methyl 3-[6-[6-(1-acetylpyrrolidin-2-yl)-5-[[6-(azetidine-1-carbonyl)-3-pyridinyl]oxy]-1H-indol-2-yl]-3-pyridinyl]propanoate

C32H33N5O5 — CID 76684369

IUPACmethyl 3-[6-[6-(1-acetylpyrrolidin-2-yl)-5-[[6-(azetidine-1-carbonyl)-3-pyridinyl]oxy]-1H-indol-2-yl]-3-pyridinyl]propanoate
SMILESCOC(=O)CCc1ccc(-c2cc3cc(Oc4ccc(C(=O)N5CCC5)nc4)c(C4CCCN4C(C)=O)cc3[nH]2)nc1
InChIInChI=1S/C32H33N5O5/c1-20(38)37-14-3-5-29(37)24-17-27-22(15-28(35-27)25-9-6-21(18-33-25)7-11-31(39)41-2)16-30(24)42-23-8-10-26(34-19-23)32(40)36-12-4-13-36/h6,8-10,15-19,29,35H,3-5,7,11-14H2,1-2H3
InChIKeyWZPHLGMCGBKLTQ-UHFFFAOYSA-N
MW567.65 g/mol
LogP5.05
Rot. Bonds8

About methyl 3-[6-[6-(1-acetylpyrrolidin-2-yl)-5-[[6-(azetidine-1-carbonyl)-3-pyridinyl]oxy]-1H-indol-2-yl]-3-pyridinyl]propanoate

methyl 3-[6-[6-(1-acetylpyrrolidin-2-yl)-5-[[6-(azetidine-1-carbonyl)-3-pyridinyl]oxy]-1H-indol-2-yl]-3-pyridinyl]propanoate (PubChem CID 76684369) has the molecular formula C32H33N5O5 and a molecular weight of 567.65 g/mol. Its IUPAC name is methyl 3-[6-[6-(1-acetylpyrrolidin-2-yl)-5-[[6-(azetidine-1-carbonyl)-3-pyridinyl]oxy]-1H-indol-2-yl]-3-pyridinyl]propanoate.

Molecular Properties

Compound Namemethyl 3-[6-[6-(1-acetylpyrrolidin-2-yl)-5-[[6-(azetidine-1-carbonyl)-3-pyridinyl]oxy]-1H-indol-2-yl]-3-pyridinyl]propanoate
PubChem CID76684369
Molecular FormulaC32H33N5O5
Molecular Weight567.65 g/mol
Exact Mass567.25
IUPAC Namemethyl 3-[6-[6-(1-acetylpyrrolidin-2-yl)-5-[[6-(azetidine-1-carbonyl)-3-pyridinyl]oxy]-1H-indol-2-yl]-3-pyridinyl]propanoate
SMILESCOC(=O)CCc1ccc(-c2cc3cc(Oc4ccc(C(=O)N5CCC5)nc4)c(C4CCCN4C(C)=O)cc3[nH]2)nc1
InChIInChI=1S/C32H33N5O5/c1-20(38)37-14-3-5-29(37)24-17-27-22(15-28(35-27)25-9-6-21(18-33-25)7-11-31(39)41-2)16-30(24)42-23-8-10-26(34-19-23)32(40)36-12-4-13-36/h6,8-10,15-19,29,35H,3-5,7,11-14H2,1-2H3
InChIKeyWZPHLGMCGBKLTQ-UHFFFAOYSA-N
XLogP5.05
TPSA117.72 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.65
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[6-[6-(1-acetylpyrrolidin-2-yl)-5-[[6-(azetidine-1-carbonyl)-3-pyridinyl]oxy]-1H-indol-2-yl]-3-pyridinyl]propanoate?
The IUPAC name of methyl 3-[6-[6-(1-acetylpyrrolidin-2-yl)-5-[[6-(azetidine-1-carbonyl)-3-pyridinyl]oxy]-1H-indol-2-yl]-3-pyridinyl]propanoate (CID 76684369) is methyl 3-[6-[6-(1-acetylpyrrolidin-2-yl)-5-[[6-(azetidine-1-carbonyl)-3-pyridinyl]oxy]-1H-indol-2-yl]-3-pyridinyl]propanoate.
What is the SMILES notation for methyl 3-[6-[6-(1-acetylpyrrolidin-2-yl)-5-[[6-(azetidine-1-carbonyl)-3-pyridinyl]oxy]-1H-indol-2-yl]-3-pyridinyl]propanoate?
The canonical SMILES for methyl 3-[6-[6-(1-acetylpyrrolidin-2-yl)-5-[[6-(azetidine-1-carbonyl)-3-pyridinyl]oxy]-1H-indol-2-yl]-3-pyridinyl]propanoate is COC(=O)CCc1ccc(-c2cc3cc(Oc4ccc(C(=O)N5CCC5)nc4)c(C4CCCN4C(C)=O)cc3[nH]2)nc1.
What is the InChIKey of methyl 3-[6-[6-(1-acetylpyrrolidin-2-yl)-5-[[6-(azetidine-1-carbonyl)-3-pyridinyl]oxy]-1H-indol-2-yl]-3-pyridinyl]propanoate?
The InChIKey is WZPHLGMCGBKLTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33N5O5/c1-20(38)37-14-3-5-29(37)24-17-27-22(15-28(35-27)25-9-6-21(18-33-25)7-11-31(39)41-2)16-30(24)42-23-8-10-26(34-19-23)32(40)36-12-4-13-36/h6,8-10,15-19,29,35H,3-5,7,11-14H2,1-2H3.
What are the key properties of methyl 3-[6-[6-(1-acetylpyrrolidin-2-yl)-5-[[6-(azetidine-1-carbonyl)-3-pyridinyl]oxy]-1H-indol-2-yl]-3-pyridinyl]propanoate?
methyl 3-[6-[6-(1-acetylpyrrolidin-2-yl)-5-[[6-(azetidine-1-carbonyl)-3-pyridinyl]oxy]-1H-indol-2-yl]-3-pyridinyl]propanoate has a molecular weight of 567.65 g/mol, XLogP of 5.05, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[6-[6-(1-acetylpyrrolidin-2-yl)-5-[[6-(azetidine-1-carbonyl)-3-pyridinyl]oxy]-1H-indol-2-yl]-3-pyridinyl]propanoate is sourced from PubChem (CID 76684369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).