1-[2-[[3-[(3,4-dichlorophenyl)methoxy]-4-methoxyphenyl]methyl-ethylamino]ethyl]-3-[3-[5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]urea

C50H53Cl4F3N6O4 — CID 129201179

IUPAC1-[2-[[3-[(3,4-dichlorophenyl)methoxy]-4-methoxyphenyl]methyl-ethylamino]ethyl]-3-[3-[5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]urea
SMILESCCN(CCNC(=O)NCCCn1cc(-c2ccc(OC(F)(F)F)cc2)c2cc(CN3CCN(Cc4c(Cl)cccc4Cl)CC3)ccc21)Cc1ccc(OC)c(OCc2ccc(Cl)c(Cl)c2)c1
InChIInChI=1S/C50H53Cl4F3N6O4/c1-3-60(29-35-10-17-47(65-2)48(28-35)66-33-36-8-15-44(53)45(54)27-36)21-19-59-49(64)58-18-5-20-63-32-40(37-11-13-38(14-12-37)67-50(55,56)57)39-26-34(9-16-46(39)63)30-61-22-24-62(25-23-61)31-41-42(51)6-4-7-43(41)52/h4,6-17,26-28,32H,3,5,18-25,29-31,33H2,1-2H3,(H2,58,59,64)
InChIKeyKKXXJPSTFOBJTN-UHFFFAOYSA-N
MW1000.82 g/mol
LogP11.94
Rot. Bonds20

About 1-[2-[[3-[(3,4-dichlorophenyl)methoxy]-4-methoxyphenyl]methyl-ethylamino]ethyl]-3-[3-[5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]urea

1-[2-[[3-[(3,4-dichlorophenyl)methoxy]-4-methoxyphenyl]methyl-ethylamino]ethyl]-3-[3-[5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]urea (PubChem CID 129201179) has the molecular formula C50H53Cl4F3N6O4 and a molecular weight of 1000.82 g/mol. Its IUPAC name is 1-[2-[[3-[(3,4-dichlorophenyl)methoxy]-4-methoxyphenyl]methyl-ethylamino]ethyl]-3-[3-[5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]urea.

Molecular Properties

Compound Name1-[2-[[3-[(3,4-dichlorophenyl)methoxy]-4-methoxyphenyl]methyl-ethylamino]ethyl]-3-[3-[5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]urea
PubChem CID129201179
Molecular FormulaC50H53Cl4F3N6O4
Molecular Weight1000.82 g/mol
Exact Mass998.28
IUPAC Name1-[2-[[3-[(3,4-dichlorophenyl)methoxy]-4-methoxyphenyl]methyl-ethylamino]ethyl]-3-[3-[5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]urea
SMILESCCN(CCNC(=O)NCCCn1cc(-c2ccc(OC(F)(F)F)cc2)c2cc(CN3CCN(Cc4c(Cl)cccc4Cl)CC3)ccc21)Cc1ccc(OC)c(OCc2ccc(Cl)c(Cl)c2)c1
InChIInChI=1S/C50H53Cl4F3N6O4/c1-3-60(29-35-10-17-47(65-2)48(28-35)66-33-36-8-15-44(53)45(54)27-36)21-19-59-49(64)58-18-5-20-63-32-40(37-11-13-38(14-12-37)67-50(55,56)57)39-26-34(9-16-46(39)63)30-61-22-24-62(25-23-61)31-41-42(51)6-4-7-43(41)52/h4,6-17,26-28,32H,3,5,18-25,29-31,33H2,1-2H3,(H2,58,59,64)
InChIKeyKKXXJPSTFOBJTN-UHFFFAOYSA-N
XLogP11.94
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds20
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001000.82
LogP ≤ 511.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 1-[2-[[3-[(3,4-dichlorophenyl)methoxy]-4-methoxyphenyl]methyl-ethylamino]ethyl]-3-[3-[5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]urea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[[3-[(3,4-dichlorophenyl)methoxy]-4-methoxyphenyl]methyl-ethylamino]ethyl]-3-[3-[5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]urea?
The IUPAC name of 1-[2-[[3-[(3,4-dichlorophenyl)methoxy]-4-methoxyphenyl]methyl-ethylamino]ethyl]-3-[3-[5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]urea (CID 129201179) is 1-[2-[[3-[(3,4-dichlorophenyl)methoxy]-4-methoxyphenyl]methyl-ethylamino]ethyl]-3-[3-[5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]urea.
What is the SMILES notation for 1-[2-[[3-[(3,4-dichlorophenyl)methoxy]-4-methoxyphenyl]methyl-ethylamino]ethyl]-3-[3-[5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]urea?
The canonical SMILES for 1-[2-[[3-[(3,4-dichlorophenyl)methoxy]-4-methoxyphenyl]methyl-ethylamino]ethyl]-3-[3-[5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]urea is CCN(CCNC(=O)NCCCn1cc(-c2ccc(OC(F)(F)F)cc2)c2cc(CN3CCN(Cc4c(Cl)cccc4Cl)CC3)ccc21)Cc1ccc(OC)c(OCc2ccc(Cl)c(Cl)c2)c1.
What is the InChIKey of 1-[2-[[3-[(3,4-dichlorophenyl)methoxy]-4-methoxyphenyl]methyl-ethylamino]ethyl]-3-[3-[5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]urea?
The InChIKey is KKXXJPSTFOBJTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H53Cl4F3N6O4/c1-3-60(29-35-10-17-47(65-2)48(28-35)66-33-36-8-15-44(53)45(54)27-36)21-19-59-49(64)58-18-5-20-63-32-40(37-11-13-38(14-12-37)67-50(55,56)57)39-26-34(9-16-46(39)63)30-61-22-24-62(25-23-61)31-41-42(51)6-4-7-43(41)52/h4,6-17,26-28,32H,3,5,18-25,29-31,33H2,1-2H3,(H2,58,59,64).
What are the key properties of 1-[2-[[3-[(3,4-dichlorophenyl)methoxy]-4-methoxyphenyl]methyl-ethylamino]ethyl]-3-[3-[5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]urea?
1-[2-[[3-[(3,4-dichlorophenyl)methoxy]-4-methoxyphenyl]methyl-ethylamino]ethyl]-3-[3-[5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]urea has a molecular weight of 1000.82 g/mol, XLogP of 11.94, 20 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[3-[(3,4-dichlorophenyl)methoxy]-4-methoxyphenyl]methyl-ethylamino]ethyl]-3-[3-[5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]urea is sourced from PubChem (CID 129201179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).