2-chloro-3-[[4-[2-(1H-pyrrolo[2,3-b]pyridin-5-yl)acetyl]phenyl]methylamino]naphthalene-1,4-dione

C26H18ClN3O3 — CID 161136746

IUPAC2-chloro-3-[[4-[2-(1H-pyrrolo[2,3-b]pyridin-5-yl)acetyl]phenyl]methylamino]naphthalene-1,4-dione
SMILESO=C(Cc1cnc2[nH]ccc2c1)c1ccc(CNC2=C(Cl)C(=O)c3ccccc3C2=O)cc1
InChIInChI=1S/C26H18ClN3O3/c27-22-23(25(33)20-4-2-1-3-19(20)24(22)32)29-13-15-5-7-17(8-6-15)21(31)12-16-11-18-9-10-28-26(18)30-14-16/h1-11,14,29H,12-13H2,(H,28,30)
InChIKeyUMWYWCOSSYHKMI-UHFFFAOYSA-N
MW455.90 g/mol
LogP4.61
Rot. Bonds6

About 2-chloro-3-[[4-[2-(1H-pyrrolo[2,3-b]pyridin-5-yl)acetyl]phenyl]methylamino]naphthalene-1,4-dione

2-chloro-3-[[4-[2-(1H-pyrrolo[2,3-b]pyridin-5-yl)acetyl]phenyl]methylamino]naphthalene-1,4-dione (PubChem CID 161136746) has the molecular formula C26H18ClN3O3 and a molecular weight of 455.90 g/mol. Its IUPAC name is 2-chloro-3-[[4-[2-(1H-pyrrolo[2,3-b]pyridin-5-yl)acetyl]phenyl]methylamino]naphthalene-1,4-dione.

Molecular Properties

Compound Name2-chloro-3-[[4-[2-(1H-pyrrolo[2,3-b]pyridin-5-yl)acetyl]phenyl]methylamino]naphthalene-1,4-dione
PubChem CID161136746
Molecular FormulaC26H18ClN3O3
Molecular Weight455.90 g/mol
Exact Mass455.10
IUPAC Name2-chloro-3-[[4-[2-(1H-pyrrolo[2,3-b]pyridin-5-yl)acetyl]phenyl]methylamino]naphthalene-1,4-dione
SMILESO=C(Cc1cnc2[nH]ccc2c1)c1ccc(CNC2=C(Cl)C(=O)c3ccccc3C2=O)cc1
InChIInChI=1S/C26H18ClN3O3/c27-22-23(25(33)20-4-2-1-3-19(20)24(22)32)29-13-15-5-7-17(8-6-15)21(31)12-16-11-18-9-10-28-26(18)30-14-16/h1-11,14,29H,12-13H2,(H,28,30)
InChIKeyUMWYWCOSSYHKMI-UHFFFAOYSA-N
XLogP4.61
TPSA91.92 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.90
LogP ≤ 54.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-3-[[4-[2-(1H-pyrrolo[2,3-b]pyridin-5-yl)acetyl]phenyl]methylamino]naphthalene-1,4-dione?
The IUPAC name of 2-chloro-3-[[4-[2-(1H-pyrrolo[2,3-b]pyridin-5-yl)acetyl]phenyl]methylamino]naphthalene-1,4-dione (CID 161136746) is 2-chloro-3-[[4-[2-(1H-pyrrolo[2,3-b]pyridin-5-yl)acetyl]phenyl]methylamino]naphthalene-1,4-dione.
What is the SMILES notation for 2-chloro-3-[[4-[2-(1H-pyrrolo[2,3-b]pyridin-5-yl)acetyl]phenyl]methylamino]naphthalene-1,4-dione?
The canonical SMILES for 2-chloro-3-[[4-[2-(1H-pyrrolo[2,3-b]pyridin-5-yl)acetyl]phenyl]methylamino]naphthalene-1,4-dione is O=C(Cc1cnc2[nH]ccc2c1)c1ccc(CNC2=C(Cl)C(=O)c3ccccc3C2=O)cc1.
What is the InChIKey of 2-chloro-3-[[4-[2-(1H-pyrrolo[2,3-b]pyridin-5-yl)acetyl]phenyl]methylamino]naphthalene-1,4-dione?
The InChIKey is UMWYWCOSSYHKMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18ClN3O3/c27-22-23(25(33)20-4-2-1-3-19(20)24(22)32)29-13-15-5-7-17(8-6-15)21(31)12-16-11-18-9-10-28-26(18)30-14-16/h1-11,14,29H,12-13H2,(H,28,30).
What are the key properties of 2-chloro-3-[[4-[2-(1H-pyrrolo[2,3-b]pyridin-5-yl)acetyl]phenyl]methylamino]naphthalene-1,4-dione?
2-chloro-3-[[4-[2-(1H-pyrrolo[2,3-b]pyridin-5-yl)acetyl]phenyl]methylamino]naphthalene-1,4-dione has a molecular weight of 455.90 g/mol, XLogP of 4.61, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-3-[[4-[2-(1H-pyrrolo[2,3-b]pyridin-5-yl)acetyl]phenyl]methylamino]naphthalene-1,4-dione is sourced from PubChem (CID 161136746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).