5-chloro-2-[(1-pyridin-3-ylindol-5-yl)amino]benzoic acid

C20H14ClN3O2 — CID 90152581

IUPAC5-chloro-2-[(1-pyridin-3-ylindol-5-yl)amino]benzoic acid
SMILESO=C(O)c1cc(Cl)ccc1Nc1ccc2c(ccn2-c2cccnc2)c1
InChIInChI=1S/C20H14ClN3O2/c21-14-3-5-18(17(11-14)20(25)26)23-15-4-6-19-13(10-15)7-9-24(19)16-2-1-8-22-12-16/h1-12,23H,(H,25,26)
InChIKeyCZKOSDSZNHXOBU-UHFFFAOYSA-N
MW363.80 g/mol
LogP5.12
Rot. Bonds4

About 5-chloro-2-[(1-pyridin-3-ylindol-5-yl)amino]benzoic acid

5-chloro-2-[(1-pyridin-3-ylindol-5-yl)amino]benzoic acid (PubChem CID 90152581) has the molecular formula C20H14ClN3O2 and a molecular weight of 363.80 g/mol. Its IUPAC name is 5-chloro-2-[(1-pyridin-3-ylindol-5-yl)amino]benzoic acid.

Molecular Properties

Compound Name5-chloro-2-[(1-pyridin-3-ylindol-5-yl)amino]benzoic acid
PubChem CID90152581
Molecular FormulaC20H14ClN3O2
Molecular Weight363.80 g/mol
Exact Mass363.08
IUPAC Name5-chloro-2-[(1-pyridin-3-ylindol-5-yl)amino]benzoic acid
SMILESO=C(O)c1cc(Cl)ccc1Nc1ccc2c(ccn2-c2cccnc2)c1
InChIInChI=1S/C20H14ClN3O2/c21-14-3-5-18(17(11-14)20(25)26)23-15-4-6-19-13(10-15)7-9-24(19)16-2-1-8-22-12-16/h1-12,23H,(H,25,26)
InChIKeyCZKOSDSZNHXOBU-UHFFFAOYSA-N
XLogP5.12
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500363.80
LogP ≤ 55.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-[(1-pyridin-3-ylindol-5-yl)amino]benzoic acid?
The IUPAC name of 5-chloro-2-[(1-pyridin-3-ylindol-5-yl)amino]benzoic acid (CID 90152581) is 5-chloro-2-[(1-pyridin-3-ylindol-5-yl)amino]benzoic acid.
What is the SMILES notation for 5-chloro-2-[(1-pyridin-3-ylindol-5-yl)amino]benzoic acid?
The canonical SMILES for 5-chloro-2-[(1-pyridin-3-ylindol-5-yl)amino]benzoic acid is O=C(O)c1cc(Cl)ccc1Nc1ccc2c(ccn2-c2cccnc2)c1.
What is the InChIKey of 5-chloro-2-[(1-pyridin-3-ylindol-5-yl)amino]benzoic acid?
The InChIKey is CZKOSDSZNHXOBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14ClN3O2/c21-14-3-5-18(17(11-14)20(25)26)23-15-4-6-19-13(10-15)7-9-24(19)16-2-1-8-22-12-16/h1-12,23H,(H,25,26).
What are the key properties of 5-chloro-2-[(1-pyridin-3-ylindol-5-yl)amino]benzoic acid?
5-chloro-2-[(1-pyridin-3-ylindol-5-yl)amino]benzoic acid has a molecular weight of 363.80 g/mol, XLogP of 5.12, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-[(1-pyridin-3-ylindol-5-yl)amino]benzoic acid is sourced from PubChem (CID 90152581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).