3-[7-(pyrrolidin-3-ylamino)-2H-isoindol-5-yl]benzonitrile

C19H18N4 — CID 163963371

IUPAC3-[7-(pyrrolidin-3-ylamino)-2H-isoindol-5-yl]benzonitrile
SMILESN#Cc1cccc(-c2cc(NC3CCNC3)c3c[nH]cc3c2)c1
InChIInChI=1S/C19H18N4/c20-9-13-2-1-3-14(6-13)15-7-16-10-22-12-18(16)19(8-15)23-17-4-5-21-11-17/h1-3,6-8,10,12,17,21-23H,4-5,11H2
InChIKeySJLXFSDPKUGVTG-UHFFFAOYSA-N
MW302.38 g/mol
LogP3.48
Rot. Bonds3

About 3-[7-(pyrrolidin-3-ylamino)-2H-isoindol-5-yl]benzonitrile

3-[7-(pyrrolidin-3-ylamino)-2H-isoindol-5-yl]benzonitrile (PubChem CID 163963371) has the molecular formula C19H18N4 and a molecular weight of 302.38 g/mol. Its IUPAC name is 3-[7-(pyrrolidin-3-ylamino)-2H-isoindol-5-yl]benzonitrile.

Molecular Properties

Compound Name3-[7-(pyrrolidin-3-ylamino)-2H-isoindol-5-yl]benzonitrile
PubChem CID163963371
Molecular FormulaC19H18N4
Molecular Weight302.38 g/mol
Exact Mass302.15
IUPAC Name3-[7-(pyrrolidin-3-ylamino)-2H-isoindol-5-yl]benzonitrile
SMILESN#Cc1cccc(-c2cc(NC3CCNC3)c3c[nH]cc3c2)c1
InChIInChI=1S/C19H18N4/c20-9-13-2-1-3-14(6-13)15-7-16-10-22-12-18(16)19(8-15)23-17-4-5-21-11-17/h1-3,6-8,10,12,17,21-23H,4-5,11H2
InChIKeySJLXFSDPKUGVTG-UHFFFAOYSA-N
XLogP3.48
TPSA63.64 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.38
LogP ≤ 53.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[7-(pyrrolidin-3-ylamino)-2H-isoindol-5-yl]benzonitrile?
The IUPAC name of 3-[7-(pyrrolidin-3-ylamino)-2H-isoindol-5-yl]benzonitrile (CID 163963371) is 3-[7-(pyrrolidin-3-ylamino)-2H-isoindol-5-yl]benzonitrile.
What is the SMILES notation for 3-[7-(pyrrolidin-3-ylamino)-2H-isoindol-5-yl]benzonitrile?
The canonical SMILES for 3-[7-(pyrrolidin-3-ylamino)-2H-isoindol-5-yl]benzonitrile is N#Cc1cccc(-c2cc(NC3CCNC3)c3c[nH]cc3c2)c1.
What is the InChIKey of 3-[7-(pyrrolidin-3-ylamino)-2H-isoindol-5-yl]benzonitrile?
The InChIKey is SJLXFSDPKUGVTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N4/c20-9-13-2-1-3-14(6-13)15-7-16-10-22-12-18(16)19(8-15)23-17-4-5-21-11-17/h1-3,6-8,10,12,17,21-23H,4-5,11H2.
What are the key properties of 3-[7-(pyrrolidin-3-ylamino)-2H-isoindol-5-yl]benzonitrile?
3-[7-(pyrrolidin-3-ylamino)-2H-isoindol-5-yl]benzonitrile has a molecular weight of 302.38 g/mol, XLogP of 3.48, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[7-(pyrrolidin-3-ylamino)-2H-isoindol-5-yl]benzonitrile is sourced from PubChem (CID 163963371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).