7-chloro-2-[1-[3-oxo-3-(4-pyridin-4-ylpiperazin-1-yl)propyl]indol-6-yl]-3H-isoindol-1-one

C28H26ClN5O2 — CID 46896757

IUPAC7-chloro-2-[1-[3-oxo-3-(4-pyridin-4-ylpiperazin-1-yl)propyl]indol-6-yl]-3H-isoindol-1-one
SMILESO=C(CCn1ccc2ccc(N3Cc4cccc(Cl)c4C3=O)cc21)N1CCN(c2ccncc2)CC1
InChIInChI=1S/C28H26ClN5O2/c29-24-3-1-2-21-19-34(28(36)27(21)24)23-5-4-20-8-12-32(25(20)18-23)13-9-26(35)33-16-14-31(15-17-33)22-6-10-30-11-7-22/h1-8,10-12,18H,9,13-17,19H2
InChIKeyMXMQUYYGELTQFW-UHFFFAOYSA-N
MW500.00 g/mol
LogP4.59
Rot. Bonds5

About 7-chloro-2-[1-[3-oxo-3-(4-pyridin-4-ylpiperazin-1-yl)propyl]indol-6-yl]-3H-isoindol-1-one

7-chloro-2-[1-[3-oxo-3-(4-pyridin-4-ylpiperazin-1-yl)propyl]indol-6-yl]-3H-isoindol-1-one (PubChem CID 46896757) has the molecular formula C28H26ClN5O2 and a molecular weight of 500.00 g/mol. Its IUPAC name is 7-chloro-2-[1-[3-oxo-3-(4-pyridin-4-ylpiperazin-1-yl)propyl]indol-6-yl]-3H-isoindol-1-one.

Molecular Properties

Compound Name7-chloro-2-[1-[3-oxo-3-(4-pyridin-4-ylpiperazin-1-yl)propyl]indol-6-yl]-3H-isoindol-1-one
PubChem CID46896757
Molecular FormulaC28H26ClN5O2
Molecular Weight500.00 g/mol
Exact Mass499.18
IUPAC Name7-chloro-2-[1-[3-oxo-3-(4-pyridin-4-ylpiperazin-1-yl)propyl]indol-6-yl]-3H-isoindol-1-one
SMILESO=C(CCn1ccc2ccc(N3Cc4cccc(Cl)c4C3=O)cc21)N1CCN(c2ccncc2)CC1
InChIInChI=1S/C28H26ClN5O2/c29-24-3-1-2-21-19-34(28(36)27(21)24)23-5-4-20-8-12-32(25(20)18-23)13-9-26(35)33-16-14-31(15-17-33)22-6-10-30-11-7-22/h1-8,10-12,18H,9,13-17,19H2
InChIKeyMXMQUYYGELTQFW-UHFFFAOYSA-N
XLogP4.59
TPSA61.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.00
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-chloro-2-[1-[3-oxo-3-(4-pyridin-4-ylpiperazin-1-yl)propyl]indol-6-yl]-3H-isoindol-1-one?
The IUPAC name of 7-chloro-2-[1-[3-oxo-3-(4-pyridin-4-ylpiperazin-1-yl)propyl]indol-6-yl]-3H-isoindol-1-one (CID 46896757) is 7-chloro-2-[1-[3-oxo-3-(4-pyridin-4-ylpiperazin-1-yl)propyl]indol-6-yl]-3H-isoindol-1-one.
What is the SMILES notation for 7-chloro-2-[1-[3-oxo-3-(4-pyridin-4-ylpiperazin-1-yl)propyl]indol-6-yl]-3H-isoindol-1-one?
The canonical SMILES for 7-chloro-2-[1-[3-oxo-3-(4-pyridin-4-ylpiperazin-1-yl)propyl]indol-6-yl]-3H-isoindol-1-one is O=C(CCn1ccc2ccc(N3Cc4cccc(Cl)c4C3=O)cc21)N1CCN(c2ccncc2)CC1.
What is the InChIKey of 7-chloro-2-[1-[3-oxo-3-(4-pyridin-4-ylpiperazin-1-yl)propyl]indol-6-yl]-3H-isoindol-1-one?
The InChIKey is MXMQUYYGELTQFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26ClN5O2/c29-24-3-1-2-21-19-34(28(36)27(21)24)23-5-4-20-8-12-32(25(20)18-23)13-9-26(35)33-16-14-31(15-17-33)22-6-10-30-11-7-22/h1-8,10-12,18H,9,13-17,19H2.
What are the key properties of 7-chloro-2-[1-[3-oxo-3-(4-pyridin-4-ylpiperazin-1-yl)propyl]indol-6-yl]-3H-isoindol-1-one?
7-chloro-2-[1-[3-oxo-3-(4-pyridin-4-ylpiperazin-1-yl)propyl]indol-6-yl]-3H-isoindol-1-one has a molecular weight of 500.00 g/mol, XLogP of 4.59, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-2-[1-[3-oxo-3-(4-pyridin-4-ylpiperazin-1-yl)propyl]indol-6-yl]-3H-isoindol-1-one is sourced from PubChem (CID 46896757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).