5-(4-chloro-3-fluorophenyl)-4-[2-[1-[3-[2-[[5-(2-chlorophenyl)-1-(3-imidazol-1-ylpropyl)-2-oxoimidazolidin-4-ylidene]amino]ethyl]-1H-indol-6-yl]indol-3-yl]ethylimino]-1-(3-imidazol-1-ylpropyl)imidazolidin-2-one

C50H47Cl2FN12O2 — CID 143667519

IUPAC5-(4-chloro-3-fluorophenyl)-4-[2-[1-[3-[2-[[5-(2-chlorophenyl)-1-(3-imidazol-1-ylpropyl)-2-oxoimidazolidin-4-ylidene]amino]ethyl]-1H-indol-6-yl]indol-3-yl]ethylimino]-1-(3-imidazol-1-ylpropyl)imidazolidin-2-one
SMILESO=C1N/C(=N\CCc2c[nH]c3cc(-n4cc(CC/N=C5/NC(=O)N(CCCn6ccnc6)C5c5ccc(Cl)c(F)c5)c5ccccc54)ccc23)C(c2ccccc2Cl)N1CCCn1ccnc1
InChIInChI=1S/C50H47Cl2FN12O2/c51-40-9-3-1-8-39(40)46-48(60-50(67)64(46)24-6-22-62-26-20-55-32-62)57-17-15-34-29-58-43-28-36(12-13-37(34)43)65-30-35(38-7-2-4-10-44(38)65)16-18-56-47-45(33-11-14-41(52)42(53)27-33)63(49(66)59-47)23-5-21-61-25-19-54-31-61/h1-4,7-14,19-20,25-32,45-46,58H,5-6,15-18,21-24H2,(H,56,59,66)(H,57,60,67)
InChIKeyGBBWXDOUPOGCHB-UHFFFAOYSA-N
MW937.91 g/mol
LogP9.55
Rot. Bonds17

About 5-(4-chloro-3-fluorophenyl)-4-[2-[1-[3-[2-[[5-(2-chlorophenyl)-1-(3-imidazol-1-ylpropyl)-2-oxoimidazolidin-4-ylidene]amino]ethyl]-1H-indol-6-yl]indol-3-yl]ethylimino]-1-(3-imidazol-1-ylpropyl)imidazolidin-2-one

5-(4-chloro-3-fluorophenyl)-4-[2-[1-[3-[2-[[5-(2-chlorophenyl)-1-(3-imidazol-1-ylpropyl)-2-oxoimidazolidin-4-ylidene]amino]ethyl]-1H-indol-6-yl]indol-3-yl]ethylimino]-1-(3-imidazol-1-ylpropyl)imidazolidin-2-one (PubChem CID 143667519) has the molecular formula C50H47Cl2FN12O2 and a molecular weight of 937.91 g/mol. Its IUPAC name is 5-(4-chloro-3-fluorophenyl)-4-[2-[1-[3-[2-[[5-(2-chlorophenyl)-1-(3-imidazol-1-ylpropyl)-2-oxoimidazolidin-4-ylidene]amino]ethyl]-1H-indol-6-yl]indol-3-yl]ethylimino]-1-(3-imidazol-1-ylpropyl)imidazolidin-2-one.

Molecular Properties

Compound Name5-(4-chloro-3-fluorophenyl)-4-[2-[1-[3-[2-[[5-(2-chlorophenyl)-1-(3-imidazol-1-ylpropyl)-2-oxoimidazolidin-4-ylidene]amino]ethyl]-1H-indol-6-yl]indol-3-yl]ethylimino]-1-(3-imidazol-1-ylpropyl)imidazolidin-2-one
PubChem CID143667519
Molecular FormulaC50H47Cl2FN12O2
Molecular Weight937.91 g/mol
Exact Mass936.33
IUPAC Name5-(4-chloro-3-fluorophenyl)-4-[2-[1-[3-[2-[[5-(2-chlorophenyl)-1-(3-imidazol-1-ylpropyl)-2-oxoimidazolidin-4-ylidene]amino]ethyl]-1H-indol-6-yl]indol-3-yl]ethylimino]-1-(3-imidazol-1-ylpropyl)imidazolidin-2-one
SMILESO=C1N/C(=N\CCc2c[nH]c3cc(-n4cc(CC/N=C5/NC(=O)N(CCCn6ccnc6)C5c5ccc(Cl)c(F)c5)c5ccccc54)ccc23)C(c2ccccc2Cl)N1CCCn1ccnc1
InChIInChI=1S/C50H47Cl2FN12O2/c51-40-9-3-1-8-39(40)46-48(60-50(67)64(46)24-6-22-62-26-20-55-32-62)57-17-15-34-29-58-43-28-36(12-13-37(34)43)65-30-35(38-7-2-4-10-44(38)65)16-18-56-47-45(33-11-14-41(52)42(53)27-33)63(49(66)59-47)23-5-21-61-25-19-54-31-61/h1-4,7-14,19-20,25-32,45-46,58H,5-6,15-18,21-24H2,(H,56,59,66)(H,57,60,67)
InChIKeyGBBWXDOUPOGCHB-UHFFFAOYSA-N
XLogP9.55
TPSA145.76 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds17
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500937.91
LogP ≤ 59.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 5-(4-chloro-3-fluorophenyl)-4-[2-[1-[3-[2-[[5-(2-chlorophenyl)-1-(3-imidazol-1-ylpropyl)-2-oxoimidazolidin-4-ylidene]amino]ethyl]-1H-indol-6-yl]indol-3-yl]ethylimino]-1-(3-imidazol-1-ylpropyl)imidazolidin-2-one with MolForge

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Related Compounds

(S)-N-[1-Benzylcarbamoyl-2-(3H-imidazol-4-yl)-ethyl]-2-{3-[1-(2,6-dichloro-benzyl)-3-pyrrolidin-1-ylmethyl-1H-indol-6-yl]-ureido}-3-(3,4-difluoro-phenyl)-propionamide
CID 44306698
(S)-N-[1-((S)-3-Amino-propylcarbamoyl)-2-(1H-imidazol-4-yl)-ethyl]-3-(4-chloro-phenyl)-2-{3-[1-(2,6-dichloro-benzyl)-3-pyrrolidin-1-ylmethyl-1H-indol-6-yl]-ureido}-propionamide
CID 44310323
3-((2S,4R)-2-(5-(3-chlorophenyl)-1H-imidazol-2-yl)-4-fluoropyrrolidine-1-carboxamido)-1H-indole-1-carboxamide
CID 118323512
Indolicidin & Pyrimethamine
CID 16130479
4-(4-chloro-3-fluorophenyl)-3-(3-imidazol-1-ylpropyl)-5-[2-(1H-indol-3-yl)ethylamino]-1H-imidazol-2-one
CID 90769747
3-[[2-[5-(3-chlorophenyl)-1H-imidazol-2-yl]-4-fluoropyrrolidine-1-carbonyl]amino]indole-1-carboxamide
CID 123877948
3-[[(2S,4R)-2-[5-(6-chloro-2-pyridinyl)-1H-imidazol-2-yl]-4-fluoropyrrolidine-1-carbonyl]amino]indole-1-carboxamide
CID 134202796
5-(4-chloro-3-fluorophenyl)-1-(3-imidazol-1-ylpropyl)-4-[2-(1H-indol-3-yl)ethylimino]imidazolidin-2-one
CID 136201066
1-(5-chloro-1H-indol-3-yl)-3-[1-(4,4-difluorocyclohexyl)imidazol-4-yl]urea;1-(4,4-difluorocyclohexyl)imidazol-4-amine
CID 156565977
1-(5-chloro-2-fluorophenyl)-3-[1-(1H-pyrrolo[2,3-b]pyridin-4-ylmethyl)indol-4-yl]urea;1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[1-(1H-pyrrolo[2,3-b]pyridin-4-ylmethyl)indol-4-yl]urea
CID 159446125
(2S)-N-[(2S)-1-(benzylamino)-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-2-[[1-[(2,6-dichlorophenyl)methyl]-3-(pyrrolidin-1-ylmethyl)indol-6-yl]carbamoylamino]-3-(3,4-difluorophenyl)propanamide
CID 101140927
4-(2-chlorophenyl)-3-(3-imidazol-1-ylpropyl)-5-[2-(1H-indol-3-yl)ethylamino]-1H-imidazol-2-one
CID 90793593

Frequently Asked Questions

What is the IUPAC name of 5-(4-chloro-3-fluorophenyl)-4-[2-[1-[3-[2-[[5-(2-chlorophenyl)-1-(3-imidazol-1-ylpropyl)-2-oxoimidazolidin-4-ylidene]amino]ethyl]-1H-indol-6-yl]indol-3-yl]ethylimino]-1-(3-imidazol-1-ylpropyl)imidazolidin-2-one?
The IUPAC name of 5-(4-chloro-3-fluorophenyl)-4-[2-[1-[3-[2-[[5-(2-chlorophenyl)-1-(3-imidazol-1-ylpropyl)-2-oxoimidazolidin-4-ylidene]amino]ethyl]-1H-indol-6-yl]indol-3-yl]ethylimino]-1-(3-imidazol-1-ylpropyl)imidazolidin-2-one (CID 143667519) is 5-(4-chloro-3-fluorophenyl)-4-[2-[1-[3-[2-[[5-(2-chlorophenyl)-1-(3-imidazol-1-ylpropyl)-2-oxoimidazolidin-4-ylidene]amino]ethyl]-1H-indol-6-yl]indol-3-yl]ethylimino]-1-(3-imidazol-1-ylpropyl)imidazolidin-2-one.
What is the SMILES notation for 5-(4-chloro-3-fluorophenyl)-4-[2-[1-[3-[2-[[5-(2-chlorophenyl)-1-(3-imidazol-1-ylpropyl)-2-oxoimidazolidin-4-ylidene]amino]ethyl]-1H-indol-6-yl]indol-3-yl]ethylimino]-1-(3-imidazol-1-ylpropyl)imidazolidin-2-one?
The canonical SMILES for 5-(4-chloro-3-fluorophenyl)-4-[2-[1-[3-[2-[[5-(2-chlorophenyl)-1-(3-imidazol-1-ylpropyl)-2-oxoimidazolidin-4-ylidene]amino]ethyl]-1H-indol-6-yl]indol-3-yl]ethylimino]-1-(3-imidazol-1-ylpropyl)imidazolidin-2-one is O=C1N/C(=N\CCc2c[nH]c3cc(-n4cc(CC/N=C5/NC(=O)N(CCCn6ccnc6)C5c5ccc(Cl)c(F)c5)c5ccccc54)ccc23)C(c2ccccc2Cl)N1CCCn1ccnc1.
What is the InChIKey of 5-(4-chloro-3-fluorophenyl)-4-[2-[1-[3-[2-[[5-(2-chlorophenyl)-1-(3-imidazol-1-ylpropyl)-2-oxoimidazolidin-4-ylidene]amino]ethyl]-1H-indol-6-yl]indol-3-yl]ethylimino]-1-(3-imidazol-1-ylpropyl)imidazolidin-2-one?
The InChIKey is GBBWXDOUPOGCHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H47Cl2FN12O2/c51-40-9-3-1-8-39(40)46-48(60-50(67)64(46)24-6-22-62-26-20-55-32-62)57-17-15-34-29-58-43-28-36(12-13-37(34)43)65-30-35(38-7-2-4-10-44(38)65)16-18-56-47-45(33-11-14-41(52)42(53)27-33)63(49(66)59-47)23-5-21-61-25-19-54-31-61/h1-4,7-14,19-20,25-32,45-46,58H,5-6,15-18,21-24H2,(H,56,59,66)(H,57,60,67).
What are the key properties of 5-(4-chloro-3-fluorophenyl)-4-[2-[1-[3-[2-[[5-(2-chlorophenyl)-1-(3-imidazol-1-ylpropyl)-2-oxoimidazolidin-4-ylidene]amino]ethyl]-1H-indol-6-yl]indol-3-yl]ethylimino]-1-(3-imidazol-1-ylpropyl)imidazolidin-2-one?
5-(4-chloro-3-fluorophenyl)-4-[2-[1-[3-[2-[[5-(2-chlorophenyl)-1-(3-imidazol-1-ylpropyl)-2-oxoimidazolidin-4-ylidene]amino]ethyl]-1H-indol-6-yl]indol-3-yl]ethylimino]-1-(3-imidazol-1-ylpropyl)imidazolidin-2-one has a molecular weight of 937.91 g/mol, XLogP of 9.55, 17 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chloro-3-fluorophenyl)-4-[2-[1-[3-[2-[[5-(2-chlorophenyl)-1-(3-imidazol-1-ylpropyl)-2-oxoimidazolidin-4-ylidene]amino]ethyl]-1H-indol-6-yl]indol-3-yl]ethylimino]-1-(3-imidazol-1-ylpropyl)imidazolidin-2-one is sourced from PubChem (CID 143667519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).