4-[[3-[2-hydroxy-3-(1H-pyrrolo[3,2-c]pyridin-2-yl)phenyl]phenyl]methylcarbamoylamino]benzoic acid

C28H22N4O4 — CID 23646870

IUPAC4-[[3-[2-hydroxy-3-(1H-pyrrolo[3,2-c]pyridin-2-yl)phenyl]phenyl]methylcarbamoylamino]benzoic acid
SMILESO=C(NCc1cccc(-c2cccc(-c3cc4cnccc4[nH]3)c2O)c1)Nc1ccc(C(=O)O)cc1
InChIInChI=1S/C28H22N4O4/c33-26-22(5-2-6-23(26)25-14-20-16-29-12-11-24(20)32-25)19-4-1-3-17(13-19)15-30-28(36)31-21-9-7-18(8-10-21)27(34)35/h1-14,16,32-33H,15H2,(H,34,35)(H2,30,31,36)
InChIKeyKRSXJGSHUWASBD-UHFFFAOYSA-N
MW478.51 g/mol
LogP5.62
Rot. Bonds6

About 4-[[3-[2-hydroxy-3-(1H-pyrrolo[3,2-c]pyridin-2-yl)phenyl]phenyl]methylcarbamoylamino]benzoic acid

4-[[3-[2-hydroxy-3-(1H-pyrrolo[3,2-c]pyridin-2-yl)phenyl]phenyl]methylcarbamoylamino]benzoic acid (PubChem CID 23646870) has the molecular formula C28H22N4O4 and a molecular weight of 478.51 g/mol. Its IUPAC name is 4-[[3-[2-hydroxy-3-(1H-pyrrolo[3,2-c]pyridin-2-yl)phenyl]phenyl]methylcarbamoylamino]benzoic acid.

Molecular Properties

Compound Name4-[[3-[2-hydroxy-3-(1H-pyrrolo[3,2-c]pyridin-2-yl)phenyl]phenyl]methylcarbamoylamino]benzoic acid
PubChem CID23646870
Molecular FormulaC28H22N4O4
Molecular Weight478.51 g/mol
Exact Mass478.16
IUPAC Name4-[[3-[2-hydroxy-3-(1H-pyrrolo[3,2-c]pyridin-2-yl)phenyl]phenyl]methylcarbamoylamino]benzoic acid
SMILESO=C(NCc1cccc(-c2cccc(-c3cc4cnccc4[nH]3)c2O)c1)Nc1ccc(C(=O)O)cc1
InChIInChI=1S/C28H22N4O4/c33-26-22(5-2-6-23(26)25-14-20-16-29-12-11-24(20)32-25)19-4-1-3-17(13-19)15-30-28(36)31-21-9-7-18(8-10-21)27(34)35/h1-14,16,32-33H,15H2,(H,34,35)(H2,30,31,36)
InChIKeyKRSXJGSHUWASBD-UHFFFAOYSA-N
XLogP5.62
TPSA127.34 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.51
LogP ≤ 55.62
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[[3-[2-hydroxy-3-(1H-pyrrolo[3,2-c]pyridin-2-yl)phenyl]phenyl]methylcarbamoylamino]benzoic acid?
The IUPAC name of 4-[[3-[2-hydroxy-3-(1H-pyrrolo[3,2-c]pyridin-2-yl)phenyl]phenyl]methylcarbamoylamino]benzoic acid (CID 23646870) is 4-[[3-[2-hydroxy-3-(1H-pyrrolo[3,2-c]pyridin-2-yl)phenyl]phenyl]methylcarbamoylamino]benzoic acid.
What is the SMILES notation for 4-[[3-[2-hydroxy-3-(1H-pyrrolo[3,2-c]pyridin-2-yl)phenyl]phenyl]methylcarbamoylamino]benzoic acid?
The canonical SMILES for 4-[[3-[2-hydroxy-3-(1H-pyrrolo[3,2-c]pyridin-2-yl)phenyl]phenyl]methylcarbamoylamino]benzoic acid is O=C(NCc1cccc(-c2cccc(-c3cc4cnccc4[nH]3)c2O)c1)Nc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[[3-[2-hydroxy-3-(1H-pyrrolo[3,2-c]pyridin-2-yl)phenyl]phenyl]methylcarbamoylamino]benzoic acid?
The InChIKey is KRSXJGSHUWASBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22N4O4/c33-26-22(5-2-6-23(26)25-14-20-16-29-12-11-24(20)32-25)19-4-1-3-17(13-19)15-30-28(36)31-21-9-7-18(8-10-21)27(34)35/h1-14,16,32-33H,15H2,(H,34,35)(H2,30,31,36).
What are the key properties of 4-[[3-[2-hydroxy-3-(1H-pyrrolo[3,2-c]pyridin-2-yl)phenyl]phenyl]methylcarbamoylamino]benzoic acid?
4-[[3-[2-hydroxy-3-(1H-pyrrolo[3,2-c]pyridin-2-yl)phenyl]phenyl]methylcarbamoylamino]benzoic acid has a molecular weight of 478.51 g/mol, XLogP of 5.62, 6 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-[2-hydroxy-3-(1H-pyrrolo[3,2-c]pyridin-2-yl)phenyl]phenyl]methylcarbamoylamino]benzoic acid is sourced from PubChem (CID 23646870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).