2,4-bis[5-(6-chloro-1-methylindol-2-yl)-3-pyridinyl]pentan-3-one

C33H28Cl2N4O — CID 150688166

IUPAC2,4-bis[5-(6-chloro-1-methylindol-2-yl)-3-pyridinyl]pentan-3-one
SMILESCC(C(=O)C(C)c1cncc(-c2cc3ccc(Cl)cc3n2C)c1)c1cncc(-c2cc3ccc(Cl)cc3n2C)c1
InChIInChI=1S/C33H28Cl2N4O/c1-19(23-9-25(17-36-15-23)29-11-21-5-7-27(34)13-31(21)38(29)3)33(40)20(2)24-10-26(18-37-16-24)30-12-22-6-8-28(35)14-32(22)39(30)4/h5-20H,1-4H3
InChIKeyJJHSIIZXWPDIMS-UHFFFAOYSA-N
MW567.52 g/mol
LogP8.58
Rot. Bonds6

About 2,4-bis[5-(6-chloro-1-methylindol-2-yl)-3-pyridinyl]pentan-3-one

2,4-bis[5-(6-chloro-1-methylindol-2-yl)-3-pyridinyl]pentan-3-one (PubChem CID 150688166) has the molecular formula C33H28Cl2N4O and a molecular weight of 567.52 g/mol. Its IUPAC name is 2,4-bis[5-(6-chloro-1-methylindol-2-yl)-3-pyridinyl]pentan-3-one.

Molecular Properties

Compound Name2,4-bis[5-(6-chloro-1-methylindol-2-yl)-3-pyridinyl]pentan-3-one
PubChem CID150688166
Molecular FormulaC33H28Cl2N4O
Molecular Weight567.52 g/mol
Exact Mass566.16
IUPAC Name2,4-bis[5-(6-chloro-1-methylindol-2-yl)-3-pyridinyl]pentan-3-one
SMILESCC(C(=O)C(C)c1cncc(-c2cc3ccc(Cl)cc3n2C)c1)c1cncc(-c2cc3ccc(Cl)cc3n2C)c1
InChIInChI=1S/C33H28Cl2N4O/c1-19(23-9-25(17-36-15-23)29-11-21-5-7-27(34)13-31(21)38(29)3)33(40)20(2)24-10-26(18-37-16-24)30-12-22-6-8-28(35)14-32(22)39(30)4/h5-20H,1-4H3
InChIKeyJJHSIIZXWPDIMS-UHFFFAOYSA-N
XLogP8.58
TPSA52.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.52
LogP ≤ 58.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2,4-bis[5-(6-chloro-1-methylindol-2-yl)-3-pyridinyl]pentan-3-one?
The IUPAC name of 2,4-bis[5-(6-chloro-1-methylindol-2-yl)-3-pyridinyl]pentan-3-one (CID 150688166) is 2,4-bis[5-(6-chloro-1-methylindol-2-yl)-3-pyridinyl]pentan-3-one.
What is the SMILES notation for 2,4-bis[5-(6-chloro-1-methylindol-2-yl)-3-pyridinyl]pentan-3-one?
The canonical SMILES for 2,4-bis[5-(6-chloro-1-methylindol-2-yl)-3-pyridinyl]pentan-3-one is CC(C(=O)C(C)c1cncc(-c2cc3ccc(Cl)cc3n2C)c1)c1cncc(-c2cc3ccc(Cl)cc3n2C)c1.
What is the InChIKey of 2,4-bis[5-(6-chloro-1-methylindol-2-yl)-3-pyridinyl]pentan-3-one?
The InChIKey is JJHSIIZXWPDIMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H28Cl2N4O/c1-19(23-9-25(17-36-15-23)29-11-21-5-7-27(34)13-31(21)38(29)3)33(40)20(2)24-10-26(18-37-16-24)30-12-22-6-8-28(35)14-32(22)39(30)4/h5-20H,1-4H3.
What are the key properties of 2,4-bis[5-(6-chloro-1-methylindol-2-yl)-3-pyridinyl]pentan-3-one?
2,4-bis[5-(6-chloro-1-methylindol-2-yl)-3-pyridinyl]pentan-3-one has a molecular weight of 567.52 g/mol, XLogP of 8.58, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-bis[5-(6-chloro-1-methylindol-2-yl)-3-pyridinyl]pentan-3-one is sourced from PubChem (CID 150688166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).