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

C23H22BrClFN3O3 — CID 130324901

IUPAC2-(5-bromo-3-formylindol-1-yl)-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-propan-2-ylacetamide
SMILESCC(C)N(CC(=O)NCc1cccc(Cl)c1F)C(=O)Cn1cc(C=O)c2cc(Br)ccc21
InChIInChI=1S/C23H22BrClFN3O3/c1-14(2)29(11-21(31)27-9-15-4-3-5-19(25)23(15)26)22(32)12-28-10-16(13-30)18-8-17(24)6-7-20(18)28/h3-8,10,13-14H,9,11-12H2,1-2H3,(H,27,31)
InChIKeyGPANTNLFVNAHJK-UHFFFAOYSA-N
MW522.80 g/mol
LogP4.56
Rot. Bonds8

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

2-(5-bromo-3-formylindol-1-yl)-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-propan-2-ylacetamide (PubChem CID 130324901) has the molecular formula C23H22BrClFN3O3 and a molecular weight of 522.80 g/mol. Its IUPAC name is 2-(5-bromo-3-formylindol-1-yl)-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-propan-2-ylacetamide.

Molecular Properties

Compound Name2-(5-bromo-3-formylindol-1-yl)-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-propan-2-ylacetamide
PubChem CID130324901
Molecular FormulaC23H22BrClFN3O3
Molecular Weight522.80 g/mol
Exact Mass521.05
IUPAC Name2-(5-bromo-3-formylindol-1-yl)-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-propan-2-ylacetamide
SMILESCC(C)N(CC(=O)NCc1cccc(Cl)c1F)C(=O)Cn1cc(C=O)c2cc(Br)ccc21
InChIInChI=1S/C23H22BrClFN3O3/c1-14(2)29(11-21(31)27-9-15-4-3-5-19(25)23(15)26)22(32)12-28-10-16(13-30)18-8-17(24)6-7-20(18)28/h3-8,10,13-14H,9,11-12H2,1-2H3,(H,27,31)
InChIKeyGPANTNLFVNAHJK-UHFFFAOYSA-N
XLogP4.56
TPSA71.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.80
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(3-acetyl-5-bromoindol-1-yl)-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-propan-2-ylacetamide;2-[3-acetyl-5-(pyrimidin-5-ylmethyl)indol-1-yl]-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-propan-2-ylacetamide
CID 159603772
5-bromo-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]indazole-3-carboxamide
CID 130300007
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
1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]-N-cyclopropyl-3-formylindole-5-carboxamide
CID 166894252
2-[3-acetyl-5-[2-(dimethylamino)pyrimidin-5-yl]indol-1-yl]-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-propan-2-ylacetamide
CID 130300217
2-(3-acetyl-5-formamidoindazol-1-yl)-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-propan-2-ylacetamide
CID 166957650
1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]-3-formylindole-6-carboxamide
CID 166957682
2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetic acid;2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-propan-2-ylacetamide;tert-butyl 2-(3-acetyl-5-bromoindol-1-yl)acetate;tert-butyl 2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetate;N-[(3-chloro-2-fluorophenyl)methyl]-4-methylpentanamide;pyrimidin-5-amine
CID 161197721
methyl 3-acetyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]indazole-5-carboxylate
CID 130299755
N-[(3-chloro-2-fluorophenyl)methyl]-2-[cyclobutyl(formyl)amino]acetamide
CID 166957676
5-(tert-butylcarbamoylamino)-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]indazole-3-carboxamide
CID 158932124
N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-2-[5-(3,3-difluoropiperidine-1-carbonyl)indazol-1-yl]-N-propan-2-ylacetamide
CID 175278304

Frequently Asked Questions

What is the IUPAC name of 2-(5-bromo-3-formylindol-1-yl)-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-propan-2-ylacetamide?
The IUPAC name of 2-(5-bromo-3-formylindol-1-yl)-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-propan-2-ylacetamide (CID 130324901) is 2-(5-bromo-3-formylindol-1-yl)-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-propan-2-ylacetamide.
What is the SMILES notation for 2-(5-bromo-3-formylindol-1-yl)-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-propan-2-ylacetamide?
The canonical SMILES for 2-(5-bromo-3-formylindol-1-yl)-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-propan-2-ylacetamide is CC(C)N(CC(=O)NCc1cccc(Cl)c1F)C(=O)Cn1cc(C=O)c2cc(Br)ccc21.
What is the InChIKey of 2-(5-bromo-3-formylindol-1-yl)-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-propan-2-ylacetamide?
The InChIKey is GPANTNLFVNAHJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22BrClFN3O3/c1-14(2)29(11-21(31)27-9-15-4-3-5-19(25)23(15)26)22(32)12-28-10-16(13-30)18-8-17(24)6-7-20(18)28/h3-8,10,13-14H,9,11-12H2,1-2H3,(H,27,31).
What are the key properties of 2-(5-bromo-3-formylindol-1-yl)-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-propan-2-ylacetamide?
2-(5-bromo-3-formylindol-1-yl)-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-propan-2-ylacetamide has a molecular weight of 522.80 g/mol, XLogP of 4.56, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-bromo-3-formylindol-1-yl)-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-propan-2-ylacetamide is sourced from PubChem (CID 130324901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).