2-(1H-indol-6-yl)-3-[3-[4-[2-oxo-2-(pyridin-3-ylamino)ethyl]phenoxy]azetidin-1-yl]benzoic acid

C31H26N4O4 — CID 168867007

IUPAC2-(1H-indol-6-yl)-3-[3-[4-[2-oxo-2-(pyridin-3-ylamino)ethyl]phenoxy]azetidin-1-yl]benzoic acid
SMILESO=C(Cc1ccc(OC2CN(c3cccc(C(=O)O)c3-c3ccc4cc[nH]c4c3)C2)cc1)Nc1cccnc1
InChIInChI=1S/C31H26N4O4/c36-29(34-23-3-2-13-32-17-23)15-20-6-10-24(11-7-20)39-25-18-35(19-25)28-5-1-4-26(31(37)38)30(28)22-9-8-21-12-14-33-27(21)16-22/h1-14,16-17,25,33H,15,18-19H2,(H,34,36)(H,37,38)
InChIKeyLDTKCNBXTVLLFM-UHFFFAOYSA-N
MW518.57 g/mol
LogP5.38
Rot. Bonds8

About 2-(1H-indol-6-yl)-3-[3-[4-[2-oxo-2-(pyridin-3-ylamino)ethyl]phenoxy]azetidin-1-yl]benzoic acid

2-(1H-indol-6-yl)-3-[3-[4-[2-oxo-2-(pyridin-3-ylamino)ethyl]phenoxy]azetidin-1-yl]benzoic acid (PubChem CID 168867007) has the molecular formula C31H26N4O4 and a molecular weight of 518.57 g/mol. Its IUPAC name is 2-(1H-indol-6-yl)-3-[3-[4-[2-oxo-2-(pyridin-3-ylamino)ethyl]phenoxy]azetidin-1-yl]benzoic acid.

Molecular Properties

Compound Name2-(1H-indol-6-yl)-3-[3-[4-[2-oxo-2-(pyridin-3-ylamino)ethyl]phenoxy]azetidin-1-yl]benzoic acid
PubChem CID168867007
Molecular FormulaC31H26N4O4
Molecular Weight518.57 g/mol
Exact Mass518.20
IUPAC Name2-(1H-indol-6-yl)-3-[3-[4-[2-oxo-2-(pyridin-3-ylamino)ethyl]phenoxy]azetidin-1-yl]benzoic acid
SMILESO=C(Cc1ccc(OC2CN(c3cccc(C(=O)O)c3-c3ccc4cc[nH]c4c3)C2)cc1)Nc1cccnc1
InChIInChI=1S/C31H26N4O4/c36-29(34-23-3-2-13-32-17-23)15-20-6-10-24(11-7-20)39-25-18-35(19-25)28-5-1-4-26(31(37)38)30(28)22-9-8-21-12-14-33-27(21)16-22/h1-14,16-17,25,33H,15,18-19H2,(H,34,36)(H,37,38)
InChIKeyLDTKCNBXTVLLFM-UHFFFAOYSA-N
XLogP5.38
TPSA107.55 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.57
LogP ≤ 55.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(1H-indol-6-yl)-3-[3-[4-[2-oxo-2-(pyridin-3-ylamino)ethyl]phenoxy]azetidin-1-yl]benzoic acid?
The IUPAC name of 2-(1H-indol-6-yl)-3-[3-[4-[2-oxo-2-(pyridin-3-ylamino)ethyl]phenoxy]azetidin-1-yl]benzoic acid (CID 168867007) is 2-(1H-indol-6-yl)-3-[3-[4-[2-oxo-2-(pyridin-3-ylamino)ethyl]phenoxy]azetidin-1-yl]benzoic acid.
What is the SMILES notation for 2-(1H-indol-6-yl)-3-[3-[4-[2-oxo-2-(pyridin-3-ylamino)ethyl]phenoxy]azetidin-1-yl]benzoic acid?
The canonical SMILES for 2-(1H-indol-6-yl)-3-[3-[4-[2-oxo-2-(pyridin-3-ylamino)ethyl]phenoxy]azetidin-1-yl]benzoic acid is O=C(Cc1ccc(OC2CN(c3cccc(C(=O)O)c3-c3ccc4cc[nH]c4c3)C2)cc1)Nc1cccnc1.
What is the InChIKey of 2-(1H-indol-6-yl)-3-[3-[4-[2-oxo-2-(pyridin-3-ylamino)ethyl]phenoxy]azetidin-1-yl]benzoic acid?
The InChIKey is LDTKCNBXTVLLFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26N4O4/c36-29(34-23-3-2-13-32-17-23)15-20-6-10-24(11-7-20)39-25-18-35(19-25)28-5-1-4-26(31(37)38)30(28)22-9-8-21-12-14-33-27(21)16-22/h1-14,16-17,25,33H,15,18-19H2,(H,34,36)(H,37,38).
What are the key properties of 2-(1H-indol-6-yl)-3-[3-[4-[2-oxo-2-(pyridin-3-ylamino)ethyl]phenoxy]azetidin-1-yl]benzoic acid?
2-(1H-indol-6-yl)-3-[3-[4-[2-oxo-2-(pyridin-3-ylamino)ethyl]phenoxy]azetidin-1-yl]benzoic acid has a molecular weight of 518.57 g/mol, XLogP of 5.38, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1H-indol-6-yl)-3-[3-[4-[2-oxo-2-(pyridin-3-ylamino)ethyl]phenoxy]azetidin-1-yl]benzoic acid is sourced from PubChem (CID 168867007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).