2-[1-(4-chlorobenzoyl)-1-[1-[1-(4-chlorobenzoyl)-6-fluoro-5-hydroxy-2-methylindol-3-yl]-2-[[1-[1-(4-chlorobenzoyl)-6-fluoro-5-hydroxy-2-methylindol-3-yl]-2-[[1-[1-(4-chlorobenzoyl)-6-fluoro-5-hydroxy-2-methylindol-3-yl]-2-oxo-2-(propylamino)ethyl]-methylamino]-2-oxoethyl]-[1-[1-(4-chlorobenzoyl)-6-fluoro-5-hydroxy-2-methylindol-3-yl]-2-(ethylamino)-2-oxoethyl]amino]-2-oxoethyl]-6-fluoro-5-hydroxy-2-methylindol-1-ium-3-yl]-2-[1-(4-chlorobenzoyl)-6-fluoro-5-hydroxy-2-methylindol-3-yl]acetate

C112H82Cl6F6N10O18 — CID 87898332

IUPAC2-[1-(4-chlorobenzoyl)-1-[1-[1-(4-chlorobenzoyl)-6-fluoro-5-hydroxy-2-methylindol-3-yl]-2-[[1-[1-(4-chlorobenzoyl)-6-fluoro-5-hydroxy-2-methylindol-3-yl]-2-[[1-[1-(4-chlorobenzoyl)-6-fluoro-5-hydroxy-2-methylindol-3-yl]-2-oxo-2-(propylamino)ethyl]-methylamino]-2-oxoethyl]-[1-[1-(4-chlorobenzoyl)-6-fluoro-5-hydroxy-2-methylindol-3-yl]-2-(ethylamino)-2-oxoethyl]amino]-2-oxoethyl]-6-fluoro-5-hydroxy-2-methylindol-1-ium-3-yl]-2-[1-(4-chlorobenzoyl)-6-fluoro-5-hydroxy-2-methylindol-3-yl]acetate
SMILESCCCNC(=O)C(c1c(C)n(C(=O)c2ccc(Cl)cc2)c2cc(F)c(O)cc12)N(C)C(=O)C(c1c(C)n(C(=O)c2ccc(Cl)cc2)c2cc(F)c(O)cc12)N(C(=O)C(c1c(C)n(C(=O)c2ccc(Cl)cc2)c2cc(F)c(O)cc12)[N+]1(C(=O)c2ccc(Cl)cc2)C(C)=C(C(C(=O)[O-])c2c(C)n(C(=O)c3ccc(Cl)cc3)c3cc(F)c(O)cc23)c2cc(O)c(F)cc21)C(C(=O)NCC)c1c(C)n(C(=O)c2ccc(Cl)cc2)c2cc(F)c(O)cc12
InChIInChI=1S/C112H82Cl6F6N10O18/c1-10-36-126-102(141)98(92-50(4)129(80-44-74(120)86(136)38-68(80)92)105(144)56-14-26-62(114)27-15-56)127(9)109(148)100(94-52(6)131(82-46-76(122)88(138)40-70(82)94)107(146)58-18-30-64(116)31-19-58)133(99(103(142)125-11-2)93-51(5)130(81-45-75(121)87(137)39-69(81)93)106(145)57-16-28-63(115)29-17-57)110(149)101(95-53(7)132(83-47-77(123)89(139)41-71(83)95)108(147)59-20-32-65(117)33-21-59)134(111(150)60-22-34-66(118)35-23-60)54(8)96(72-42-90(140)78(124)48-84(72)134)97(112(151)152)91-49(3)128(79-43-73(119)85(135)37-67(79)91)104(143)55-12-24-61(113)25-13-55/h12-35,37-48,97-101H,10-11,36H2,1-9H3,(H8-,125,126,135,136,137,138,139,140,141,142,151,152)
InChIKeyLLRJEFLKTQQYBF-UHFFFAOYSA-N
MW2182.65 g/mol
LogP21.77
Rot. Bonds24

About 2-[1-(4-chlorobenzoyl)-1-[1-[1-(4-chlorobenzoyl)-6-fluoro-5-hydroxy-2-methylindol-3-yl]-2-[[1-[1-(4-chlorobenzoyl)-6-fluoro-5-hydroxy-2-methylindol-3-yl]-2-[[1-[1-(4-chlorobenzoyl)-6-fluoro-5-hydroxy-2-methylindol-3-yl]-2-oxo-2-(propylamino)ethyl]-methylamino]-2-oxoethyl]-[1-[1-(4-chlorobenzoyl)-6-fluoro-5-hydroxy-2-methylindol-3-yl]-2-(ethylamino)-2-oxoethyl]amino]-2-oxoethyl]-6-fluoro-5-hydroxy-2-methylindol-1-ium-3-yl]-2-[1-(4-chlorobenzoyl)-6-fluoro-5-hydroxy-2-methylindol-3-yl]acetate

2-[1-(4-chlorobenzoyl)-1-[1-[1-(4-chlorobenzoyl)-6-fluoro-5-hydroxy-2-methylindol-3-yl]-2-[[1-[1-(4-chlorobenzoyl)-6-fluoro-5-hydroxy-2-methylindol-3-yl]-2-[[1-[1-(4-chlorobenzoyl)-6-fluoro-5-hydroxy-2-methylindol-3-yl]-2-oxo-2-(propylamino)ethyl]-methylamino]-2-oxoethyl]-[1-[1-(4-chlorobenzoyl)-6-fluoro-5-hydroxy-2-methylindol-3-yl]-2-(ethylamino)-2-oxoethyl]amino]-2-oxoethyl]-6-fluoro-5-hydroxy-2-methylindol-1-ium-3-yl]-2-[1-(4-chlorobenzoyl)-6-fluoro-5-hydroxy-2-methylindol-3-yl]acetate (PubChem CID 87898332) has the molecular formula C112H82Cl6F6N10O18 and a molecular weight of 2182.65 g/mol. Its IUPAC name is 2-[1-(4-chlorobenzoyl)-1-[1-[1-(4-chlorobenzoyl)-6-fluoro-5-hydroxy-2-methylindol-3-yl]-2-[[1-[1-(4-chlorobenzoyl)-6-fluoro-5-hydroxy-2-methylindol-3-yl]-2-[[1-[1-(4-chlorobenzoyl)-6-fluoro-5-hydroxy-2-methylindol-3-yl]-2-oxo-2-(propylamino)ethyl]-methylamino]-2-oxoethyl]-[1-[1-(4-chlorobenzoyl)-6-fluoro-5-hydroxy-2-methylindol-3-yl]-2-(ethylamino)-2-oxoethyl]amino]-2-oxoethyl]-6-fluoro-5-hydroxy-2-methylindol-1-ium-3-yl]-2-[1-(4-chlorobenzoyl)-6-fluoro-5-hydroxy-2-methylindol-3-yl]acetate.

Molecular Properties

Compound Name2-[1-(4-chlorobenzoyl)-1-[1-[1-(4-chlorobenzoyl)-6-fluoro-5-hydroxy-2-methylindol-3-yl]-2-[[1-[1-(4-chlorobenzoyl)-6-fluoro-5-hydroxy-2-methylindol-3-yl]-2-[[1-[1-(4-chlorobenzoyl)-6-fluoro-5-hydroxy-2-methylindol-3-yl]-2-oxo-2-(propylamino)ethyl]-methylamino]-2-oxoethyl]-[1-[1-(4-chlorobenzoyl)-6-fluoro-5-hydroxy-2-methylindol-3-yl]-2-(ethylamino)-2-oxoethyl]amino]-2-oxoethyl]-6-fluoro-5-hydroxy-2-methylindol-1-ium-3-yl]-2-[1-(4-chlorobenzoyl)-6-fluoro-5-hydroxy-2-methylindol-3-yl]acetate
PubChem CID87898332
Molecular FormulaC112H82Cl6F6N10O18
Molecular Weight2182.65 g/mol
Exact Mass2178.38
IUPAC Name2-[1-(4-chlorobenzoyl)-1-[1-[1-(4-chlorobenzoyl)-6-fluoro-5-hydroxy-2-methylindol-3-yl]-2-[[1-[1-(4-chlorobenzoyl)-6-fluoro-5-hydroxy-2-methylindol-3-yl]-2-[[1-[1-(4-chlorobenzoyl)-6-fluoro-5-hydroxy-2-methylindol-3-yl]-2-oxo-2-(propylamino)ethyl]-methylamino]-2-oxoethyl]-[1-[1-(4-chlorobenzoyl)-6-fluoro-5-hydroxy-2-methylindol-3-yl]-2-(ethylamino)-2-oxoethyl]amino]-2-oxoethyl]-6-fluoro-5-hydroxy-2-methylindol-1-ium-3-yl]-2-[1-(4-chlorobenzoyl)-6-fluoro-5-hydroxy-2-methylindol-3-yl]acetate
SMILESCCCNC(=O)C(c1c(C)n(C(=O)c2ccc(Cl)cc2)c2cc(F)c(O)cc12)N(C)C(=O)C(c1c(C)n(C(=O)c2ccc(Cl)cc2)c2cc(F)c(O)cc12)N(C(=O)C(c1c(C)n(C(=O)c2ccc(Cl)cc2)c2cc(F)c(O)cc12)[N+]1(C(=O)c2ccc(Cl)cc2)C(C)=C(C(C(=O)[O-])c2c(C)n(C(=O)c3ccc(Cl)cc3)c3cc(F)c(O)cc23)c2cc(O)c(F)cc21)C(C(=O)NCC)c1c(C)n(C(=O)c2ccc(Cl)cc2)c2cc(F)c(O)cc12
InChIInChI=1S/C112H82Cl6F6N10O18/c1-10-36-126-102(141)98(92-50(4)129(80-44-74(120)86(136)38-68(80)92)105(144)56-14-26-62(114)27-15-56)127(9)109(148)100(94-52(6)131(82-46-76(122)88(138)40-70(82)94)107(146)58-18-30-64(116)31-19-58)133(99(103(142)125-11-2)93-51(5)130(81-45-75(121)87(137)39-69(81)93)106(145)57-16-28-63(115)29-17-57)110(149)101(95-53(7)132(83-47-77(123)89(139)41-71(83)95)108(147)59-20-32-65(117)33-21-59)134(111(150)60-22-34-66(118)35-23-60)54(8)96(72-42-90(140)78(124)48-84(72)134)97(112(151)152)91-49(3)128(79-43-73(119)85(135)37-67(79)91)104(143)55-12-24-61(113)25-13-55/h12-35,37-48,97-101H,10-11,36H2,1-9H3,(H8-,125,126,135,136,137,138,139,140,141,142,151,152)
InChIKeyLLRJEFLKTQQYBF-UHFFFAOYSA-N
XLogP21.77
TPSA387.40 Ų
H-Bond Donors8
H-Bond Acceptors23
Rotatable Bonds24
Heavy Atoms152
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002182.65
LogP ≤ 521.77
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1023

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze 2-[1-(4-chlorobenzoyl)-1-[1-[1-(4-chlorobenzoyl)-6-fluoro-5-hydroxy-2-methylindol-3-yl]-2-[[1-[1-(4-chlorobenzoyl)-6-fluoro-5-hydroxy-2-methylindol-3-yl]-2-[[1-[1-(4-chlorobenzoyl)-6-fluoro-5-hydroxy-2-methylindol-3-yl]-2-oxo-2-(propylamino)ethyl]-methylamino]-2-oxoethyl]-[1-[1-(4-chlorobenzoyl)-6-fluoro-5-hydroxy-2-methylindol-3-yl]-2-(ethylamino)-2-oxoethyl]amino]-2-oxoethyl]-6-fluoro-5-hydroxy-2-methylindol-1-ium-3-yl]-2-[1-(4-chlorobenzoyl)-6-fluoro-5-hydroxy-2-methylindol-3-yl]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-chlorobenzoyl)-1-[1-[1-(4-chlorobenzoyl)-6-fluoro-5-hydroxy-2-methylindol-3-yl]-2-[[1-[1-(4-chlorobenzoyl)-6-fluoro-5-hydroxy-2-methylindol-3-yl]-2-[[1-[1-(4-chlorobenzoyl)-6-fluoro-5-hydroxy-2-methylindol-3-yl]-2-oxo-2-(propylamino)ethyl]-methylamino]-2-oxoethyl]-[1-[1-(4-chlorobenzoyl)-6-fluoro-5-hydroxy-2-methylindol-3-yl]-2-(ethylamino)-2-oxoethyl]amino]-2-oxoethyl]-6-fluoro-5-hydroxy-2-methylindol-1-ium-3-yl]-2-[1-(4-chlorobenzoyl)-6-fluoro-5-hydroxy-2-methylindol-3-yl]acetate?
The IUPAC name of 2-[1-(4-chlorobenzoyl)-1-[1-[1-(4-chlorobenzoyl)-6-fluoro-5-hydroxy-2-methylindol-3-yl]-2-[[1-[1-(4-chlorobenzoyl)-6-fluoro-5-hydroxy-2-methylindol-3-yl]-2-[[1-[1-(4-chlorobenzoyl)-6-fluoro-5-hydroxy-2-methylindol-3-yl]-2-oxo-2-(propylamino)ethyl]-methylamino]-2-oxoethyl]-[1-[1-(4-chlorobenzoyl)-6-fluoro-5-hydroxy-2-methylindol-3-yl]-2-(ethylamino)-2-oxoethyl]amino]-2-oxoethyl]-6-fluoro-5-hydroxy-2-methylindol-1-ium-3-yl]-2-[1-(4-chlorobenzoyl)-6-fluoro-5-hydroxy-2-methylindol-3-yl]acetate (CID 87898332) is 2-[1-(4-chlorobenzoyl)-1-[1-[1-(4-chlorobenzoyl)-6-fluoro-5-hydroxy-2-methylindol-3-yl]-2-[[1-[1-(4-chlorobenzoyl)-6-fluoro-5-hydroxy-2-methylindol-3-yl]-2-[[1-[1-(4-chlorobenzoyl)-6-fluoro-5-hydroxy-2-methylindol-3-yl]-2-oxo-2-(propylamino)ethyl]-methylamino]-2-oxoethyl]-[1-[1-(4-chlorobenzoyl)-6-fluoro-5-hydroxy-2-methylindol-3-yl]-2-(ethylamino)-2-oxoethyl]amino]-2-oxoethyl]-6-fluoro-5-hydroxy-2-methylindol-1-ium-3-yl]-2-[1-(4-chlorobenzoyl)-6-fluoro-5-hydroxy-2-methylindol-3-yl]acetate.
What is the SMILES notation for 2-[1-(4-chlorobenzoyl)-1-[1-[1-(4-chlorobenzoyl)-6-fluoro-5-hydroxy-2-methylindol-3-yl]-2-[[1-[1-(4-chlorobenzoyl)-6-fluoro-5-hydroxy-2-methylindol-3-yl]-2-[[1-[1-(4-chlorobenzoyl)-6-fluoro-5-hydroxy-2-methylindol-3-yl]-2-oxo-2-(propylamino)ethyl]-methylamino]-2-oxoethyl]-[1-[1-(4-chlorobenzoyl)-6-fluoro-5-hydroxy-2-methylindol-3-yl]-2-(ethylamino)-2-oxoethyl]amino]-2-oxoethyl]-6-fluoro-5-hydroxy-2-methylindol-1-ium-3-yl]-2-[1-(4-chlorobenzoyl)-6-fluoro-5-hydroxy-2-methylindol-3-yl]acetate?
The canonical SMILES for 2-[1-(4-chlorobenzoyl)-1-[1-[1-(4-chlorobenzoyl)-6-fluoro-5-hydroxy-2-methylindol-3-yl]-2-[[1-[1-(4-chlorobenzoyl)-6-fluoro-5-hydroxy-2-methylindol-3-yl]-2-[[1-[1-(4-chlorobenzoyl)-6-fluoro-5-hydroxy-2-methylindol-3-yl]-2-oxo-2-(propylamino)ethyl]-methylamino]-2-oxoethyl]-[1-[1-(4-chlorobenzoyl)-6-fluoro-5-hydroxy-2-methylindol-3-yl]-2-(ethylamino)-2-oxoethyl]amino]-2-oxoethyl]-6-fluoro-5-hydroxy-2-methylindol-1-ium-3-yl]-2-[1-(4-chlorobenzoyl)-6-fluoro-5-hydroxy-2-methylindol-3-yl]acetate is CCCNC(=O)C(c1c(C)n(C(=O)c2ccc(Cl)cc2)c2cc(F)c(O)cc12)N(C)C(=O)C(c1c(C)n(C(=O)c2ccc(Cl)cc2)c2cc(F)c(O)cc12)N(C(=O)C(c1c(C)n(C(=O)c2ccc(Cl)cc2)c2cc(F)c(O)cc12)[N+]1(C(=O)c2ccc(Cl)cc2)C(C)=C(C(C(=O)[O-])c2c(C)n(C(=O)c3ccc(Cl)cc3)c3cc(F)c(O)cc23)c2cc(O)c(F)cc21)C(C(=O)NCC)c1c(C)n(C(=O)c2ccc(Cl)cc2)c2cc(F)c(O)cc12.
What is the InChIKey of 2-[1-(4-chlorobenzoyl)-1-[1-[1-(4-chlorobenzoyl)-6-fluoro-5-hydroxy-2-methylindol-3-yl]-2-[[1-[1-(4-chlorobenzoyl)-6-fluoro-5-hydroxy-2-methylindol-3-yl]-2-[[1-[1-(4-chlorobenzoyl)-6-fluoro-5-hydroxy-2-methylindol-3-yl]-2-oxo-2-(propylamino)ethyl]-methylamino]-2-oxoethyl]-[1-[1-(4-chlorobenzoyl)-6-fluoro-5-hydroxy-2-methylindol-3-yl]-2-(ethylamino)-2-oxoethyl]amino]-2-oxoethyl]-6-fluoro-5-hydroxy-2-methylindol-1-ium-3-yl]-2-[1-(4-chlorobenzoyl)-6-fluoro-5-hydroxy-2-methylindol-3-yl]acetate?
The InChIKey is LLRJEFLKTQQYBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C112H82Cl6F6N10O18/c1-10-36-126-102(141)98(92-50(4)129(80-44-74(120)86(136)38-68(80)92)105(144)56-14-26-62(114)27-15-56)127(9)109(148)100(94-52(6)131(82-46-76(122)88(138)40-70(82)94)107(146)58-18-30-64(116)31-19-58)133(99(103(142)125-11-2)93-51(5)130(81-45-75(121)87(137)39-69(81)93)106(145)57-16-28-63(115)29-17-57)110(149)101(95-53(7)132(83-47-77(123)89(139)41-71(83)95)108(147)59-20-32-65(117)33-21-59)134(111(150)60-22-34-66(118)35-23-60)54(8)96(72-42-90(140)78(124)48-84(72)134)97(112(151)152)91-49(3)128(79-43-73(119)85(135)37-67(79)91)104(143)55-12-24-61(113)25-13-55/h12-35,37-48,97-101H,10-11,36H2,1-9H3,(H8-,125,126,135,136,137,138,139,140,141,142,151,152).
What are the key properties of 2-[1-(4-chlorobenzoyl)-1-[1-[1-(4-chlorobenzoyl)-6-fluoro-5-hydroxy-2-methylindol-3-yl]-2-[[1-[1-(4-chlorobenzoyl)-6-fluoro-5-hydroxy-2-methylindol-3-yl]-2-[[1-[1-(4-chlorobenzoyl)-6-fluoro-5-hydroxy-2-methylindol-3-yl]-2-oxo-2-(propylamino)ethyl]-methylamino]-2-oxoethyl]-[1-[1-(4-chlorobenzoyl)-6-fluoro-5-hydroxy-2-methylindol-3-yl]-2-(ethylamino)-2-oxoethyl]amino]-2-oxoethyl]-6-fluoro-5-hydroxy-2-methylindol-1-ium-3-yl]-2-[1-(4-chlorobenzoyl)-6-fluoro-5-hydroxy-2-methylindol-3-yl]acetate?
2-[1-(4-chlorobenzoyl)-1-[1-[1-(4-chlorobenzoyl)-6-fluoro-5-hydroxy-2-methylindol-3-yl]-2-[[1-[1-(4-chlorobenzoyl)-6-fluoro-5-hydroxy-2-methylindol-3-yl]-2-[[1-[1-(4-chlorobenzoyl)-6-fluoro-5-hydroxy-2-methylindol-3-yl]-2-oxo-2-(propylamino)ethyl]-methylamino]-2-oxoethyl]-[1-[1-(4-chlorobenzoyl)-6-fluoro-5-hydroxy-2-methylindol-3-yl]-2-(ethylamino)-2-oxoethyl]amino]-2-oxoethyl]-6-fluoro-5-hydroxy-2-methylindol-1-ium-3-yl]-2-[1-(4-chlorobenzoyl)-6-fluoro-5-hydroxy-2-methylindol-3-yl]acetate has a molecular weight of 2182.65 g/mol, XLogP of 21.77, 24 rotatable bonds, 8 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-chlorobenzoyl)-1-[1-[1-(4-chlorobenzoyl)-6-fluoro-5-hydroxy-2-methylindol-3-yl]-2-[[1-[1-(4-chlorobenzoyl)-6-fluoro-5-hydroxy-2-methylindol-3-yl]-2-[[1-[1-(4-chlorobenzoyl)-6-fluoro-5-hydroxy-2-methylindol-3-yl]-2-oxo-2-(propylamino)ethyl]-methylamino]-2-oxoethyl]-[1-[1-(4-chlorobenzoyl)-6-fluoro-5-hydroxy-2-methylindol-3-yl]-2-(ethylamino)-2-oxoethyl]amino]-2-oxoethyl]-6-fluoro-5-hydroxy-2-methylindol-1-ium-3-yl]-2-[1-(4-chlorobenzoyl)-6-fluoro-5-hydroxy-2-methylindol-3-yl]acetate is sourced from PubChem (CID 87898332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).