3-[3-(4-phenylphenyl)-5-[4-(pyridin-2-ylmethyl)piperazine-1-carbonyl]-1H-indol-2-yl]-1H-pyridin-2-one

C36H31N5O2 — CID 59508061

IUPAC3-[3-(4-phenylphenyl)-5-[4-(pyridin-2-ylmethyl)piperazine-1-carbonyl]-1H-indol-2-yl]-1H-pyridin-2-one
SMILESO=C(c1ccc2[nH]c(-c3ccc[nH]c3=O)c(-c3ccc(-c4ccccc4)cc3)c2c1)N1CCN(Cc2ccccn2)CC1
InChIInChI=1S/C36H31N5O2/c42-35-30(10-6-18-38-35)34-33(27-13-11-26(12-14-27)25-7-2-1-3-8-25)31-23-28(15-16-32(31)39-34)36(43)41-21-19-40(20-22-41)24-29-9-4-5-17-37-29/h1-18,23,39H,19-22,24H2,(H,38,42)
InChIKeyQKOWRYHXVNJLKA-UHFFFAOYSA-N
MW565.68 g/mol
LogP6.21
Rot. Bonds6

About 3-[3-(4-phenylphenyl)-5-[4-(pyridin-2-ylmethyl)piperazine-1-carbonyl]-1H-indol-2-yl]-1H-pyridin-2-one

3-[3-(4-phenylphenyl)-5-[4-(pyridin-2-ylmethyl)piperazine-1-carbonyl]-1H-indol-2-yl]-1H-pyridin-2-one (PubChem CID 59508061) has the molecular formula C36H31N5O2 and a molecular weight of 565.68 g/mol. Its IUPAC name is 3-[3-(4-phenylphenyl)-5-[4-(pyridin-2-ylmethyl)piperazine-1-carbonyl]-1H-indol-2-yl]-1H-pyridin-2-one.

Molecular Properties

Compound Name3-[3-(4-phenylphenyl)-5-[4-(pyridin-2-ylmethyl)piperazine-1-carbonyl]-1H-indol-2-yl]-1H-pyridin-2-one
PubChem CID59508061
Molecular FormulaC36H31N5O2
Molecular Weight565.68 g/mol
Exact Mass565.25
IUPAC Name3-[3-(4-phenylphenyl)-5-[4-(pyridin-2-ylmethyl)piperazine-1-carbonyl]-1H-indol-2-yl]-1H-pyridin-2-one
SMILESO=C(c1ccc2[nH]c(-c3ccc[nH]c3=O)c(-c3ccc(-c4ccccc4)cc3)c2c1)N1CCN(Cc2ccccn2)CC1
InChIInChI=1S/C36H31N5O2/c42-35-30(10-6-18-38-35)34-33(27-13-11-26(12-14-27)25-7-2-1-3-8-25)31-23-28(15-16-32(31)39-34)36(43)41-21-19-40(20-22-41)24-29-9-4-5-17-37-29/h1-18,23,39H,19-22,24H2,(H,38,42)
InChIKeyQKOWRYHXVNJLKA-UHFFFAOYSA-N
XLogP6.21
TPSA85.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.68
LogP ≤ 56.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(4-phenylphenyl)-5-[4-(pyridin-2-ylmethyl)piperazine-1-carbonyl]-1H-indol-2-yl]-1H-pyridin-2-one?
The IUPAC name of 3-[3-(4-phenylphenyl)-5-[4-(pyridin-2-ylmethyl)piperazine-1-carbonyl]-1H-indol-2-yl]-1H-pyridin-2-one (CID 59508061) is 3-[3-(4-phenylphenyl)-5-[4-(pyridin-2-ylmethyl)piperazine-1-carbonyl]-1H-indol-2-yl]-1H-pyridin-2-one.
What is the SMILES notation for 3-[3-(4-phenylphenyl)-5-[4-(pyridin-2-ylmethyl)piperazine-1-carbonyl]-1H-indol-2-yl]-1H-pyridin-2-one?
The canonical SMILES for 3-[3-(4-phenylphenyl)-5-[4-(pyridin-2-ylmethyl)piperazine-1-carbonyl]-1H-indol-2-yl]-1H-pyridin-2-one is O=C(c1ccc2[nH]c(-c3ccc[nH]c3=O)c(-c3ccc(-c4ccccc4)cc3)c2c1)N1CCN(Cc2ccccn2)CC1.
What is the InChIKey of 3-[3-(4-phenylphenyl)-5-[4-(pyridin-2-ylmethyl)piperazine-1-carbonyl]-1H-indol-2-yl]-1H-pyridin-2-one?
The InChIKey is QKOWRYHXVNJLKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H31N5O2/c42-35-30(10-6-18-38-35)34-33(27-13-11-26(12-14-27)25-7-2-1-3-8-25)31-23-28(15-16-32(31)39-34)36(43)41-21-19-40(20-22-41)24-29-9-4-5-17-37-29/h1-18,23,39H,19-22,24H2,(H,38,42).
What are the key properties of 3-[3-(4-phenylphenyl)-5-[4-(pyridin-2-ylmethyl)piperazine-1-carbonyl]-1H-indol-2-yl]-1H-pyridin-2-one?
3-[3-(4-phenylphenyl)-5-[4-(pyridin-2-ylmethyl)piperazine-1-carbonyl]-1H-indol-2-yl]-1H-pyridin-2-one has a molecular weight of 565.68 g/mol, XLogP of 6.21, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(4-phenylphenyl)-5-[4-(pyridin-2-ylmethyl)piperazine-1-carbonyl]-1H-indol-2-yl]-1H-pyridin-2-one is sourced from PubChem (CID 59508061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).