2-[[(3Z)-8-chloro-3-[[2-[[8-chloro-4-[2-[(6-chloro-1,2,3,4-tetrahydrocarbazol-9-yl)methyl]benzoyl]oxy-1,2,3,4-tetrahydrocarbazol-9-yl]methyl]phenyl]-hydroxymethylidene]-2,4-dihydro-1H-carbazol-9-yl]methyl]-3-methoxybenzoic acid

C61H52Cl3N3O6 — CID 177008902

IUPAC2-[[(3Z)-8-chloro-3-[[2-[[8-chloro-4-[2-[(6-chloro-1,2,3,4-tetrahydrocarbazol-9-yl)methyl]benzoyl]oxy-1,2,3,4-tetrahydrocarbazol-9-yl]methyl]phenyl]-hydroxymethylidene]-2,4-dihydro-1H-carbazol-9-yl]methyl]-3-methoxybenzoic acid
SMILESCOc1cccc(C(=O)O)c1Cn1c2c(c3cccc(Cl)c31)C/C(=C(\O)c1ccccc1Cn1c3c(c4cccc(Cl)c41)C(OC(=O)c1ccccc1Cn1c4c(c5cc(Cl)ccc51)CCCC4)CCC3)CC2
InChIInChI=1S/C61H52Cl3N3O6/c1-72-54-24-10-18-43(60(69)70)47(54)34-67-52-28-26-35(30-45(52)42-17-8-20-48(63)57(42)67)59(68)39-14-4-2-12-36(39)33-66-53-23-11-25-55(56(53)44-19-9-21-49(64)58(44)66)73-61(71)40-15-5-3-13-37(40)32-65-50-22-7-6-16-41(50)46-31-38(62)27-29-51(46)65/h2-5,8-10,12-15,17-21,24,27,29,31,55,68H,6-7,11,16,22-23,25-26,28,30,32-34H2,1H3,(H,69,70)/b59-35-
InChIKeyRZKPBCIHEHKKMW-JROWIGJHSA-N
MW1029.46 g/mol
LogP14.93
Rot. Bonds11

About 2-[[(3Z)-8-chloro-3-[[2-[[8-chloro-4-[2-[(6-chloro-1,2,3,4-tetrahydrocarbazol-9-yl)methyl]benzoyl]oxy-1,2,3,4-tetrahydrocarbazol-9-yl]methyl]phenyl]-hydroxymethylidene]-2,4-dihydro-1H-carbazol-9-yl]methyl]-3-methoxybenzoic acid

2-[[(3Z)-8-chloro-3-[[2-[[8-chloro-4-[2-[(6-chloro-1,2,3,4-tetrahydrocarbazol-9-yl)methyl]benzoyl]oxy-1,2,3,4-tetrahydrocarbazol-9-yl]methyl]phenyl]-hydroxymethylidene]-2,4-dihydro-1H-carbazol-9-yl]methyl]-3-methoxybenzoic acid (PubChem CID 177008902) has the molecular formula C61H52Cl3N3O6 and a molecular weight of 1029.46 g/mol. Its IUPAC name is 2-[[(3Z)-8-chloro-3-[[2-[[8-chloro-4-[2-[(6-chloro-1,2,3,4-tetrahydrocarbazol-9-yl)methyl]benzoyl]oxy-1,2,3,4-tetrahydrocarbazol-9-yl]methyl]phenyl]-hydroxymethylidene]-2,4-dihydro-1H-carbazol-9-yl]methyl]-3-methoxybenzoic acid.

Molecular Properties

Compound Name2-[[(3Z)-8-chloro-3-[[2-[[8-chloro-4-[2-[(6-chloro-1,2,3,4-tetrahydrocarbazol-9-yl)methyl]benzoyl]oxy-1,2,3,4-tetrahydrocarbazol-9-yl]methyl]phenyl]-hydroxymethylidene]-2,4-dihydro-1H-carbazol-9-yl]methyl]-3-methoxybenzoic acid
PubChem CID177008902
Molecular FormulaC61H52Cl3N3O6
Molecular Weight1029.46 g/mol
Exact Mass1027.29
IUPAC Name2-[[(3Z)-8-chloro-3-[[2-[[8-chloro-4-[2-[(6-chloro-1,2,3,4-tetrahydrocarbazol-9-yl)methyl]benzoyl]oxy-1,2,3,4-tetrahydrocarbazol-9-yl]methyl]phenyl]-hydroxymethylidene]-2,4-dihydro-1H-carbazol-9-yl]methyl]-3-methoxybenzoic acid
SMILESCOc1cccc(C(=O)O)c1Cn1c2c(c3cccc(Cl)c31)C/C(=C(\O)c1ccccc1Cn1c3c(c4cccc(Cl)c41)C(OC(=O)c1ccccc1Cn1c4c(c5cc(Cl)ccc51)CCCC4)CCC3)CC2
InChIInChI=1S/C61H52Cl3N3O6/c1-72-54-24-10-18-43(60(69)70)47(54)34-67-52-28-26-35(30-45(52)42-17-8-20-48(63)57(42)67)59(68)39-14-4-2-12-36(39)33-66-53-23-11-25-55(56(53)44-19-9-21-49(64)58(44)66)73-61(71)40-15-5-3-13-37(40)32-65-50-22-7-6-16-41(50)46-31-38(62)27-29-51(46)65/h2-5,8-10,12-15,17-21,24,27,29,31,55,68H,6-7,11,16,22-23,25-26,28,30,32-34H2,1H3,(H,69,70)/b59-35-
InChIKeyRZKPBCIHEHKKMW-JROWIGJHSA-N
XLogP14.93
TPSA107.85 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms73
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001029.46
LogP ≤ 514.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

Analyze 2-[[(3Z)-8-chloro-3-[[2-[[8-chloro-4-[2-[(6-chloro-1,2,3,4-tetrahydrocarbazol-9-yl)methyl]benzoyl]oxy-1,2,3,4-tetrahydrocarbazol-9-yl]methyl]phenyl]-hydroxymethylidene]-2,4-dihydro-1H-carbazol-9-yl]methyl]-3-methoxybenzoic acid with MolForge

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Related Compounds

9-[(2-carboxy-6-methoxyphenyl)methyl]-5,6,7,8-tetrahydrocarbazole-2-carboxylic acid;9-[(2-carboxyphenyl)methyl]-1,2,3,4-tetrahydrocarbazole-3-carboxylic acid
CID 177008886
2-[(4-amino-1,2,3,4-tetrahydrocarbazol-9-yl)methyl]benzoic acid
CID 177008837
2-[[4-(methylamino)-1,2,3,4-tetrahydrocarbazol-9-yl]methyl]benzoic acid
CID 177008935
5-[(2-fluorophenyl)methyl]-7,8,9,10-tetrahydro-6H-cyclohepta[b]indole-4-carboxylic acid
CID 44564616
9-[(2-fluorophenyl)methyl]-5,6,7,8-tetrahydrocarbazole-3-carboxylic acid
CID 84612310
9-benzyl-5-methoxy-1,2,3,4-tetrahydrocarbazole-4-carboxylic acid
CID 22739584
9-[(3-carboxyphenyl)methyl]-5,6,7,8-tetrahydrocarbazole-1-carboxylic acid
CID 10405518
3-methoxy-2-[1-(1,2,3,4-tetrahydrocarbazol-9-yl)ethyl]benzoic acid
CID 177008901
methyl 5-benzyl-4-chloro-1-methoxy-7,8,9,10-tetrahydro-6H-cyclohepta[b]indole-10-carboxylate
CID 21055274
3-[5-[(2,4-dichlorophenyl)methyl]-6,7,8,9,10,11-hexahydrocycloocta[b]indol-4-yl]-N-(4,5-dichlorothiophen-2-yl)sulfonylpropanamide
CID 150345219
(3-chlorophenyl)-[1-[(2,6-dimethoxyphenyl)methyl]piperidin-3-yl]methanone
CID 23723447
N-[6-amino-9-[(2-methoxyphenyl)methyl]-1,2,3,4-tetrahydrocarbazol-3-yl]-2-methylpropanamide
CID 89098778

Frequently Asked Questions

What is the IUPAC name of 2-[[(3Z)-8-chloro-3-[[2-[[8-chloro-4-[2-[(6-chloro-1,2,3,4-tetrahydrocarbazol-9-yl)methyl]benzoyl]oxy-1,2,3,4-tetrahydrocarbazol-9-yl]methyl]phenyl]-hydroxymethylidene]-2,4-dihydro-1H-carbazol-9-yl]methyl]-3-methoxybenzoic acid?
The IUPAC name of 2-[[(3Z)-8-chloro-3-[[2-[[8-chloro-4-[2-[(6-chloro-1,2,3,4-tetrahydrocarbazol-9-yl)methyl]benzoyl]oxy-1,2,3,4-tetrahydrocarbazol-9-yl]methyl]phenyl]-hydroxymethylidene]-2,4-dihydro-1H-carbazol-9-yl]methyl]-3-methoxybenzoic acid (CID 177008902) is 2-[[(3Z)-8-chloro-3-[[2-[[8-chloro-4-[2-[(6-chloro-1,2,3,4-tetrahydrocarbazol-9-yl)methyl]benzoyl]oxy-1,2,3,4-tetrahydrocarbazol-9-yl]methyl]phenyl]-hydroxymethylidene]-2,4-dihydro-1H-carbazol-9-yl]methyl]-3-methoxybenzoic acid.
What is the SMILES notation for 2-[[(3Z)-8-chloro-3-[[2-[[8-chloro-4-[2-[(6-chloro-1,2,3,4-tetrahydrocarbazol-9-yl)methyl]benzoyl]oxy-1,2,3,4-tetrahydrocarbazol-9-yl]methyl]phenyl]-hydroxymethylidene]-2,4-dihydro-1H-carbazol-9-yl]methyl]-3-methoxybenzoic acid?
The canonical SMILES for 2-[[(3Z)-8-chloro-3-[[2-[[8-chloro-4-[2-[(6-chloro-1,2,3,4-tetrahydrocarbazol-9-yl)methyl]benzoyl]oxy-1,2,3,4-tetrahydrocarbazol-9-yl]methyl]phenyl]-hydroxymethylidene]-2,4-dihydro-1H-carbazol-9-yl]methyl]-3-methoxybenzoic acid is COc1cccc(C(=O)O)c1Cn1c2c(c3cccc(Cl)c31)C/C(=C(\O)c1ccccc1Cn1c3c(c4cccc(Cl)c41)C(OC(=O)c1ccccc1Cn1c4c(c5cc(Cl)ccc51)CCCC4)CCC3)CC2.
What is the InChIKey of 2-[[(3Z)-8-chloro-3-[[2-[[8-chloro-4-[2-[(6-chloro-1,2,3,4-tetrahydrocarbazol-9-yl)methyl]benzoyl]oxy-1,2,3,4-tetrahydrocarbazol-9-yl]methyl]phenyl]-hydroxymethylidene]-2,4-dihydro-1H-carbazol-9-yl]methyl]-3-methoxybenzoic acid?
The InChIKey is RZKPBCIHEHKKMW-JROWIGJHSA-N. The full InChI is InChI=1S/C61H52Cl3N3O6/c1-72-54-24-10-18-43(60(69)70)47(54)34-67-52-28-26-35(30-45(52)42-17-8-20-48(63)57(42)67)59(68)39-14-4-2-12-36(39)33-66-53-23-11-25-55(56(53)44-19-9-21-49(64)58(44)66)73-61(71)40-15-5-3-13-37(40)32-65-50-22-7-6-16-41(50)46-31-38(62)27-29-51(46)65/h2-5,8-10,12-15,17-21,24,27,29,31,55,68H,6-7,11,16,22-23,25-26,28,30,32-34H2,1H3,(H,69,70)/b59-35-.
What are the key properties of 2-[[(3Z)-8-chloro-3-[[2-[[8-chloro-4-[2-[(6-chloro-1,2,3,4-tetrahydrocarbazol-9-yl)methyl]benzoyl]oxy-1,2,3,4-tetrahydrocarbazol-9-yl]methyl]phenyl]-hydroxymethylidene]-2,4-dihydro-1H-carbazol-9-yl]methyl]-3-methoxybenzoic acid?
2-[[(3Z)-8-chloro-3-[[2-[[8-chloro-4-[2-[(6-chloro-1,2,3,4-tetrahydrocarbazol-9-yl)methyl]benzoyl]oxy-1,2,3,4-tetrahydrocarbazol-9-yl]methyl]phenyl]-hydroxymethylidene]-2,4-dihydro-1H-carbazol-9-yl]methyl]-3-methoxybenzoic acid has a molecular weight of 1029.46 g/mol, XLogP of 14.93, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3Z)-8-chloro-3-[[2-[[8-chloro-4-[2-[(6-chloro-1,2,3,4-tetrahydrocarbazol-9-yl)methyl]benzoyl]oxy-1,2,3,4-tetrahydrocarbazol-9-yl]methyl]phenyl]-hydroxymethylidene]-2,4-dihydro-1H-carbazol-9-yl]methyl]-3-methoxybenzoic acid is sourced from PubChem (CID 177008902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).