1-benzyl-6-[1-benzyl-7-(1-benzyl-2-ethyl-5-hydroxyindole-3-carbonyl)oxyindole-3-carbonyl]oxyindole-3-carboxylic acid

C50H39N3O7 — CID 91014465

IUPAC1-benzyl-6-[1-benzyl-7-(1-benzyl-2-ethyl-5-hydroxyindole-3-carbonyl)oxyindole-3-carbonyl]oxyindole-3-carboxylic acid
SMILESCCc1c(C(=O)Oc2cccc3c(C(=O)Oc4ccc5c(C(=O)O)cn(Cc6ccccc6)c5c4)cn(Cc4ccccc4)c23)c2cc(O)ccc2n1Cc1ccccc1
InChIInChI=1S/C50H39N3O7/c1-2-42-46(39-25-35(54)21-24-43(39)53(42)29-34-17-10-5-11-18-34)50(58)60-45-20-12-19-38-41(31-52(47(38)45)28-33-15-8-4-9-16-33)49(57)59-36-22-23-37-40(48(55)56)30-51(44(37)26-36)27-32-13-6-3-7-14-32/h3-26,30-31,54H,2,27-29H2,1H3,(H,55,56)
InChIKeyFPDMDLHGMRLVMP-UHFFFAOYSA-N
MW793.88 g/mol
LogP10.10
Rot. Bonds12

About 1-benzyl-6-[1-benzyl-7-(1-benzyl-2-ethyl-5-hydroxyindole-3-carbonyl)oxyindole-3-carbonyl]oxyindole-3-carboxylic acid

1-benzyl-6-[1-benzyl-7-(1-benzyl-2-ethyl-5-hydroxyindole-3-carbonyl)oxyindole-3-carbonyl]oxyindole-3-carboxylic acid (PubChem CID 91014465) has the molecular formula C50H39N3O7 and a molecular weight of 793.88 g/mol. Its IUPAC name is 1-benzyl-6-[1-benzyl-7-(1-benzyl-2-ethyl-5-hydroxyindole-3-carbonyl)oxyindole-3-carbonyl]oxyindole-3-carboxylic acid.

Molecular Properties

Compound Name1-benzyl-6-[1-benzyl-7-(1-benzyl-2-ethyl-5-hydroxyindole-3-carbonyl)oxyindole-3-carbonyl]oxyindole-3-carboxylic acid
PubChem CID91014465
Molecular FormulaC50H39N3O7
Molecular Weight793.88 g/mol
Exact Mass793.28
IUPAC Name1-benzyl-6-[1-benzyl-7-(1-benzyl-2-ethyl-5-hydroxyindole-3-carbonyl)oxyindole-3-carbonyl]oxyindole-3-carboxylic acid
SMILESCCc1c(C(=O)Oc2cccc3c(C(=O)Oc4ccc5c(C(=O)O)cn(Cc6ccccc6)c5c4)cn(Cc4ccccc4)c23)c2cc(O)ccc2n1Cc1ccccc1
InChIInChI=1S/C50H39N3O7/c1-2-42-46(39-25-35(54)21-24-43(39)53(42)29-34-17-10-5-11-18-34)50(58)60-45-20-12-19-38-41(31-52(47(38)45)28-33-15-8-4-9-16-33)49(57)59-36-22-23-37-40(48(55)56)30-51(44(37)26-36)27-32-13-6-3-7-14-32/h3-26,30-31,54H,2,27-29H2,1H3,(H,55,56)
InChIKeyFPDMDLHGMRLVMP-UHFFFAOYSA-N
XLogP10.10
TPSA124.92 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500793.88
LogP ≤ 510.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

3-[1-[[4-(6-Ethoxy-3-pyridinyl)phenyl]methyl]-5-[(5-methyl-2-pyridinyl)methoxy]-3-(2-phenylacetyl)indol-2-yl]-2,2-dimethylpropanoic acid
CID 56850394
4-[[(2S,4S)-4-fluoro-1-[2-[2-(1-methylindol-3-yl)-1,3-benzoxazol-6-yl]acetyl]pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid
CID 57391339
5-Methoxy-3-[5-(5-methoxy-1-methylindol-3-yl)furan-2-yl]-1-methylindole
CID 45028187
5-[3-(4-Methoxybenzoyl)-1-(oxan-4-ylmethyl)indol-7-yl]oxypentanoic acid
CID 145989580
Ethyl 1-benzyl-5-[[1-(2-methoxyphenyl)triazol-4-yl]methoxy]-2-methylindole-3-carboxylate
CID 155548099
2-(Carboxymethyl)-1-(9-ethylcarbazol-3-yl)-5-[4-(trifluoromethyl)phenoxy]indole-3-carboxylic acid
CID 66657634
4-[fluoro-[(2S)-1-[2-[2-(1-methylindol-3-yl)-1,3-benzoxazol-6-yl]acetyl]pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid
CID 67406219
2-[3-[(4-Fluorophenyl)-phenylcarbamoyl]indol-1-yl]-4-methoxy-5-phenylmethoxybenzoic acid
CID 121362990
4-[3-[4-[1-(4-Methylphenyl)-3-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]propoxy]benzoyl]indol-1-yl]butanoic acid
CID 9810417
4-[3-[4-[3-[4-(2-Methoxyphenyl)piperazin-1-yl]-1-(4-methylphenyl)propoxy]benzoyl]indol-1-yl]butanoic acid
CID 19085551
Methyl 1-[2-(4-ethylphenoxy)ethyl]-5-hydroxy-2-methyl-1H-indole-3-carboxylate
CID 612870
ethyl 1-[2-(biphenyl-4-yloxy)ethyl]-5-hydroxy-2-methyl-1H-indole-3-carboxylate
CID 1036171

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-6-[1-benzyl-7-(1-benzyl-2-ethyl-5-hydroxyindole-3-carbonyl)oxyindole-3-carbonyl]oxyindole-3-carboxylic acid?
The IUPAC name of 1-benzyl-6-[1-benzyl-7-(1-benzyl-2-ethyl-5-hydroxyindole-3-carbonyl)oxyindole-3-carbonyl]oxyindole-3-carboxylic acid (CID 91014465) is 1-benzyl-6-[1-benzyl-7-(1-benzyl-2-ethyl-5-hydroxyindole-3-carbonyl)oxyindole-3-carbonyl]oxyindole-3-carboxylic acid.
What is the SMILES notation for 1-benzyl-6-[1-benzyl-7-(1-benzyl-2-ethyl-5-hydroxyindole-3-carbonyl)oxyindole-3-carbonyl]oxyindole-3-carboxylic acid?
The canonical SMILES for 1-benzyl-6-[1-benzyl-7-(1-benzyl-2-ethyl-5-hydroxyindole-3-carbonyl)oxyindole-3-carbonyl]oxyindole-3-carboxylic acid is CCc1c(C(=O)Oc2cccc3c(C(=O)Oc4ccc5c(C(=O)O)cn(Cc6ccccc6)c5c4)cn(Cc4ccccc4)c23)c2cc(O)ccc2n1Cc1ccccc1.
What is the InChIKey of 1-benzyl-6-[1-benzyl-7-(1-benzyl-2-ethyl-5-hydroxyindole-3-carbonyl)oxyindole-3-carbonyl]oxyindole-3-carboxylic acid?
The InChIKey is FPDMDLHGMRLVMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H39N3O7/c1-2-42-46(39-25-35(54)21-24-43(39)53(42)29-34-17-10-5-11-18-34)50(58)60-45-20-12-19-38-41(31-52(47(38)45)28-33-15-8-4-9-16-33)49(57)59-36-22-23-37-40(48(55)56)30-51(44(37)26-36)27-32-13-6-3-7-14-32/h3-26,30-31,54H,2,27-29H2,1H3,(H,55,56).
What are the key properties of 1-benzyl-6-[1-benzyl-7-(1-benzyl-2-ethyl-5-hydroxyindole-3-carbonyl)oxyindole-3-carbonyl]oxyindole-3-carboxylic acid?
1-benzyl-6-[1-benzyl-7-(1-benzyl-2-ethyl-5-hydroxyindole-3-carbonyl)oxyindole-3-carbonyl]oxyindole-3-carboxylic acid has a molecular weight of 793.88 g/mol, XLogP of 10.10, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-6-[1-benzyl-7-(1-benzyl-2-ethyl-5-hydroxyindole-3-carbonyl)oxyindole-3-carbonyl]oxyindole-3-carboxylic acid is sourced from PubChem (CID 91014465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).