2-(3-acetyl-6-bromo-2,3-dihydroindol-1-yl)-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-cyclopropylacetamide

C24H24BrClFN3O3 — CID 163651042

IUPAC2-(3-acetyl-6-bromo-2,3-dihydroindol-1-yl)-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-cyclopropylacetamide
SMILESCC(=O)C1CN(CC(=O)N(CC(=O)NCc2cccc(Cl)c2F)C2CC2)c2cc(Br)ccc21
InChIInChI=1S/C24H24BrClFN3O3/c1-14(31)19-11-29(21-9-16(25)5-8-18(19)21)13-23(33)30(17-6-7-17)12-22(32)28-10-15-3-2-4-20(26)24(15)27/h2-5,8-9,17,19H,6-7,10-13H2,1H3,(H,28,32)
InChIKeyIMGSWYINHKXDKG-UHFFFAOYSA-N
MW536.83 g/mol
LogP4.04
Rot. Bonds8

About 2-(3-acetyl-6-bromo-2,3-dihydroindol-1-yl)-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-cyclopropylacetamide

2-(3-acetyl-6-bromo-2,3-dihydroindol-1-yl)-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-cyclopropylacetamide (PubChem CID 163651042) has the molecular formula C24H24BrClFN3O3 and a molecular weight of 536.83 g/mol. Its IUPAC name is 2-(3-acetyl-6-bromo-2,3-dihydroindol-1-yl)-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-cyclopropylacetamide.

Molecular Properties

Compound Name2-(3-acetyl-6-bromo-2,3-dihydroindol-1-yl)-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-cyclopropylacetamide
PubChem CID163651042
Molecular FormulaC24H24BrClFN3O3
Molecular Weight536.83 g/mol
Exact Mass535.07
IUPAC Name2-(3-acetyl-6-bromo-2,3-dihydroindol-1-yl)-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-cyclopropylacetamide
SMILESCC(=O)C1CN(CC(=O)N(CC(=O)NCc2cccc(Cl)c2F)C2CC2)c2cc(Br)ccc21
InChIInChI=1S/C24H24BrClFN3O3/c1-14(31)19-11-29(21-9-16(25)5-8-18(19)21)13-23(33)30(17-6-7-17)12-22(32)28-10-15-3-2-4-20(26)24(15)27/h2-5,8-9,17,19H,6-7,10-13H2,1H3,(H,28,32)
InChIKeyIMGSWYINHKXDKG-UHFFFAOYSA-N
XLogP4.04
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.83
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(3-acetyl-6-aminoindol-1-yl)-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-cyclopropylacetamide
CID 130300021
7-chloro-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]indazole-3-carboxamide
CID 139507748
2-(3-acetyl-5-aminoindazol-1-yl)-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-cyclopropylacetamide
CID 130300230
2-[3-acetyl-5-(2-hydroxypyrrolidin-1-yl)indol-1-yl]-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-cyclopropylacetamide
CID 138636225
1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]-5-(methylamino)indazole-3-carboxamide
CID 130323110
1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]-3-formylindole-6-carboxamide
CID 166957682
N-[3-acetyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]indol-5-yl]-2-aminoacetamide
CID 130300138
N-[(3-chloro-2-fluorophenyl)methyl]-2-[cyclopropyl-[2-[methylamino-[(2E)-penta-2,4-dien-2-yl]amino]acetyl]amino]acetamide
CID 166894284
2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-cyclopropylacetamide
CID 130299543
N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-cyclopropyl-2-(6-fluoro-3-formylindazol-1-yl)acetamide
CID 130322799
1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]-N-cyclopropyl-3-formylindole-5-carboxamide
CID 166894252
N-[3-acetyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]indazol-5-yl]morpholine-4-carboxamide
CID 139523446

Frequently Asked Questions

What is the IUPAC name of 2-(3-acetyl-6-bromo-2,3-dihydroindol-1-yl)-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-cyclopropylacetamide?
The IUPAC name of 2-(3-acetyl-6-bromo-2,3-dihydroindol-1-yl)-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-cyclopropylacetamide (CID 163651042) is 2-(3-acetyl-6-bromo-2,3-dihydroindol-1-yl)-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-cyclopropylacetamide.
What is the SMILES notation for 2-(3-acetyl-6-bromo-2,3-dihydroindol-1-yl)-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-cyclopropylacetamide?
The canonical SMILES for 2-(3-acetyl-6-bromo-2,3-dihydroindol-1-yl)-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-cyclopropylacetamide is CC(=O)C1CN(CC(=O)N(CC(=O)NCc2cccc(Cl)c2F)C2CC2)c2cc(Br)ccc21.
What is the InChIKey of 2-(3-acetyl-6-bromo-2,3-dihydroindol-1-yl)-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-cyclopropylacetamide?
The InChIKey is IMGSWYINHKXDKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24BrClFN3O3/c1-14(31)19-11-29(21-9-16(25)5-8-18(19)21)13-23(33)30(17-6-7-17)12-22(32)28-10-15-3-2-4-20(26)24(15)27/h2-5,8-9,17,19H,6-7,10-13H2,1H3,(H,28,32).
What are the key properties of 2-(3-acetyl-6-bromo-2,3-dihydroindol-1-yl)-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-cyclopropylacetamide?
2-(3-acetyl-6-bromo-2,3-dihydroindol-1-yl)-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-cyclopropylacetamide has a molecular weight of 536.83 g/mol, XLogP of 4.04, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-acetyl-6-bromo-2,3-dihydroindol-1-yl)-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-cyclopropylacetamide is sourced from PubChem (CID 163651042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).