1-benzoyl-4-[4-[4-[2-[4-[4-(2,3-dihydroindole-1-carbonyl)-1H-pyrrol-2-yl]-3-methoxyphenyl]acetyl]-2-methylpyrrol-2-yl]phenyl]pyrrolidine-3-carboxylic acid

C45H40N4O6 — CID 90993349

IUPAC1-benzoyl-4-[4-[4-[2-[4-[4-(2,3-dihydroindole-1-carbonyl)-1H-pyrrol-2-yl]-3-methoxyphenyl]acetyl]-2-methylpyrrol-2-yl]phenyl]pyrrolidine-3-carboxylic acid
SMILESCOc1cc(CC(=O)C2=CC(C)(c3ccc(C4CN(C(=O)c5ccccc5)CC4C(=O)O)cc3)N=C2)ccc1-c1cc(C(=O)N2CCc3ccccc32)c[nH]1
InChIInChI=1S/C45H40N4O6/c1-45(34-15-13-29(14-16-34)36-26-48(27-37(36)44(53)54)42(51)31-9-4-3-5-10-31)23-33(25-47-45)40(50)20-28-12-17-35(41(21-28)55-2)38-22-32(24-46-38)43(52)49-19-18-30-8-6-7-11-39(30)49/h3-17,21-25,36-37,46H,18-20,26-27H2,1-2H3,(H,53,54)
InChIKeyUNICRHPUIRKJNE-UHFFFAOYSA-N
MW732.84 g/mol
LogP6.87
Rot. Bonds10

About 1-benzoyl-4-[4-[4-[2-[4-[4-(2,3-dihydroindole-1-carbonyl)-1H-pyrrol-2-yl]-3-methoxyphenyl]acetyl]-2-methylpyrrol-2-yl]phenyl]pyrrolidine-3-carboxylic acid

1-benzoyl-4-[4-[4-[2-[4-[4-(2,3-dihydroindole-1-carbonyl)-1H-pyrrol-2-yl]-3-methoxyphenyl]acetyl]-2-methylpyrrol-2-yl]phenyl]pyrrolidine-3-carboxylic acid (PubChem CID 90993349) has the molecular formula C45H40N4O6 and a molecular weight of 732.84 g/mol. Its IUPAC name is 1-benzoyl-4-[4-[4-[2-[4-[4-(2,3-dihydroindole-1-carbonyl)-1H-pyrrol-2-yl]-3-methoxyphenyl]acetyl]-2-methylpyrrol-2-yl]phenyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-benzoyl-4-[4-[4-[2-[4-[4-(2,3-dihydroindole-1-carbonyl)-1H-pyrrol-2-yl]-3-methoxyphenyl]acetyl]-2-methylpyrrol-2-yl]phenyl]pyrrolidine-3-carboxylic acid
PubChem CID90993349
Molecular FormulaC45H40N4O6
Molecular Weight732.84 g/mol
Exact Mass732.29
IUPAC Name1-benzoyl-4-[4-[4-[2-[4-[4-(2,3-dihydroindole-1-carbonyl)-1H-pyrrol-2-yl]-3-methoxyphenyl]acetyl]-2-methylpyrrol-2-yl]phenyl]pyrrolidine-3-carboxylic acid
SMILESCOc1cc(CC(=O)C2=CC(C)(c3ccc(C4CN(C(=O)c5ccccc5)CC4C(=O)O)cc3)N=C2)ccc1-c1cc(C(=O)N2CCc3ccccc32)c[nH]1
InChIInChI=1S/C45H40N4O6/c1-45(34-15-13-29(14-16-34)36-26-48(27-37(36)44(53)54)42(51)31-9-4-3-5-10-31)23-33(25-47-45)40(50)20-28-12-17-35(41(21-28)55-2)38-22-32(24-46-38)43(52)49-19-18-30-8-6-7-11-39(30)49/h3-17,21-25,36-37,46H,18-20,26-27H2,1-2H3,(H,53,54)
InChIKeyUNICRHPUIRKJNE-UHFFFAOYSA-N
XLogP6.87
TPSA132.37 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500732.84
LogP ≤ 56.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 1-benzoyl-4-[4-[4-[2-[4-[4-(2,3-dihydroindole-1-carbonyl)-1H-pyrrol-2-yl]-3-methoxyphenyl]acetyl]-2-methylpyrrol-2-yl]phenyl]pyrrolidine-3-carboxylic acid with MolForge

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Related Compounds

4-[[6-(2-Ethylbutylcarbamoyl)-3-propylindol-1-yl]methyl]-3-methoxybenzoic acid
CID 10026794
4-[[6-(2-Ethylbutylcarbamoyl)-3-methylindol-1-yl]methyl]-3-methoxybenzoic acid
CID 10047878
3-[(1-Acetylindole-3-carbonyl)amino]-5-(3-methoxyphenyl)benzoic acid
CID 141736369
3-Methoxy-4-[[6-(2-methylpropylcarbamoyl)-3-propylindol-1-yl]methyl]benzoic acid
CID 44353198
methyl 4-[(3E)-3-[hydroxy-(3-hydroxyphenyl)methylidene]-1-[2-(1H-indol-3-yl)ethyl]-4,5-dioxopyrrolidin-2-yl]benzoate
CID 73335993
3-[[6-[1-[(3-methoxyphenyl)methyl]indol-6-yl]-1H-indol-3-yl]methyl]benzoic acid
CID 90682159
methyl 4-[3-acetyl-4-hydroxy-1-[2-(1H-indol-3-yl)ethyl]-5-oxo-2H-pyrrol-2-yl]-3-methoxybenzoate
CID 73335989
4-[[6-(Cyclopentylmethylcarbamoyl)-3-methylindol-1-yl]methyl]-3-methoxybenzoic acid
CID 10342091
2-[[4-[[6-(2-Ethylhexanoylamino)indol-1-yl]methyl]-3-methoxybenzoyl]amino]benzoic acid
CID 14753053
4-[[3-Butanoyl-6-[(2-cyclopentylacetyl)amino]indol-1-yl]methyl]-3-methoxybenzoic acid
CID 15013739
3-{1-[2-(3-methoxyphenyl)-1H-indol-3-yl]-3-oxo-1,3-dihydro-2H-isoindol-2-yl}propanoic acid
CID 16484478
6-[3-[[[4-(1H-indol-3-yl)benzoyl]-propan-2-ylamino]methyl]phenoxy]hexanoic acid
CID 70688427

Frequently Asked Questions

What is the IUPAC name of 1-benzoyl-4-[4-[4-[2-[4-[4-(2,3-dihydroindole-1-carbonyl)-1H-pyrrol-2-yl]-3-methoxyphenyl]acetyl]-2-methylpyrrol-2-yl]phenyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of 1-benzoyl-4-[4-[4-[2-[4-[4-(2,3-dihydroindole-1-carbonyl)-1H-pyrrol-2-yl]-3-methoxyphenyl]acetyl]-2-methylpyrrol-2-yl]phenyl]pyrrolidine-3-carboxylic acid (CID 90993349) is 1-benzoyl-4-[4-[4-[2-[4-[4-(2,3-dihydroindole-1-carbonyl)-1H-pyrrol-2-yl]-3-methoxyphenyl]acetyl]-2-methylpyrrol-2-yl]phenyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-benzoyl-4-[4-[4-[2-[4-[4-(2,3-dihydroindole-1-carbonyl)-1H-pyrrol-2-yl]-3-methoxyphenyl]acetyl]-2-methylpyrrol-2-yl]phenyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-benzoyl-4-[4-[4-[2-[4-[4-(2,3-dihydroindole-1-carbonyl)-1H-pyrrol-2-yl]-3-methoxyphenyl]acetyl]-2-methylpyrrol-2-yl]phenyl]pyrrolidine-3-carboxylic acid is COc1cc(CC(=O)C2=CC(C)(c3ccc(C4CN(C(=O)c5ccccc5)CC4C(=O)O)cc3)N=C2)ccc1-c1cc(C(=O)N2CCc3ccccc32)c[nH]1.
What is the InChIKey of 1-benzoyl-4-[4-[4-[2-[4-[4-(2,3-dihydroindole-1-carbonyl)-1H-pyrrol-2-yl]-3-methoxyphenyl]acetyl]-2-methylpyrrol-2-yl]phenyl]pyrrolidine-3-carboxylic acid?
The InChIKey is UNICRHPUIRKJNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H40N4O6/c1-45(34-15-13-29(14-16-34)36-26-48(27-37(36)44(53)54)42(51)31-9-4-3-5-10-31)23-33(25-47-45)40(50)20-28-12-17-35(41(21-28)55-2)38-22-32(24-46-38)43(52)49-19-18-30-8-6-7-11-39(30)49/h3-17,21-25,36-37,46H,18-20,26-27H2,1-2H3,(H,53,54).
What are the key properties of 1-benzoyl-4-[4-[4-[2-[4-[4-(2,3-dihydroindole-1-carbonyl)-1H-pyrrol-2-yl]-3-methoxyphenyl]acetyl]-2-methylpyrrol-2-yl]phenyl]pyrrolidine-3-carboxylic acid?
1-benzoyl-4-[4-[4-[2-[4-[4-(2,3-dihydroindole-1-carbonyl)-1H-pyrrol-2-yl]-3-methoxyphenyl]acetyl]-2-methylpyrrol-2-yl]phenyl]pyrrolidine-3-carboxylic acid has a molecular weight of 732.84 g/mol, XLogP of 6.87, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzoyl-4-[4-[4-[2-[4-[4-(2,3-dihydroindole-1-carbonyl)-1H-pyrrol-2-yl]-3-methoxyphenyl]acetyl]-2-methylpyrrol-2-yl]phenyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 90993349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).