3-[6-(4-chloro-3-oxo-1H-isoindol-2-yl)indol-1-yl]-N-[2-(1-pyridin-4-ylpiperidin-4-yl)ethyl]propanamide

C31H32ClN5O2 — CID 46896954

IUPAC3-[6-(4-chloro-3-oxo-1H-isoindol-2-yl)indol-1-yl]-N-[2-(1-pyridin-4-ylpiperidin-4-yl)ethyl]propanamide
SMILESO=C(CCn1ccc2ccc(N3Cc4cccc(Cl)c4C3=O)cc21)NCCC1CCN(c2ccncc2)CC1
InChIInChI=1S/C31H32ClN5O2/c32-27-3-1-2-24-21-37(31(39)30(24)27)26-5-4-23-11-18-36(28(23)20-26)19-12-29(38)34-15-6-22-9-16-35(17-10-22)25-7-13-33-14-8-25/h1-5,7-8,11,13-14,18,20,22H,6,9-10,12,15-17,19,21H2,(H,34,38)
InChIKeySKEGZSLKYUIPKC-UHFFFAOYSA-N
MW542.08 g/mol
LogP5.66
Rot. Bonds8

About 3-[6-(4-chloro-3-oxo-1H-isoindol-2-yl)indol-1-yl]-N-[2-(1-pyridin-4-ylpiperidin-4-yl)ethyl]propanamide

3-[6-(4-chloro-3-oxo-1H-isoindol-2-yl)indol-1-yl]-N-[2-(1-pyridin-4-ylpiperidin-4-yl)ethyl]propanamide (PubChem CID 46896954) has the molecular formula C31H32ClN5O2 and a molecular weight of 542.08 g/mol. Its IUPAC name is 3-[6-(4-chloro-3-oxo-1H-isoindol-2-yl)indol-1-yl]-N-[2-(1-pyridin-4-ylpiperidin-4-yl)ethyl]propanamide.

Molecular Properties

Compound Name3-[6-(4-chloro-3-oxo-1H-isoindol-2-yl)indol-1-yl]-N-[2-(1-pyridin-4-ylpiperidin-4-yl)ethyl]propanamide
PubChem CID46896954
Molecular FormulaC31H32ClN5O2
Molecular Weight542.08 g/mol
Exact Mass541.22
IUPAC Name3-[6-(4-chloro-3-oxo-1H-isoindol-2-yl)indol-1-yl]-N-[2-(1-pyridin-4-ylpiperidin-4-yl)ethyl]propanamide
SMILESO=C(CCn1ccc2ccc(N3Cc4cccc(Cl)c4C3=O)cc21)NCCC1CCN(c2ccncc2)CC1
InChIInChI=1S/C31H32ClN5O2/c32-27-3-1-2-24-21-37(31(39)30(24)27)26-5-4-23-11-18-36(28(23)20-26)19-12-29(38)34-15-6-22-9-16-35(17-10-22)25-7-13-33-14-8-25/h1-5,7-8,11,13-14,18,20,22H,6,9-10,12,15-17,19,21H2,(H,34,38)
InChIKeySKEGZSLKYUIPKC-UHFFFAOYSA-N
XLogP5.66
TPSA70.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.08
LogP ≤ 55.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[6-(4-chloro-3-oxo-1H-isoindol-2-yl)indol-1-yl]-N-[2-(1-pyridin-4-ylpiperidin-4-yl)ethyl]propanamide?
The IUPAC name of 3-[6-(4-chloro-3-oxo-1H-isoindol-2-yl)indol-1-yl]-N-[2-(1-pyridin-4-ylpiperidin-4-yl)ethyl]propanamide (CID 46896954) is 3-[6-(4-chloro-3-oxo-1H-isoindol-2-yl)indol-1-yl]-N-[2-(1-pyridin-4-ylpiperidin-4-yl)ethyl]propanamide.
What is the SMILES notation for 3-[6-(4-chloro-3-oxo-1H-isoindol-2-yl)indol-1-yl]-N-[2-(1-pyridin-4-ylpiperidin-4-yl)ethyl]propanamide?
The canonical SMILES for 3-[6-(4-chloro-3-oxo-1H-isoindol-2-yl)indol-1-yl]-N-[2-(1-pyridin-4-ylpiperidin-4-yl)ethyl]propanamide is O=C(CCn1ccc2ccc(N3Cc4cccc(Cl)c4C3=O)cc21)NCCC1CCN(c2ccncc2)CC1.
What is the InChIKey of 3-[6-(4-chloro-3-oxo-1H-isoindol-2-yl)indol-1-yl]-N-[2-(1-pyridin-4-ylpiperidin-4-yl)ethyl]propanamide?
The InChIKey is SKEGZSLKYUIPKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32ClN5O2/c32-27-3-1-2-24-21-37(31(39)30(24)27)26-5-4-23-11-18-36(28(23)20-26)19-12-29(38)34-15-6-22-9-16-35(17-10-22)25-7-13-33-14-8-25/h1-5,7-8,11,13-14,18,20,22H,6,9-10,12,15-17,19,21H2,(H,34,38).
What are the key properties of 3-[6-(4-chloro-3-oxo-1H-isoindol-2-yl)indol-1-yl]-N-[2-(1-pyridin-4-ylpiperidin-4-yl)ethyl]propanamide?
3-[6-(4-chloro-3-oxo-1H-isoindol-2-yl)indol-1-yl]-N-[2-(1-pyridin-4-ylpiperidin-4-yl)ethyl]propanamide has a molecular weight of 542.08 g/mol, XLogP of 5.66, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-(4-chloro-3-oxo-1H-isoindol-2-yl)indol-1-yl]-N-[2-(1-pyridin-4-ylpiperidin-4-yl)ethyl]propanamide is sourced from PubChem (CID 46896954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).