2,2-diethyl-1-[[4-[2-ethyl-4-[2-ethyl-6-hydroxy-1-[(2-hydroxyphenyl)methyl]indole-3-carbonyl]oxy-1-[[4-[2-ethyl-4-hydroxy-1-[(2-hydroxyphenyl)methyl]indole-3-carbonyl]oxyphenyl]methyl]indole-3-carbonyl]oxyphenyl]methyl]-7-[2-ethyl-5-hydroxy-1-[(2-hydroxyphenyl)methyl]indole-3-carbonyl]oxy-5-[2-ethyl-6-hydroxy-1-[(4-hydroxyphenyl)methyl]indole-3-carbonyl]oxy-1-[[2-[2-ethyl-7-hydroxy-1-[(4-hydroxyphenyl)methyl]indole-3-carbonyl]oxyphenyl]methyl]-3H-indol-1-ium-3-carboxylic acid

C135H120N7O24+ — CID 87692636

IUPAC2,2-diethyl-1-[[4-[2-ethyl-4-[2-ethyl-6-hydroxy-1-[(2-hydroxyphenyl)methyl]indole-3-carbonyl]oxy-1-[[4-[2-ethyl-4-hydroxy-1-[(2-hydroxyphenyl)methyl]indole-3-carbonyl]oxyphenyl]methyl]indole-3-carbonyl]oxyphenyl]methyl]-7-[2-ethyl-5-hydroxy-1-[(2-hydroxyphenyl)methyl]indole-3-carbonyl]oxy-5-[2-ethyl-6-hydroxy-1-[(4-hydroxyphenyl)methyl]indole-3-carbonyl]oxy-1-[[2-[2-ethyl-7-hydroxy-1-[(4-hydroxyphenyl)methyl]indole-3-carbonyl]oxyphenyl]methyl]-3H-indol-1-ium-3-carboxylic acid
SMILESCCc1c(C(=O)Oc2cc(OC(=O)c3c(CC)n(Cc4ccccc4O)c4ccc(O)cc34)c3c(c2)C(C(=O)O)C(CC)(CC)[N+]3(Cc2ccc(OC(=O)c3c(CC)n(Cc4ccc(OC(=O)c5c(CC)n(Cc6ccccc6O)c6cccc(O)c56)cc4)c4cccc(OC(=O)c5c(CC)n(Cc6ccccc6O)c6cc(O)ccc56)c34)cc2)Cc2ccccc2OC(=O)c2c(CC)n(Cc3ccc(O)cc3)c3c(O)cccc23)c2ccc(O)cc2n1Cc1ccc(O)cc1
InChIInChI=1S/C135H119N7O24/c1-9-98-117(93-61-54-88(146)65-107(93)137(98)70-77-42-50-85(143)51-43-77)129(155)163-92-67-97-125(128(153)154)135(15-7,16-8)142(127(97)116(68-92)166-132(158)120-96-64-87(145)56-63-104(96)138(100(120)11-3)72-81-28-17-21-35-109(81)148,76-84-31-20-24-40-114(84)164-131(157)119-95-32-25-39-113(152)126(95)141(101(119)12-4)71-78-44-52-86(144)53-45-78)75-80-48-59-91(60-49-80)162-134(160)124-103(14-6)136(69-79-46-57-90(58-47-79)161-133(159)123-102(13-5)139(73-82-29-18-22-36-110(82)149)105-33-26-38-112(151)121(105)123)106-34-27-41-115(122(106)124)165-130(156)118-94-62-55-89(147)66-108(94)140(99(118)10-2)74-83-30-19-23-37-111(83)150/h17-68,125H,9-16,69-76H2,1-8H3,(H10-,143,144,145,146,147,148,149,150,151,152,153,154)/p+1
InChIKeyLXFXYJOVNPLEQT-UHFFFAOYSA-O
MW2224.47 g/mol
LogP25.90
Rot. Bonds37

About 2,2-diethyl-1-[[4-[2-ethyl-4-[2-ethyl-6-hydroxy-1-[(2-hydroxyphenyl)methyl]indole-3-carbonyl]oxy-1-[[4-[2-ethyl-4-hydroxy-1-[(2-hydroxyphenyl)methyl]indole-3-carbonyl]oxyphenyl]methyl]indole-3-carbonyl]oxyphenyl]methyl]-7-[2-ethyl-5-hydroxy-1-[(2-hydroxyphenyl)methyl]indole-3-carbonyl]oxy-5-[2-ethyl-6-hydroxy-1-[(4-hydroxyphenyl)methyl]indole-3-carbonyl]oxy-1-[[2-[2-ethyl-7-hydroxy-1-[(4-hydroxyphenyl)methyl]indole-3-carbonyl]oxyphenyl]methyl]-3H-indol-1-ium-3-carboxylic acid

2,2-diethyl-1-[[4-[2-ethyl-4-[2-ethyl-6-hydroxy-1-[(2-hydroxyphenyl)methyl]indole-3-carbonyl]oxy-1-[[4-[2-ethyl-4-hydroxy-1-[(2-hydroxyphenyl)methyl]indole-3-carbonyl]oxyphenyl]methyl]indole-3-carbonyl]oxyphenyl]methyl]-7-[2-ethyl-5-hydroxy-1-[(2-hydroxyphenyl)methyl]indole-3-carbonyl]oxy-5-[2-ethyl-6-hydroxy-1-[(4-hydroxyphenyl)methyl]indole-3-carbonyl]oxy-1-[[2-[2-ethyl-7-hydroxy-1-[(4-hydroxyphenyl)methyl]indole-3-carbonyl]oxyphenyl]methyl]-3H-indol-1-ium-3-carboxylic acid (PubChem CID 87692636) has the molecular formula C135H120N7O24+ and a molecular weight of 2224.47 g/mol. Its IUPAC name is 2,2-diethyl-1-[[4-[2-ethyl-4-[2-ethyl-6-hydroxy-1-[(2-hydroxyphenyl)methyl]indole-3-carbonyl]oxy-1-[[4-[2-ethyl-4-hydroxy-1-[(2-hydroxyphenyl)methyl]indole-3-carbonyl]oxyphenyl]methyl]indole-3-carbonyl]oxyphenyl]methyl]-7-[2-ethyl-5-hydroxy-1-[(2-hydroxyphenyl)methyl]indole-3-carbonyl]oxy-5-[2-ethyl-6-hydroxy-1-[(4-hydroxyphenyl)methyl]indole-3-carbonyl]oxy-1-[[2-[2-ethyl-7-hydroxy-1-[(4-hydroxyphenyl)methyl]indole-3-carbonyl]oxyphenyl]methyl]-3H-indol-1-ium-3-carboxylic acid.

Molecular Properties

Compound Name2,2-diethyl-1-[[4-[2-ethyl-4-[2-ethyl-6-hydroxy-1-[(2-hydroxyphenyl)methyl]indole-3-carbonyl]oxy-1-[[4-[2-ethyl-4-hydroxy-1-[(2-hydroxyphenyl)methyl]indole-3-carbonyl]oxyphenyl]methyl]indole-3-carbonyl]oxyphenyl]methyl]-7-[2-ethyl-5-hydroxy-1-[(2-hydroxyphenyl)methyl]indole-3-carbonyl]oxy-5-[2-ethyl-6-hydroxy-1-[(4-hydroxyphenyl)methyl]indole-3-carbonyl]oxy-1-[[2-[2-ethyl-7-hydroxy-1-[(4-hydroxyphenyl)methyl]indole-3-carbonyl]oxyphenyl]methyl]-3H-indol-1-ium-3-carboxylic acid
PubChem CID87692636
Molecular FormulaC135H120N7O24+
Molecular Weight2224.47 g/mol
Exact Mass2222.84
IUPAC Name2,2-diethyl-1-[[4-[2-ethyl-4-[2-ethyl-6-hydroxy-1-[(2-hydroxyphenyl)methyl]indole-3-carbonyl]oxy-1-[[4-[2-ethyl-4-hydroxy-1-[(2-hydroxyphenyl)methyl]indole-3-carbonyl]oxyphenyl]methyl]indole-3-carbonyl]oxyphenyl]methyl]-7-[2-ethyl-5-hydroxy-1-[(2-hydroxyphenyl)methyl]indole-3-carbonyl]oxy-5-[2-ethyl-6-hydroxy-1-[(4-hydroxyphenyl)methyl]indole-3-carbonyl]oxy-1-[[2-[2-ethyl-7-hydroxy-1-[(4-hydroxyphenyl)methyl]indole-3-carbonyl]oxyphenyl]methyl]-3H-indol-1-ium-3-carboxylic acid
SMILESCCc1c(C(=O)Oc2cc(OC(=O)c3c(CC)n(Cc4ccccc4O)c4ccc(O)cc34)c3c(c2)C(C(=O)O)C(CC)(CC)[N+]3(Cc2ccc(OC(=O)c3c(CC)n(Cc4ccc(OC(=O)c5c(CC)n(Cc6ccccc6O)c6cccc(O)c56)cc4)c4cccc(OC(=O)c5c(CC)n(Cc6ccccc6O)c6cc(O)ccc56)c34)cc2)Cc2ccccc2OC(=O)c2c(CC)n(Cc3ccc(O)cc3)c3c(O)cccc23)c2ccc(O)cc2n1Cc1ccc(O)cc1
InChIInChI=1S/C135H119N7O24/c1-9-98-117(93-61-54-88(146)65-107(93)137(98)70-77-42-50-85(143)51-43-77)129(155)163-92-67-97-125(128(153)154)135(15-7,16-8)142(127(97)116(68-92)166-132(158)120-96-64-87(145)56-63-104(96)138(100(120)11-3)72-81-28-17-21-35-109(81)148,76-84-31-20-24-40-114(84)164-131(157)119-95-32-25-39-113(152)126(95)141(101(119)12-4)71-78-44-52-86(144)53-45-78)75-80-48-59-91(60-49-80)162-134(160)124-103(14-6)136(69-79-46-57-90(58-47-79)161-133(159)123-102(13-5)139(73-82-29-18-22-36-110(82)149)105-33-26-38-112(151)121(105)123)106-34-27-41-115(122(106)124)165-130(156)118-94-62-55-89(147)66-108(94)140(99(118)10-2)74-83-30-19-23-37-111(83)150/h17-68,125H,9-16,69-76H2,1-8H3,(H10-,143,144,145,146,147,148,149,150,151,152,153,154)/p+1
InChIKeyLXFXYJOVNPLEQT-UHFFFAOYSA-O
XLogP25.90
TPSA426.98 Ų
H-Bond Donors11
H-Bond Acceptors29
Rotatable Bonds37
Heavy Atoms166
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002224.47
LogP ≤ 525.90
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1029

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze 2,2-diethyl-1-[[4-[2-ethyl-4-[2-ethyl-6-hydroxy-1-[(2-hydroxyphenyl)methyl]indole-3-carbonyl]oxy-1-[[4-[2-ethyl-4-hydroxy-1-[(2-hydroxyphenyl)methyl]indole-3-carbonyl]oxyphenyl]methyl]indole-3-carbonyl]oxyphenyl]methyl]-7-[2-ethyl-5-hydroxy-1-[(2-hydroxyphenyl)methyl]indole-3-carbonyl]oxy-5-[2-ethyl-6-hydroxy-1-[(4-hydroxyphenyl)methyl]indole-3-carbonyl]oxy-1-[[2-[2-ethyl-7-hydroxy-1-[(4-hydroxyphenyl)methyl]indole-3-carbonyl]oxyphenyl]methyl]-3H-indol-1-ium-3-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,2-diethyl-1-[[4-[2-ethyl-4-[2-ethyl-6-hydroxy-1-[(2-hydroxyphenyl)methyl]indole-3-carbonyl]oxy-1-[[4-[2-ethyl-4-hydroxy-1-[(2-hydroxyphenyl)methyl]indole-3-carbonyl]oxyphenyl]methyl]indole-3-carbonyl]oxyphenyl]methyl]-7-[2-ethyl-5-hydroxy-1-[(2-hydroxyphenyl)methyl]indole-3-carbonyl]oxy-5-[2-ethyl-6-hydroxy-1-[(4-hydroxyphenyl)methyl]indole-3-carbonyl]oxy-1-[[2-[2-ethyl-7-hydroxy-1-[(4-hydroxyphenyl)methyl]indole-3-carbonyl]oxyphenyl]methyl]-3H-indol-1-ium-3-carboxylic acid?
The IUPAC name of 2,2-diethyl-1-[[4-[2-ethyl-4-[2-ethyl-6-hydroxy-1-[(2-hydroxyphenyl)methyl]indole-3-carbonyl]oxy-1-[[4-[2-ethyl-4-hydroxy-1-[(2-hydroxyphenyl)methyl]indole-3-carbonyl]oxyphenyl]methyl]indole-3-carbonyl]oxyphenyl]methyl]-7-[2-ethyl-5-hydroxy-1-[(2-hydroxyphenyl)methyl]indole-3-carbonyl]oxy-5-[2-ethyl-6-hydroxy-1-[(4-hydroxyphenyl)methyl]indole-3-carbonyl]oxy-1-[[2-[2-ethyl-7-hydroxy-1-[(4-hydroxyphenyl)methyl]indole-3-carbonyl]oxyphenyl]methyl]-3H-indol-1-ium-3-carboxylic acid (CID 87692636) is 2,2-diethyl-1-[[4-[2-ethyl-4-[2-ethyl-6-hydroxy-1-[(2-hydroxyphenyl)methyl]indole-3-carbonyl]oxy-1-[[4-[2-ethyl-4-hydroxy-1-[(2-hydroxyphenyl)methyl]indole-3-carbonyl]oxyphenyl]methyl]indole-3-carbonyl]oxyphenyl]methyl]-7-[2-ethyl-5-hydroxy-1-[(2-hydroxyphenyl)methyl]indole-3-carbonyl]oxy-5-[2-ethyl-6-hydroxy-1-[(4-hydroxyphenyl)methyl]indole-3-carbonyl]oxy-1-[[2-[2-ethyl-7-hydroxy-1-[(4-hydroxyphenyl)methyl]indole-3-carbonyl]oxyphenyl]methyl]-3H-indol-1-ium-3-carboxylic acid.
What is the SMILES notation for 2,2-diethyl-1-[[4-[2-ethyl-4-[2-ethyl-6-hydroxy-1-[(2-hydroxyphenyl)methyl]indole-3-carbonyl]oxy-1-[[4-[2-ethyl-4-hydroxy-1-[(2-hydroxyphenyl)methyl]indole-3-carbonyl]oxyphenyl]methyl]indole-3-carbonyl]oxyphenyl]methyl]-7-[2-ethyl-5-hydroxy-1-[(2-hydroxyphenyl)methyl]indole-3-carbonyl]oxy-5-[2-ethyl-6-hydroxy-1-[(4-hydroxyphenyl)methyl]indole-3-carbonyl]oxy-1-[[2-[2-ethyl-7-hydroxy-1-[(4-hydroxyphenyl)methyl]indole-3-carbonyl]oxyphenyl]methyl]-3H-indol-1-ium-3-carboxylic acid?
The canonical SMILES for 2,2-diethyl-1-[[4-[2-ethyl-4-[2-ethyl-6-hydroxy-1-[(2-hydroxyphenyl)methyl]indole-3-carbonyl]oxy-1-[[4-[2-ethyl-4-hydroxy-1-[(2-hydroxyphenyl)methyl]indole-3-carbonyl]oxyphenyl]methyl]indole-3-carbonyl]oxyphenyl]methyl]-7-[2-ethyl-5-hydroxy-1-[(2-hydroxyphenyl)methyl]indole-3-carbonyl]oxy-5-[2-ethyl-6-hydroxy-1-[(4-hydroxyphenyl)methyl]indole-3-carbonyl]oxy-1-[[2-[2-ethyl-7-hydroxy-1-[(4-hydroxyphenyl)methyl]indole-3-carbonyl]oxyphenyl]methyl]-3H-indol-1-ium-3-carboxylic acid is CCc1c(C(=O)Oc2cc(OC(=O)c3c(CC)n(Cc4ccccc4O)c4ccc(O)cc34)c3c(c2)C(C(=O)O)C(CC)(CC)[N+]3(Cc2ccc(OC(=O)c3c(CC)n(Cc4ccc(OC(=O)c5c(CC)n(Cc6ccccc6O)c6cccc(O)c56)cc4)c4cccc(OC(=O)c5c(CC)n(Cc6ccccc6O)c6cc(O)ccc56)c34)cc2)Cc2ccccc2OC(=O)c2c(CC)n(Cc3ccc(O)cc3)c3c(O)cccc23)c2ccc(O)cc2n1Cc1ccc(O)cc1.
What is the InChIKey of 2,2-diethyl-1-[[4-[2-ethyl-4-[2-ethyl-6-hydroxy-1-[(2-hydroxyphenyl)methyl]indole-3-carbonyl]oxy-1-[[4-[2-ethyl-4-hydroxy-1-[(2-hydroxyphenyl)methyl]indole-3-carbonyl]oxyphenyl]methyl]indole-3-carbonyl]oxyphenyl]methyl]-7-[2-ethyl-5-hydroxy-1-[(2-hydroxyphenyl)methyl]indole-3-carbonyl]oxy-5-[2-ethyl-6-hydroxy-1-[(4-hydroxyphenyl)methyl]indole-3-carbonyl]oxy-1-[[2-[2-ethyl-7-hydroxy-1-[(4-hydroxyphenyl)methyl]indole-3-carbonyl]oxyphenyl]methyl]-3H-indol-1-ium-3-carboxylic acid?
The InChIKey is LXFXYJOVNPLEQT-UHFFFAOYSA-O. The full InChI is InChI=1S/C135H119N7O24/c1-9-98-117(93-61-54-88(146)65-107(93)137(98)70-77-42-50-85(143)51-43-77)129(155)163-92-67-97-125(128(153)154)135(15-7,16-8)142(127(97)116(68-92)166-132(158)120-96-64-87(145)56-63-104(96)138(100(120)11-3)72-81-28-17-21-35-109(81)148,76-84-31-20-24-40-114(84)164-131(157)119-95-32-25-39-113(152)126(95)141(101(119)12-4)71-78-44-52-86(144)53-45-78)75-80-48-59-91(60-49-80)162-134(160)124-103(14-6)136(69-79-46-57-90(58-47-79)161-133(159)123-102(13-5)139(73-82-29-18-22-36-110(82)149)105-33-26-38-112(151)121(105)123)106-34-27-41-115(122(106)124)165-130(156)118-94-62-55-89(147)66-108(94)140(99(118)10-2)74-83-30-19-23-37-111(83)150/h17-68,125H,9-16,69-76H2,1-8H3,(H10-,143,144,145,146,147,148,149,150,151,152,153,154)/p+1.
What are the key properties of 2,2-diethyl-1-[[4-[2-ethyl-4-[2-ethyl-6-hydroxy-1-[(2-hydroxyphenyl)methyl]indole-3-carbonyl]oxy-1-[[4-[2-ethyl-4-hydroxy-1-[(2-hydroxyphenyl)methyl]indole-3-carbonyl]oxyphenyl]methyl]indole-3-carbonyl]oxyphenyl]methyl]-7-[2-ethyl-5-hydroxy-1-[(2-hydroxyphenyl)methyl]indole-3-carbonyl]oxy-5-[2-ethyl-6-hydroxy-1-[(4-hydroxyphenyl)methyl]indole-3-carbonyl]oxy-1-[[2-[2-ethyl-7-hydroxy-1-[(4-hydroxyphenyl)methyl]indole-3-carbonyl]oxyphenyl]methyl]-3H-indol-1-ium-3-carboxylic acid?
2,2-diethyl-1-[[4-[2-ethyl-4-[2-ethyl-6-hydroxy-1-[(2-hydroxyphenyl)methyl]indole-3-carbonyl]oxy-1-[[4-[2-ethyl-4-hydroxy-1-[(2-hydroxyphenyl)methyl]indole-3-carbonyl]oxyphenyl]methyl]indole-3-carbonyl]oxyphenyl]methyl]-7-[2-ethyl-5-hydroxy-1-[(2-hydroxyphenyl)methyl]indole-3-carbonyl]oxy-5-[2-ethyl-6-hydroxy-1-[(4-hydroxyphenyl)methyl]indole-3-carbonyl]oxy-1-[[2-[2-ethyl-7-hydroxy-1-[(4-hydroxyphenyl)methyl]indole-3-carbonyl]oxyphenyl]methyl]-3H-indol-1-ium-3-carboxylic acid has a molecular weight of 2224.47 g/mol, XLogP of 25.90, 37 rotatable bonds, 11 hydrogen bond donors, and 29 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-diethyl-1-[[4-[2-ethyl-4-[2-ethyl-6-hydroxy-1-[(2-hydroxyphenyl)methyl]indole-3-carbonyl]oxy-1-[[4-[2-ethyl-4-hydroxy-1-[(2-hydroxyphenyl)methyl]indole-3-carbonyl]oxyphenyl]methyl]indole-3-carbonyl]oxyphenyl]methyl]-7-[2-ethyl-5-hydroxy-1-[(2-hydroxyphenyl)methyl]indole-3-carbonyl]oxy-5-[2-ethyl-6-hydroxy-1-[(4-hydroxyphenyl)methyl]indole-3-carbonyl]oxy-1-[[2-[2-ethyl-7-hydroxy-1-[(4-hydroxyphenyl)methyl]indole-3-carbonyl]oxyphenyl]methyl]-3H-indol-1-ium-3-carboxylic acid is sourced from PubChem (CID 87692636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).