1-(4-bromo-3-methylphenyl)-3-[3-[2-(dimethylamino)ethyl]-1-methylindol-5-yl]urea;1-[3-[2-(dimethylamino)ethyl]-1H-indol-5-yl]-3-(4-phenoxyphenyl)urea

C46H51BrN8O3 — CID 67654384

IUPAC1-(4-bromo-3-methylphenyl)-3-[3-[2-(dimethylamino)ethyl]-1-methylindol-5-yl]urea;1-[3-[2-(dimethylamino)ethyl]-1H-indol-5-yl]-3-(4-phenoxyphenyl)urea
SMILESCN(C)CCc1c[nH]c2ccc(NC(=O)Nc3ccc(Oc4ccccc4)cc3)cc12.Cc1cc(NC(=O)Nc2ccc3c(c2)c(CCN(C)C)cn3C)ccc1Br
InChIInChI=1S/C25H26N4O2.C21H25BrN4O/c1-29(2)15-14-18-17-26-24-13-10-20(16-23(18)24)28-25(30)27-19-8-11-22(12-9-19)31-21-6-4-3-5-7-21;1-14-11-16(5-7-19(14)22)23-21(27)24-17-6-8-20-18(12-17)15(13-26(20)4)9-10-25(2)3/h3-13,16-17,26H,14-15H2,1-2H3,(H2,27,28,30);5-8,11-13H,9-10H2,1-4H3,(H2,23,24,27)
InChIKeyWSHVXFBECUFWPJ-UHFFFAOYSA-N
MW843.87 g/mol
LogP10.71
Rot. Bonds12

About 1-(4-bromo-3-methylphenyl)-3-[3-[2-(dimethylamino)ethyl]-1-methylindol-5-yl]urea;1-[3-[2-(dimethylamino)ethyl]-1H-indol-5-yl]-3-(4-phenoxyphenyl)urea

1-(4-bromo-3-methylphenyl)-3-[3-[2-(dimethylamino)ethyl]-1-methylindol-5-yl]urea;1-[3-[2-(dimethylamino)ethyl]-1H-indol-5-yl]-3-(4-phenoxyphenyl)urea (PubChem CID 67654384) has the molecular formula C46H51BrN8O3 and a molecular weight of 843.87 g/mol. Its IUPAC name is 1-(4-bromo-3-methylphenyl)-3-[3-[2-(dimethylamino)ethyl]-1-methylindol-5-yl]urea;1-[3-[2-(dimethylamino)ethyl]-1H-indol-5-yl]-3-(4-phenoxyphenyl)urea.

Molecular Properties

Compound Name1-(4-bromo-3-methylphenyl)-3-[3-[2-(dimethylamino)ethyl]-1-methylindol-5-yl]urea;1-[3-[2-(dimethylamino)ethyl]-1H-indol-5-yl]-3-(4-phenoxyphenyl)urea
PubChem CID67654384
Molecular FormulaC46H51BrN8O3
Molecular Weight843.87 g/mol
Exact Mass842.33
IUPAC Name1-(4-bromo-3-methylphenyl)-3-[3-[2-(dimethylamino)ethyl]-1-methylindol-5-yl]urea;1-[3-[2-(dimethylamino)ethyl]-1H-indol-5-yl]-3-(4-phenoxyphenyl)urea
SMILESCN(C)CCc1c[nH]c2ccc(NC(=O)Nc3ccc(Oc4ccccc4)cc3)cc12.Cc1cc(NC(=O)Nc2ccc3c(c2)c(CCN(C)C)cn3C)ccc1Br
InChIInChI=1S/C25H26N4O2.C21H25BrN4O/c1-29(2)15-14-18-17-26-24-13-10-20(16-23(18)24)28-25(30)27-19-8-11-22(12-9-19)31-21-6-4-3-5-7-21;1-14-11-16(5-7-19(14)22)23-21(27)24-17-6-8-20-18(12-17)15(13-26(20)4)9-10-25(2)3/h3-13,16-17,26H,14-15H2,1-2H3,(H2,27,28,30);5-8,11-13H,9-10H2,1-4H3,(H2,23,24,27)
InChIKeyWSHVXFBECUFWPJ-UHFFFAOYSA-N
XLogP10.71
TPSA118.69 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500843.87
LogP ≤ 510.71
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Analyze 1-(4-bromo-3-methylphenyl)-3-[3-[2-(dimethylamino)ethyl]-1-methylindol-5-yl]urea;1-[3-[2-(dimethylamino)ethyl]-1H-indol-5-yl]-3-(4-phenoxyphenyl)urea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-3-methylphenyl)-3-[3-[2-(dimethylamino)ethyl]-1-methylindol-5-yl]urea;1-[3-[2-(dimethylamino)ethyl]-1H-indol-5-yl]-3-(4-phenoxyphenyl)urea?
The IUPAC name of 1-(4-bromo-3-methylphenyl)-3-[3-[2-(dimethylamino)ethyl]-1-methylindol-5-yl]urea;1-[3-[2-(dimethylamino)ethyl]-1H-indol-5-yl]-3-(4-phenoxyphenyl)urea (CID 67654384) is 1-(4-bromo-3-methylphenyl)-3-[3-[2-(dimethylamino)ethyl]-1-methylindol-5-yl]urea;1-[3-[2-(dimethylamino)ethyl]-1H-indol-5-yl]-3-(4-phenoxyphenyl)urea.
What is the SMILES notation for 1-(4-bromo-3-methylphenyl)-3-[3-[2-(dimethylamino)ethyl]-1-methylindol-5-yl]urea;1-[3-[2-(dimethylamino)ethyl]-1H-indol-5-yl]-3-(4-phenoxyphenyl)urea?
The canonical SMILES for 1-(4-bromo-3-methylphenyl)-3-[3-[2-(dimethylamino)ethyl]-1-methylindol-5-yl]urea;1-[3-[2-(dimethylamino)ethyl]-1H-indol-5-yl]-3-(4-phenoxyphenyl)urea is CN(C)CCc1c[nH]c2ccc(NC(=O)Nc3ccc(Oc4ccccc4)cc3)cc12.Cc1cc(NC(=O)Nc2ccc3c(c2)c(CCN(C)C)cn3C)ccc1Br.
What is the InChIKey of 1-(4-bromo-3-methylphenyl)-3-[3-[2-(dimethylamino)ethyl]-1-methylindol-5-yl]urea;1-[3-[2-(dimethylamino)ethyl]-1H-indol-5-yl]-3-(4-phenoxyphenyl)urea?
The InChIKey is WSHVXFBECUFWPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N4O2.C21H25BrN4O/c1-29(2)15-14-18-17-26-24-13-10-20(16-23(18)24)28-25(30)27-19-8-11-22(12-9-19)31-21-6-4-3-5-7-21;1-14-11-16(5-7-19(14)22)23-21(27)24-17-6-8-20-18(12-17)15(13-26(20)4)9-10-25(2)3/h3-13,16-17,26H,14-15H2,1-2H3,(H2,27,28,30);5-8,11-13H,9-10H2,1-4H3,(H2,23,24,27).
What are the key properties of 1-(4-bromo-3-methylphenyl)-3-[3-[2-(dimethylamino)ethyl]-1-methylindol-5-yl]urea;1-[3-[2-(dimethylamino)ethyl]-1H-indol-5-yl]-3-(4-phenoxyphenyl)urea?
1-(4-bromo-3-methylphenyl)-3-[3-[2-(dimethylamino)ethyl]-1-methylindol-5-yl]urea;1-[3-[2-(dimethylamino)ethyl]-1H-indol-5-yl]-3-(4-phenoxyphenyl)urea has a molecular weight of 843.87 g/mol, XLogP of 10.71, 12 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-3-methylphenyl)-3-[3-[2-(dimethylamino)ethyl]-1-methylindol-5-yl]urea;1-[3-[2-(dimethylamino)ethyl]-1H-indol-5-yl]-3-(4-phenoxyphenyl)urea is sourced from PubChem (CID 67654384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).