2,4-bis[4-[2-cyclopentyl-1-(1H-pyrrolo[2,3-b]pyridin-2-yl)ethyl]phenyl]pentan-3-one

C45H50N4O — CID 151469768

IUPAC2,4-bis[4-[2-cyclopentyl-1-(1H-pyrrolo[2,3-b]pyridin-2-yl)ethyl]phenyl]pentan-3-one
SMILESCC(C(=O)C(C)c1ccc(C(CC2CCCC2)c2cc3cccnc3[nH]2)cc1)c1ccc(C(CC2CCCC2)c2cc3cccnc3[nH]2)cc1
InChIInChI=1S/C45H50N4O/c1-29(33-15-19-35(20-16-33)39(25-31-9-3-4-10-31)41-27-37-13-7-23-46-44(37)48-41)43(50)30(2)34-17-21-36(22-18-34)40(26-32-11-5-6-12-32)42-28-38-14-8-24-47-45(38)49-42/h7-8,13-24,27-32,39-40H,3-6,9-12,25-26H2,1-2H3,(H,46,48)(H,47,49)
InChIKeyPKFHTSHUUFBCTP-UHFFFAOYSA-N
MW662.92 g/mol
LogP11.34
Rot. Bonds12

About 2,4-bis[4-[2-cyclopentyl-1-(1H-pyrrolo[2,3-b]pyridin-2-yl)ethyl]phenyl]pentan-3-one

2,4-bis[4-[2-cyclopentyl-1-(1H-pyrrolo[2,3-b]pyridin-2-yl)ethyl]phenyl]pentan-3-one (PubChem CID 151469768) has the molecular formula C45H50N4O and a molecular weight of 662.92 g/mol. Its IUPAC name is 2,4-bis[4-[2-cyclopentyl-1-(1H-pyrrolo[2,3-b]pyridin-2-yl)ethyl]phenyl]pentan-3-one.

Molecular Properties

Compound Name2,4-bis[4-[2-cyclopentyl-1-(1H-pyrrolo[2,3-b]pyridin-2-yl)ethyl]phenyl]pentan-3-one
PubChem CID151469768
Molecular FormulaC45H50N4O
Molecular Weight662.92 g/mol
Exact Mass662.40
IUPAC Name2,4-bis[4-[2-cyclopentyl-1-(1H-pyrrolo[2,3-b]pyridin-2-yl)ethyl]phenyl]pentan-3-one
SMILESCC(C(=O)C(C)c1ccc(C(CC2CCCC2)c2cc3cccnc3[nH]2)cc1)c1ccc(C(CC2CCCC2)c2cc3cccnc3[nH]2)cc1
InChIInChI=1S/C45H50N4O/c1-29(33-15-19-35(20-16-33)39(25-31-9-3-4-10-31)41-27-37-13-7-23-46-44(37)48-41)43(50)30(2)34-17-21-36(22-18-34)40(26-32-11-5-6-12-32)42-28-38-14-8-24-47-45(38)49-42/h7-8,13-24,27-32,39-40H,3-6,9-12,25-26H2,1-2H3,(H,46,48)(H,47,49)
InChIKeyPKFHTSHUUFBCTP-UHFFFAOYSA-N
XLogP11.34
TPSA74.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500662.92
LogP ≤ 511.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2,4-bis[4-[2-cyclopentyl-1-(1H-pyrrolo[2,3-b]pyridin-2-yl)ethyl]phenyl]pentan-3-one?
The IUPAC name of 2,4-bis[4-[2-cyclopentyl-1-(1H-pyrrolo[2,3-b]pyridin-2-yl)ethyl]phenyl]pentan-3-one (CID 151469768) is 2,4-bis[4-[2-cyclopentyl-1-(1H-pyrrolo[2,3-b]pyridin-2-yl)ethyl]phenyl]pentan-3-one.
What is the SMILES notation for 2,4-bis[4-[2-cyclopentyl-1-(1H-pyrrolo[2,3-b]pyridin-2-yl)ethyl]phenyl]pentan-3-one?
The canonical SMILES for 2,4-bis[4-[2-cyclopentyl-1-(1H-pyrrolo[2,3-b]pyridin-2-yl)ethyl]phenyl]pentan-3-one is CC(C(=O)C(C)c1ccc(C(CC2CCCC2)c2cc3cccnc3[nH]2)cc1)c1ccc(C(CC2CCCC2)c2cc3cccnc3[nH]2)cc1.
What is the InChIKey of 2,4-bis[4-[2-cyclopentyl-1-(1H-pyrrolo[2,3-b]pyridin-2-yl)ethyl]phenyl]pentan-3-one?
The InChIKey is PKFHTSHUUFBCTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H50N4O/c1-29(33-15-19-35(20-16-33)39(25-31-9-3-4-10-31)41-27-37-13-7-23-46-44(37)48-41)43(50)30(2)34-17-21-36(22-18-34)40(26-32-11-5-6-12-32)42-28-38-14-8-24-47-45(38)49-42/h7-8,13-24,27-32,39-40H,3-6,9-12,25-26H2,1-2H3,(H,46,48)(H,47,49).
What are the key properties of 2,4-bis[4-[2-cyclopentyl-1-(1H-pyrrolo[2,3-b]pyridin-2-yl)ethyl]phenyl]pentan-3-one?
2,4-bis[4-[2-cyclopentyl-1-(1H-pyrrolo[2,3-b]pyridin-2-yl)ethyl]phenyl]pentan-3-one has a molecular weight of 662.92 g/mol, XLogP of 11.34, 12 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-bis[4-[2-cyclopentyl-1-(1H-pyrrolo[2,3-b]pyridin-2-yl)ethyl]phenyl]pentan-3-one is sourced from PubChem (CID 151469768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).