6-bromo-N-[(2,4-dimethyl-6-oxocyclohexa-1,3-dien-1-yl)methyl]-1-propan-2-ylindole-4-carboxamide;N-[(2,4-dimethyl-6-oxocyclohexa-1,3-dien-1-yl)methyl]-1-propan-2-ylindole-4-carboxamide

C42H47BrN4O4 — CID 158487734

IUPAC6-bromo-N-[(2,4-dimethyl-6-oxocyclohexa-1,3-dien-1-yl)methyl]-1-propan-2-ylindole-4-carboxamide;N-[(2,4-dimethyl-6-oxocyclohexa-1,3-dien-1-yl)methyl]-1-propan-2-ylindole-4-carboxamide
SMILESCC1=CC(C)=C(CNC(=O)c2cc(Br)cc3c2ccn3C(C)C)C(=O)C1.CC1=CC(C)=C(CNC(=O)c2cccc3c2ccn3C(C)C)C(=O)C1
InChIInChI=1S/C21H23BrN2O2.C21H24N2O2/c1-12(2)24-6-5-16-17(9-15(22)10-19(16)24)21(26)23-11-18-14(4)7-13(3)8-20(18)25;1-13(2)23-9-8-16-17(6-5-7-19(16)23)21(25)22-12-18-15(4)10-14(3)11-20(18)24/h5-7,9-10,12H,8,11H2,1-4H3,(H,23,26);5-10,13H,11-12H2,1-4H3,(H,22,25)
InChIKeyHIHSHLRXQUAXEZ-UHFFFAOYSA-N
MW751.77 g/mol
LogP9.14
Rot. Bonds8

About 6-bromo-N-[(2,4-dimethyl-6-oxocyclohexa-1,3-dien-1-yl)methyl]-1-propan-2-ylindole-4-carboxamide;N-[(2,4-dimethyl-6-oxocyclohexa-1,3-dien-1-yl)methyl]-1-propan-2-ylindole-4-carboxamide

6-bromo-N-[(2,4-dimethyl-6-oxocyclohexa-1,3-dien-1-yl)methyl]-1-propan-2-ylindole-4-carboxamide;N-[(2,4-dimethyl-6-oxocyclohexa-1,3-dien-1-yl)methyl]-1-propan-2-ylindole-4-carboxamide (PubChem CID 158487734) has the molecular formula C42H47BrN4O4 and a molecular weight of 751.77 g/mol. Its IUPAC name is 6-bromo-N-[(2,4-dimethyl-6-oxocyclohexa-1,3-dien-1-yl)methyl]-1-propan-2-ylindole-4-carboxamide;N-[(2,4-dimethyl-6-oxocyclohexa-1,3-dien-1-yl)methyl]-1-propan-2-ylindole-4-carboxamide.

Molecular Properties

Compound Name6-bromo-N-[(2,4-dimethyl-6-oxocyclohexa-1,3-dien-1-yl)methyl]-1-propan-2-ylindole-4-carboxamide;N-[(2,4-dimethyl-6-oxocyclohexa-1,3-dien-1-yl)methyl]-1-propan-2-ylindole-4-carboxamide
PubChem CID158487734
Molecular FormulaC42H47BrN4O4
Molecular Weight751.77 g/mol
Exact Mass750.28
IUPAC Name6-bromo-N-[(2,4-dimethyl-6-oxocyclohexa-1,3-dien-1-yl)methyl]-1-propan-2-ylindole-4-carboxamide;N-[(2,4-dimethyl-6-oxocyclohexa-1,3-dien-1-yl)methyl]-1-propan-2-ylindole-4-carboxamide
SMILESCC1=CC(C)=C(CNC(=O)c2cc(Br)cc3c2ccn3C(C)C)C(=O)C1.CC1=CC(C)=C(CNC(=O)c2cccc3c2ccn3C(C)C)C(=O)C1
InChIInChI=1S/C21H23BrN2O2.C21H24N2O2/c1-12(2)24-6-5-16-17(9-15(22)10-19(16)24)21(26)23-11-18-14(4)7-13(3)8-20(18)25;1-13(2)23-9-8-16-17(6-5-7-19(16)23)21(25)22-12-18-15(4)10-14(3)11-20(18)24/h5-7,9-10,12H,8,11H2,1-4H3,(H,23,26);5-10,13H,11-12H2,1-4H3,(H,22,25)
InChIKeyHIHSHLRXQUAXEZ-UHFFFAOYSA-N
XLogP9.14
TPSA102.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500751.77
LogP ≤ 59.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 6-bromo-N-[(2,4-dimethyl-6-oxocyclohexa-1,3-dien-1-yl)methyl]-1-propan-2-ylindole-4-carboxamide;N-[(2,4-dimethyl-6-oxocyclohexa-1,3-dien-1-yl)methyl]-1-propan-2-ylindole-4-carboxamide with MolForge

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Related Compounds

3-(6-bromo-1H-indol-3-yl)-4-(1-methylindol-3-yl)pyrrole-2,5-dione
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Coscinamide A
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(2S,4R)-N-[(3-bromo-2-fluorophenyl)methyl]-4-fluoro-1-[2-[3-(2,2,2-trifluoroacetyl)indol-1-yl]acetyl]pyrrolidine-2-carboxamide
CID 57520084
(2S,4R)-1-[2-(3-acetylindol-1-yl)acetyl]-N-[(3-bromo-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide
CID 68284302
2-(6-bromo-1H-indol-3-yl)-N-[3-[4-[3-[[2-(6-bromo-1H-indol-3-yl)-2-oxo-acetyl]amino]propylamino]butylamino]propyl]-2-oxo-acetamide
CID 129901253
2-(6-bromo-1H-indol-3-yl)-N-[4-[3-[[2-(6-bromo-1H-indol-3-yl)-2-oxo-acetyl]amino]propylamino]butyl]-2-oxo-acetamide
CID 129905365
2-(5-bromo-1H-indol-3-yl)-N-[1-(5-bromo-1H-indol-3-yl)ethyl]-2-oxoacetamide
CID 71223597
6-bromo-N-(2,3-dihydro-1H-isoindol-5-yl)-1H-indole-4-carboxamide
CID 172991036
2-(5-bromo-1H-indol-3-yl)-N-[2-(1H-indol-3-yl)ethyl]-2-oxoacetamide
CID 44310770
2-(6-bromo-1H-indol-3-yl)-N-[2-(1H-indol-3-yl)ethyl]-2-oxoacetamide
CID 44441847
1-[5-Bromo-1-[3-[5-bromo-3-(2-oxo-2-piperidin-1-ylacetyl)indol-1-yl]propyl]indol-3-yl]-2-piperidin-1-ylethane-1,2-dione
CID 54580818
N-benzyl-2-[1-[3-[3-[2-(benzylamino)-2-oxoacetyl]indol-1-yl]propyl]indol-3-yl]-2-oxoacetamide
CID 54583798

Frequently Asked Questions

What is the IUPAC name of 6-bromo-N-[(2,4-dimethyl-6-oxocyclohexa-1,3-dien-1-yl)methyl]-1-propan-2-ylindole-4-carboxamide;N-[(2,4-dimethyl-6-oxocyclohexa-1,3-dien-1-yl)methyl]-1-propan-2-ylindole-4-carboxamide?
The IUPAC name of 6-bromo-N-[(2,4-dimethyl-6-oxocyclohexa-1,3-dien-1-yl)methyl]-1-propan-2-ylindole-4-carboxamide;N-[(2,4-dimethyl-6-oxocyclohexa-1,3-dien-1-yl)methyl]-1-propan-2-ylindole-4-carboxamide (CID 158487734) is 6-bromo-N-[(2,4-dimethyl-6-oxocyclohexa-1,3-dien-1-yl)methyl]-1-propan-2-ylindole-4-carboxamide;N-[(2,4-dimethyl-6-oxocyclohexa-1,3-dien-1-yl)methyl]-1-propan-2-ylindole-4-carboxamide.
What is the SMILES notation for 6-bromo-N-[(2,4-dimethyl-6-oxocyclohexa-1,3-dien-1-yl)methyl]-1-propan-2-ylindole-4-carboxamide;N-[(2,4-dimethyl-6-oxocyclohexa-1,3-dien-1-yl)methyl]-1-propan-2-ylindole-4-carboxamide?
The canonical SMILES for 6-bromo-N-[(2,4-dimethyl-6-oxocyclohexa-1,3-dien-1-yl)methyl]-1-propan-2-ylindole-4-carboxamide;N-[(2,4-dimethyl-6-oxocyclohexa-1,3-dien-1-yl)methyl]-1-propan-2-ylindole-4-carboxamide is CC1=CC(C)=C(CNC(=O)c2cc(Br)cc3c2ccn3C(C)C)C(=O)C1.CC1=CC(C)=C(CNC(=O)c2cccc3c2ccn3C(C)C)C(=O)C1.
What is the InChIKey of 6-bromo-N-[(2,4-dimethyl-6-oxocyclohexa-1,3-dien-1-yl)methyl]-1-propan-2-ylindole-4-carboxamide;N-[(2,4-dimethyl-6-oxocyclohexa-1,3-dien-1-yl)methyl]-1-propan-2-ylindole-4-carboxamide?
The InChIKey is HIHSHLRXQUAXEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23BrN2O2.C21H24N2O2/c1-12(2)24-6-5-16-17(9-15(22)10-19(16)24)21(26)23-11-18-14(4)7-13(3)8-20(18)25;1-13(2)23-9-8-16-17(6-5-7-19(16)23)21(25)22-12-18-15(4)10-14(3)11-20(18)24/h5-7,9-10,12H,8,11H2,1-4H3,(H,23,26);5-10,13H,11-12H2,1-4H3,(H,22,25).
What are the key properties of 6-bromo-N-[(2,4-dimethyl-6-oxocyclohexa-1,3-dien-1-yl)methyl]-1-propan-2-ylindole-4-carboxamide;N-[(2,4-dimethyl-6-oxocyclohexa-1,3-dien-1-yl)methyl]-1-propan-2-ylindole-4-carboxamide?
6-bromo-N-[(2,4-dimethyl-6-oxocyclohexa-1,3-dien-1-yl)methyl]-1-propan-2-ylindole-4-carboxamide;N-[(2,4-dimethyl-6-oxocyclohexa-1,3-dien-1-yl)methyl]-1-propan-2-ylindole-4-carboxamide has a molecular weight of 751.77 g/mol, XLogP of 9.14, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-N-[(2,4-dimethyl-6-oxocyclohexa-1,3-dien-1-yl)methyl]-1-propan-2-ylindole-4-carboxamide;N-[(2,4-dimethyl-6-oxocyclohexa-1,3-dien-1-yl)methyl]-1-propan-2-ylindole-4-carboxamide is sourced from PubChem (CID 158487734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).