3-[4-[3-[3-[(2-phenoxyphenyl)carbamoylamino]phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]propanoic acid

C35H28N4O4 — CID 45267796

IUPAC3-[4-[3-[3-[(2-phenoxyphenyl)carbamoylamino]phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]propanoic acid
SMILESO=C(O)CCc1ccc(-c2cnc3[nH]cc(-c4cccc(NC(=O)Nc5ccccc5Oc5ccccc5)c4)c3c2)cc1
InChIInChI=1S/C35H28N4O4/c40-33(41)18-15-23-13-16-24(17-14-23)26-20-29-30(22-37-34(29)36-21-26)25-7-6-8-27(19-25)38-35(42)39-31-11-4-5-12-32(31)43-28-9-2-1-3-10-28/h1-14,16-17,19-22H,15,18H2,(H,36,37)(H,40,41)(H2,38,39,42)
InChIKeyORMJCVSGTNQSMG-UHFFFAOYSA-N
MW568.63 g/mol
LogP8.35
Rot. Bonds9

About 3-[4-[3-[3-[(2-phenoxyphenyl)carbamoylamino]phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]propanoic acid

3-[4-[3-[3-[(2-phenoxyphenyl)carbamoylamino]phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]propanoic acid (PubChem CID 45267796) has the molecular formula C35H28N4O4 and a molecular weight of 568.63 g/mol. Its IUPAC name is 3-[4-[3-[3-[(2-phenoxyphenyl)carbamoylamino]phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-[3-[3-[(2-phenoxyphenyl)carbamoylamino]phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]propanoic acid
PubChem CID45267796
Molecular FormulaC35H28N4O4
Molecular Weight568.63 g/mol
Exact Mass568.21
IUPAC Name3-[4-[3-[3-[(2-phenoxyphenyl)carbamoylamino]phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]propanoic acid
SMILESO=C(O)CCc1ccc(-c2cnc3[nH]cc(-c4cccc(NC(=O)Nc5ccccc5Oc5ccccc5)c4)c3c2)cc1
InChIInChI=1S/C35H28N4O4/c40-33(41)18-15-23-13-16-24(17-14-23)26-20-29-30(22-37-34(29)36-21-26)25-7-6-8-27(19-25)38-35(42)39-31-11-4-5-12-32(31)43-28-9-2-1-3-10-28/h1-14,16-17,19-22H,15,18H2,(H,36,37)(H,40,41)(H2,38,39,42)
InChIKeyORMJCVSGTNQSMG-UHFFFAOYSA-N
XLogP8.35
TPSA116.34 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.63
LogP ≤ 58.35
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[3-[3-[(2-phenoxyphenyl)carbamoylamino]phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]propanoic acid?
The IUPAC name of 3-[4-[3-[3-[(2-phenoxyphenyl)carbamoylamino]phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]propanoic acid (CID 45267796) is 3-[4-[3-[3-[(2-phenoxyphenyl)carbamoylamino]phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]propanoic acid.
What is the SMILES notation for 3-[4-[3-[3-[(2-phenoxyphenyl)carbamoylamino]phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]propanoic acid?
The canonical SMILES for 3-[4-[3-[3-[(2-phenoxyphenyl)carbamoylamino]phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]propanoic acid is O=C(O)CCc1ccc(-c2cnc3[nH]cc(-c4cccc(NC(=O)Nc5ccccc5Oc5ccccc5)c4)c3c2)cc1.
What is the InChIKey of 3-[4-[3-[3-[(2-phenoxyphenyl)carbamoylamino]phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]propanoic acid?
The InChIKey is ORMJCVSGTNQSMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H28N4O4/c40-33(41)18-15-23-13-16-24(17-14-23)26-20-29-30(22-37-34(29)36-21-26)25-7-6-8-27(19-25)38-35(42)39-31-11-4-5-12-32(31)43-28-9-2-1-3-10-28/h1-14,16-17,19-22H,15,18H2,(H,36,37)(H,40,41)(H2,38,39,42).
What are the key properties of 3-[4-[3-[3-[(2-phenoxyphenyl)carbamoylamino]phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]propanoic acid?
3-[4-[3-[3-[(2-phenoxyphenyl)carbamoylamino]phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]propanoic acid has a molecular weight of 568.63 g/mol, XLogP of 8.35, 9 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[3-[3-[(2-phenoxyphenyl)carbamoylamino]phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]propanoic acid is sourced from PubChem (CID 45267796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).