5-[2-[1-[[3-[2-carboxy-5-[2-[1-[(3-methoxyphenyl)methyl]indol-7-yl]ethyl]phenyl]-5-methoxyphenyl]methyl]-2,3-dihydroindol-7-yl]ethyl]thiophene-2-carboxylic acid

C48H44N2O6S — CID 123664282

IUPAC5-[2-[1-[[3-[2-carboxy-5-[2-[1-[(3-methoxyphenyl)methyl]indol-7-yl]ethyl]phenyl]-5-methoxyphenyl]methyl]-2,3-dihydroindol-7-yl]ethyl]thiophene-2-carboxylic acid
SMILESCOc1cccc(Cn2ccc3cccc(CCc4ccc(C(=O)O)c(-c5cc(CN6CCc7cccc(CCc8ccc(C(=O)O)s8)c76)cc(OC)c5)c4)c32)c1
InChIInChI=1S/C48H44N2O6S/c1-55-39-11-3-6-32(25-39)29-49-22-20-36-9-4-7-34(45(36)49)14-12-31-13-18-42(47(51)52)43(27-31)38-24-33(26-40(28-38)56-2)30-50-23-21-37-10-5-8-35(46(37)50)15-16-41-17-19-44(57-41)48(53)54/h3-11,13,17-20,22,24-28H,12,14-16,21,23,29-30H2,1-2H3,(H,51,52)(H,53,54)
InChIKeyRVKPJGBAGPYKRL-UHFFFAOYSA-N
MW776.96 g/mol
LogP9.96
Rot. Bonds15

About 5-[2-[1-[[3-[2-carboxy-5-[2-[1-[(3-methoxyphenyl)methyl]indol-7-yl]ethyl]phenyl]-5-methoxyphenyl]methyl]-2,3-dihydroindol-7-yl]ethyl]thiophene-2-carboxylic acid

5-[2-[1-[[3-[2-carboxy-5-[2-[1-[(3-methoxyphenyl)methyl]indol-7-yl]ethyl]phenyl]-5-methoxyphenyl]methyl]-2,3-dihydroindol-7-yl]ethyl]thiophene-2-carboxylic acid (PubChem CID 123664282) has the molecular formula C48H44N2O6S and a molecular weight of 776.96 g/mol. Its IUPAC name is 5-[2-[1-[[3-[2-carboxy-5-[2-[1-[(3-methoxyphenyl)methyl]indol-7-yl]ethyl]phenyl]-5-methoxyphenyl]methyl]-2,3-dihydroindol-7-yl]ethyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-[2-[1-[[3-[2-carboxy-5-[2-[1-[(3-methoxyphenyl)methyl]indol-7-yl]ethyl]phenyl]-5-methoxyphenyl]methyl]-2,3-dihydroindol-7-yl]ethyl]thiophene-2-carboxylic acid
PubChem CID123664282
Molecular FormulaC48H44N2O6S
Molecular Weight776.96 g/mol
Exact Mass776.29
IUPAC Name5-[2-[1-[[3-[2-carboxy-5-[2-[1-[(3-methoxyphenyl)methyl]indol-7-yl]ethyl]phenyl]-5-methoxyphenyl]methyl]-2,3-dihydroindol-7-yl]ethyl]thiophene-2-carboxylic acid
SMILESCOc1cccc(Cn2ccc3cccc(CCc4ccc(C(=O)O)c(-c5cc(CN6CCc7cccc(CCc8ccc(C(=O)O)s8)c76)cc(OC)c5)c4)c32)c1
InChIInChI=1S/C48H44N2O6S/c1-55-39-11-3-6-32(25-39)29-49-22-20-36-9-4-7-34(45(36)49)14-12-31-13-18-42(47(51)52)43(27-31)38-24-33(26-40(28-38)56-2)30-50-23-21-37-10-5-8-35(46(37)50)15-16-41-17-19-44(57-41)48(53)54/h3-11,13,17-20,22,24-28H,12,14-16,21,23,29-30H2,1-2H3,(H,51,52)(H,53,54)
InChIKeyRVKPJGBAGPYKRL-UHFFFAOYSA-N
XLogP9.96
TPSA101.23 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500776.96
LogP ≤ 59.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 5-[2-[1-[[3-[2-carboxy-5-[2-[1-[(3-methoxyphenyl)methyl]indol-7-yl]ethyl]phenyl]-5-methoxyphenyl]methyl]-2,3-dihydroindol-7-yl]ethyl]thiophene-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[2-[1-[[3-[2-carboxy-5-[2-[1-[(3-methoxyphenyl)methyl]indol-7-yl]ethyl]phenyl]-5-methoxyphenyl]methyl]-2,3-dihydroindol-7-yl]ethyl]thiophene-2-carboxylic acid?
The IUPAC name of 5-[2-[1-[[3-[2-carboxy-5-[2-[1-[(3-methoxyphenyl)methyl]indol-7-yl]ethyl]phenyl]-5-methoxyphenyl]methyl]-2,3-dihydroindol-7-yl]ethyl]thiophene-2-carboxylic acid (CID 123664282) is 5-[2-[1-[[3-[2-carboxy-5-[2-[1-[(3-methoxyphenyl)methyl]indol-7-yl]ethyl]phenyl]-5-methoxyphenyl]methyl]-2,3-dihydroindol-7-yl]ethyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 5-[2-[1-[[3-[2-carboxy-5-[2-[1-[(3-methoxyphenyl)methyl]indol-7-yl]ethyl]phenyl]-5-methoxyphenyl]methyl]-2,3-dihydroindol-7-yl]ethyl]thiophene-2-carboxylic acid?
The canonical SMILES for 5-[2-[1-[[3-[2-carboxy-5-[2-[1-[(3-methoxyphenyl)methyl]indol-7-yl]ethyl]phenyl]-5-methoxyphenyl]methyl]-2,3-dihydroindol-7-yl]ethyl]thiophene-2-carboxylic acid is COc1cccc(Cn2ccc3cccc(CCc4ccc(C(=O)O)c(-c5cc(CN6CCc7cccc(CCc8ccc(C(=O)O)s8)c76)cc(OC)c5)c4)c32)c1.
What is the InChIKey of 5-[2-[1-[[3-[2-carboxy-5-[2-[1-[(3-methoxyphenyl)methyl]indol-7-yl]ethyl]phenyl]-5-methoxyphenyl]methyl]-2,3-dihydroindol-7-yl]ethyl]thiophene-2-carboxylic acid?
The InChIKey is RVKPJGBAGPYKRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H44N2O6S/c1-55-39-11-3-6-32(25-39)29-49-22-20-36-9-4-7-34(45(36)49)14-12-31-13-18-42(47(51)52)43(27-31)38-24-33(26-40(28-38)56-2)30-50-23-21-37-10-5-8-35(46(37)50)15-16-41-17-19-44(57-41)48(53)54/h3-11,13,17-20,22,24-28H,12,14-16,21,23,29-30H2,1-2H3,(H,51,52)(H,53,54).
What are the key properties of 5-[2-[1-[[3-[2-carboxy-5-[2-[1-[(3-methoxyphenyl)methyl]indol-7-yl]ethyl]phenyl]-5-methoxyphenyl]methyl]-2,3-dihydroindol-7-yl]ethyl]thiophene-2-carboxylic acid?
5-[2-[1-[[3-[2-carboxy-5-[2-[1-[(3-methoxyphenyl)methyl]indol-7-yl]ethyl]phenyl]-5-methoxyphenyl]methyl]-2,3-dihydroindol-7-yl]ethyl]thiophene-2-carboxylic acid has a molecular weight of 776.96 g/mol, XLogP of 9.96, 15 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[1-[[3-[2-carboxy-5-[2-[1-[(3-methoxyphenyl)methyl]indol-7-yl]ethyl]phenyl]-5-methoxyphenyl]methyl]-2,3-dihydroindol-7-yl]ethyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 123664282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).