)
InChIKeyITDTWOSTWMFNJB-UHFFFAOYSA-N
XLogP4.95
TPSA71.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.83
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(3-acetyl-5-bromoindol-1-yl)-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-propan-2-ylacetamide?
The IUPAC name of 2-(3-acetyl-5-bromoindol-1-yl)-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-propan-2-ylacetamide (CID 130299988) is 2-(3-acetyl-5-bromoindol-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-bromoindol-1-yl)-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-propan-2-ylacetamide?
The canonical SMILES for 2-(3-acetyl-5-bromoindol-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(Br)cc12.
What is the InChIKey of 2-(3-acetyl-5-bromoindol-1-yl)-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-propan-2-ylacetamide?
The InChIKey is ITDTWOSTWMFNJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24BrClFN3O3/c1-14(2)30(12-22(32)28-10-16-5-4-6-20(26)24(16)27)23(33)13-29-11-19(15(3)31)18-9-17(25)7-8-21(18)29/h4-9,11,14H,10,12-13H2,1-3H3,(H,28,32).
What are the key properties of 2-(3-acetyl-5-bromoindol-1-yl)-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-propan-2-ylacetamide?
2-(3-acetyl-5-bromoindol-1-yl)-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-propan-2-ylacetamide has a molecular weight of 536.83 g/mol, XLogP of 4.95, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-acetyl-5-bromoindol-1-yl)-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-propan-2-ylacetamide is sourced from PubChem (CID 130299988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).