4-[3-[2-[3-[3-[3-[[2-[2,7-bis(4-carboxyphenyl)-1H-indol-3-yl]-1-carboxyethyl]amino]-3-oxopropoxy]-2,2-bis[[3-[[2-[2,7-bis(4-carboxyphenyl)-1H-indol-3-yl]-1-carboxyethyl]amino]-3-oxopropoxy]methyl]propoxy]propanoylamino]-2-carboxyethyl]-2-(4-carboxyphenyl)-1H-indol-7-yl]benzoic acid

C117H100N8O32 — CID 166606604

IUPAC4-[3-[2-[3-[3-[3-[[2-[2,7-bis(4-carboxyphenyl)-1H-indol-3-yl]-1-carboxyethyl]amino]-3-oxopropoxy]-2,2-bis[[3-[[2-[2,7-bis(4-carboxyphenyl)-1H-indol-3-yl]-1-carboxyethyl]amino]-3-oxopropoxy]methyl]propoxy]propanoylamino]-2-carboxyethyl]-2-(4-carboxyphenyl)-1H-indol-7-yl]benzoic acid
SMILESO=C(CCOCC(COCCC(=O)NC(Cc1c(-c2ccc(C(=O)O)cc2)[nH]c2c(-c3ccc(C(=O)O)cc3)cccc12)C(=O)O)(COCCC(=O)NC(Cc1c(-c2ccc(C(=O)O)cc2)[nH]c2c(-c3ccc(C(=O)O)cc3)cccc12)C(=O)O)COCCC(=O)NC(Cc1c(-c2ccc(C(=O)O)cc2)[nH]c2c(-c3ccc(C(=O)O)cc3)cccc12)C(=O)O)NC(Cc1c(-c2ccc(C(=O)O)cc2)[nH]c2c(-c3ccc(C(=O)O)cc3)cccc12)C(=O)O
InChIInChI=1S/C117H100N8O32/c126-93(118-89(113(146)147)53-85-81-9-1-5-77(61-13-29-69(30-14-61)105(130)131)101(81)122-97(85)65-21-37-73(38-22-65)109(138)139)45-49-154-57-117(58-155-50-46-94(127)119-90(114(148)149)54-86-82-10-2-6-78(62-15-31-70(32-16-62)106(132)133)102(82)123-98(86)66-23-39-74(40-24-66)110(140)141,59-156-51-47-95(128)120-91(115(150)151)55-87-83-11-3-7-79(63-17-33-71(34-18-63)107(134)135)103(83)124-99(87)67-25-41-75(42-26-67)111(142)143)60-157-52-48-96(129)121-92(116(152)153)56-88-84-12-4-8-80(64-19-35-72(36-20-64)108(136)137)104(84)125-100(88)68-27-43-76(44-28-68)112(144)145/h1-44,89-92,122-125H,45-60H2,(H,118,126)(H,119,127)(H,120,128)(H,121,129)(H,130,131)(H,132,133)(H,134,135)(H,136,137)(H,138,139)(H,140,141)(H,142,143)(H,144,145)(H,146,147)(H,148,149)(H,150,151)(H,152,153)
InChIKeyBVLUIUUJQGEANW-UHFFFAOYSA-N
MW2130.11 g/mol
LogP15.69
Rot. Bonds52

About 4-[3-[2-[3-[3-[3-[[2-[2,7-bis(4-carboxyphenyl)-1H-indol-3-yl]-1-carboxyethyl]amino]-3-oxopropoxy]-2,2-bis[[3-[[2-[2,7-bis(4-carboxyphenyl)-1H-indol-3-yl]-1-carboxyethyl]amino]-3-oxopropoxy]methyl]propoxy]propanoylamino]-2-carboxyethyl]-2-(4-carboxyphenyl)-1H-indol-7-yl]benzoic acid

4-[3-[2-[3-[3-[3-[[2-[2,7-bis(4-carboxyphenyl)-1H-indol-3-yl]-1-carboxyethyl]amino]-3-oxopropoxy]-2,2-bis[[3-[[2-[2,7-bis(4-carboxyphenyl)-1H-indol-3-yl]-1-carboxyethyl]amino]-3-oxopropoxy]methyl]propoxy]propanoylamino]-2-carboxyethyl]-2-(4-carboxyphenyl)-1H-indol-7-yl]benzoic acid (PubChem CID 166606604) has the molecular formula C117H100N8O32 and a molecular weight of 2130.11 g/mol. Its IUPAC name is 4-[3-[2-[3-[3-[3-[[2-[2,7-bis(4-carboxyphenyl)-1H-indol-3-yl]-1-carboxyethyl]amino]-3-oxopropoxy]-2,2-bis[[3-[[2-[2,7-bis(4-carboxyphenyl)-1H-indol-3-yl]-1-carboxyethyl]amino]-3-oxopropoxy]methyl]propoxy]propanoylamino]-2-carboxyethyl]-2-(4-carboxyphenyl)-1H-indol-7-yl]benzoic acid.

Molecular Properties

Compound Name4-[3-[2-[3-[3-[3-[[2-[2,7-bis(4-carboxyphenyl)-1H-indol-3-yl]-1-carboxyethyl]amino]-3-oxopropoxy]-2,2-bis[[3-[[2-[2,7-bis(4-carboxyphenyl)-1H-indol-3-yl]-1-carboxyethyl]amino]-3-oxopropoxy]methyl]propoxy]propanoylamino]-2-carboxyethyl]-2-(4-carboxyphenyl)-1H-indol-7-yl]benzoic acid
PubChem CID166606604
Molecular FormulaC117H100N8O32
Molecular Weight2130.11 g/mol
Exact Mass2128.64
IUPAC Name4-[3-[2-[3-[3-[3-[[2-[2,7-bis(4-carboxyphenyl)-1H-indol-3-yl]-1-carboxyethyl]amino]-3-oxopropoxy]-2,2-bis[[3-[[2-[2,7-bis(4-carboxyphenyl)-1H-indol-3-yl]-1-carboxyethyl]amino]-3-oxopropoxy]methyl]propoxy]propanoylamino]-2-carboxyethyl]-2-(4-carboxyphenyl)-1H-indol-7-yl]benzoic acid
SMILESO=C(CCOCC(COCCC(=O)NC(Cc1c(-c2ccc(C(=O)O)cc2)[nH]c2c(-c3ccc(C(=O)O)cc3)cccc12)C(=O)O)(COCCC(=O)NC(Cc1c(-c2ccc(C(=O)O)cc2)[nH]c2c(-c3ccc(C(=O)O)cc3)cccc12)C(=O)O)COCCC(=O)NC(Cc1c(-c2ccc(C(=O)O)cc2)[nH]c2c(-c3ccc(C(=O)O)cc3)cccc12)C(=O)O)NC(Cc1c(-c2ccc(C(=O)O)cc2)[nH]c2c(-c3ccc(C(=O)O)cc3)cccc12)C(=O)O
InChIInChI=1S/C117H100N8O32/c126-93(118-89(113(146)147)53-85-81-9-1-5-77(61-13-29-69(30-14-61)105(130)131)101(81)122-97(85)65-21-37-73(38-22-65)109(138)139)45-49-154-57-117(58-155-50-46-94(127)119-90(114(148)149)54-86-82-10-2-6-78(62-15-31-70(32-16-62)106(132)133)102(82)123-98(86)66-23-39-74(40-24-66)110(140)141,59-156-51-47-95(128)120-91(115(150)151)55-87-83-11-3-7-79(63-17-33-71(34-18-63)107(134)135)103(83)124-99(87)67-25-41-75(42-26-67)111(142)143)60-157-52-48-96(129)121-92(116(152)153)56-88-84-12-4-8-80(64-19-35-72(36-20-64)108(136)137)104(84)125-100(88)68-27-43-76(44-28-68)112(144)145/h1-44,89-92,122-125H,45-60H2,(H,118,126)(H,119,127)(H,120,128)(H,121,129)(H,130,131)(H,132,133)(H,134,135)(H,136,137)(H,138,139)(H,140,141)(H,142,143)(H,144,145)(H,146,147)(H,148,149)(H,150,151)(H,152,153)
InChIKeyBVLUIUUJQGEANW-UHFFFAOYSA-N
XLogP15.69
TPSA664.08 Ų
H-Bond Donors20
H-Bond Acceptors20
Rotatable Bonds52
Heavy Atoms157
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002130.11
LogP ≤ 515.69
H-Bond Donors ≤ 520
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

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

Analyze 4-[3-[2-[3-[3-[3-[[2-[2,7-bis(4-carboxyphenyl)-1H-indol-3-yl]-1-carboxyethyl]amino]-3-oxopropoxy]-2,2-bis[[3-[[2-[2,7-bis(4-carboxyphenyl)-1H-indol-3-yl]-1-carboxyethyl]amino]-3-oxopropoxy]methyl]propoxy]propanoylamino]-2-carboxyethyl]-2-(4-carboxyphenyl)-1H-indol-7-yl]benzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[2-[3-[3-[3-[[2-[2,7-bis(4-carboxyphenyl)-1H-indol-3-yl]-1-carboxyethyl]amino]-3-oxopropoxy]-2,2-bis[[3-[[2-[2,7-bis(4-carboxyphenyl)-1H-indol-3-yl]-1-carboxyethyl]amino]-3-oxopropoxy]methyl]propoxy]propanoylamino]-2-carboxyethyl]-2-(4-carboxyphenyl)-1H-indol-7-yl]benzoic acid?
The IUPAC name of 4-[3-[2-[3-[3-[3-[[2-[2,7-bis(4-carboxyphenyl)-1H-indol-3-yl]-1-carboxyethyl]amino]-3-oxopropoxy]-2,2-bis[[3-[[2-[2,7-bis(4-carboxyphenyl)-1H-indol-3-yl]-1-carboxyethyl]amino]-3-oxopropoxy]methyl]propoxy]propanoylamino]-2-carboxyethyl]-2-(4-carboxyphenyl)-1H-indol-7-yl]benzoic acid (CID 166606604) is 4-[3-[2-[3-[3-[3-[[2-[2,7-bis(4-carboxyphenyl)-1H-indol-3-yl]-1-carboxyethyl]amino]-3-oxopropoxy]-2,2-bis[[3-[[2-[2,7-bis(4-carboxyphenyl)-1H-indol-3-yl]-1-carboxyethyl]amino]-3-oxopropoxy]methyl]propoxy]propanoylamino]-2-carboxyethyl]-2-(4-carboxyphenyl)-1H-indol-7-yl]benzoic acid.
What is the SMILES notation for 4-[3-[2-[3-[3-[3-[[2-[2,7-bis(4-carboxyphenyl)-1H-indol-3-yl]-1-carboxyethyl]amino]-3-oxopropoxy]-2,2-bis[[3-[[2-[2,7-bis(4-carboxyphenyl)-1H-indol-3-yl]-1-carboxyethyl]amino]-3-oxopropoxy]methyl]propoxy]propanoylamino]-2-carboxyethyl]-2-(4-carboxyphenyl)-1H-indol-7-yl]benzoic acid?
The canonical SMILES for 4-[3-[2-[3-[3-[3-[[2-[2,7-bis(4-carboxyphenyl)-1H-indol-3-yl]-1-carboxyethyl]amino]-3-oxopropoxy]-2,2-bis[[3-[[2-[2,7-bis(4-carboxyphenyl)-1H-indol-3-yl]-1-carboxyethyl]amino]-3-oxopropoxy]methyl]propoxy]propanoylamino]-2-carboxyethyl]-2-(4-carboxyphenyl)-1H-indol-7-yl]benzoic acid is O=C(CCOCC(COCCC(=O)NC(Cc1c(-c2ccc(C(=O)O)cc2)[nH]c2c(-c3ccc(C(=O)O)cc3)cccc12)C(=O)O)(COCCC(=O)NC(Cc1c(-c2ccc(C(=O)O)cc2)[nH]c2c(-c3ccc(C(=O)O)cc3)cccc12)C(=O)O)COCCC(=O)NC(Cc1c(-c2ccc(C(=O)O)cc2)[nH]c2c(-c3ccc(C(=O)O)cc3)cccc12)C(=O)O)NC(Cc1c(-c2ccc(C(=O)O)cc2)[nH]c2c(-c3ccc(C(=O)O)cc3)cccc12)C(=O)O.
What is the InChIKey of 4-[3-[2-[3-[3-[3-[[2-[2,7-bis(4-carboxyphenyl)-1H-indol-3-yl]-1-carboxyethyl]amino]-3-oxopropoxy]-2,2-bis[[3-[[2-[2,7-bis(4-carboxyphenyl)-1H-indol-3-yl]-1-carboxyethyl]amino]-3-oxopropoxy]methyl]propoxy]propanoylamino]-2-carboxyethyl]-2-(4-carboxyphenyl)-1H-indol-7-yl]benzoic acid?
The InChIKey is BVLUIUUJQGEANW-UHFFFAOYSA-N. The full InChI is InChI=1S/C117H100N8O32/c126-93(118-89(113(146)147)53-85-81-9-1-5-77(61-13-29-69(30-14-61)105(130)131)101(81)122-97(85)65-21-37-73(38-22-65)109(138)139)45-49-154-57-117(58-155-50-46-94(127)119-90(114(148)149)54-86-82-10-2-6-78(62-15-31-70(32-16-62)106(132)133)102(82)123-98(86)66-23-39-74(40-24-66)110(140)141,59-156-51-47-95(128)120-91(115(150)151)55-87-83-11-3-7-79(63-17-33-71(34-18-63)107(134)135)103(83)124-99(87)67-25-41-75(42-26-67)111(142)143)60-157-52-48-96(129)121-92(116(152)153)56-88-84-12-4-8-80(64-19-35-72(36-20-64)108(136)137)104(84)125-100(88)68-27-43-76(44-28-68)112(144)145/h1-44,89-92,122-125H,45-60H2,(H,118,126)(H,119,127)(H,120,128)(H,121,129)(H,130,131)(H,132,133)(H,134,135)(H,136,137)(H,138,139)(H,140,141)(H,142,143)(H,144,145)(H,146,147)(H,148,149)(H,150,151)(H,152,153).
What are the key properties of 4-[3-[2-[3-[3-[3-[[2-[2,7-bis(4-carboxyphenyl)-1H-indol-3-yl]-1-carboxyethyl]amino]-3-oxopropoxy]-2,2-bis[[3-[[2-[2,7-bis(4-carboxyphenyl)-1H-indol-3-yl]-1-carboxyethyl]amino]-3-oxopropoxy]methyl]propoxy]propanoylamino]-2-carboxyethyl]-2-(4-carboxyphenyl)-1H-indol-7-yl]benzoic acid?
4-[3-[2-[3-[3-[3-[[2-[2,7-bis(4-carboxyphenyl)-1H-indol-3-yl]-1-carboxyethyl]amino]-3-oxopropoxy]-2,2-bis[[3-[[2-[2,7-bis(4-carboxyphenyl)-1H-indol-3-yl]-1-carboxyethyl]amino]-3-oxopropoxy]methyl]propoxy]propanoylamino]-2-carboxyethyl]-2-(4-carboxyphenyl)-1H-indol-7-yl]benzoic acid has a molecular weight of 2130.11 g/mol, XLogP of 15.69, 52 rotatable bonds, 20 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[2-[3-[3-[3-[[2-[2,7-bis(4-carboxyphenyl)-1H-indol-3-yl]-1-carboxyethyl]amino]-3-oxopropoxy]-2,2-bis[[3-[[2-[2,7-bis(4-carboxyphenyl)-1H-indol-3-yl]-1-carboxyethyl]amino]-3-oxopropoxy]methyl]propoxy]propanoylamino]-2-carboxyethyl]-2-(4-carboxyphenyl)-1H-indol-7-yl]benzoic acid is sourced from PubChem (CID 166606604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).