3-[5-(cyclopentylmethyl)imidazo[1,2-b]isoindol-5-yl]aniline

C22H23N3 — CID 89064797

IUPAC3-[5-(cyclopentylmethyl)imidazo[1,2-b]isoindol-5-yl]aniline
SMILESNc1cccc(C2(CC3CCCC3)c3ccccc3-c3nccn32)c1
InChIInChI=1S/C22H23N3/c23-18-9-5-8-17(14-18)22(15-16-6-1-2-7-16)20-11-4-3-10-19(20)21-24-12-13-25(21)22/h3-5,8-14,16H,1-2,6-7,15,23H2
InChIKeyXTWSPRMKRMNLIM-UHFFFAOYSA-N
MW329.45 g/mol
LogP4.82
Rot. Bonds3

About 3-[5-(cyclopentylmethyl)imidazo[1,2-b]isoindol-5-yl]aniline

3-[5-(cyclopentylmethyl)imidazo[1,2-b]isoindol-5-yl]aniline (PubChem CID 89064797) has the molecular formula C22H23N3 and a molecular weight of 329.45 g/mol. Its IUPAC name is 3-[5-(cyclopentylmethyl)imidazo[1,2-b]isoindol-5-yl]aniline.

Molecular Properties

Compound Name3-[5-(cyclopentylmethyl)imidazo[1,2-b]isoindol-5-yl]aniline
PubChem CID89064797
Molecular FormulaC22H23N3
Molecular Weight329.45 g/mol
Exact Mass329.19
IUPAC Name3-[5-(cyclopentylmethyl)imidazo[1,2-b]isoindol-5-yl]aniline
SMILESNc1cccc(C2(CC3CCCC3)c3ccccc3-c3nccn32)c1
InChIInChI=1S/C22H23N3/c23-18-9-5-8-17(14-18)22(15-16-6-1-2-7-16)20-11-4-3-10-19(20)21-24-12-13-25(21)22/h3-5,8-14,16H,1-2,6-7,15,23H2
InChIKeyXTWSPRMKRMNLIM-UHFFFAOYSA-N
XLogP4.82
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.45
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[5-(cyclopentylmethyl)imidazo[1,2-b]isoindol-5-yl]aniline?
The IUPAC name of 3-[5-(cyclopentylmethyl)imidazo[1,2-b]isoindol-5-yl]aniline (CID 89064797) is 3-[5-(cyclopentylmethyl)imidazo[1,2-b]isoindol-5-yl]aniline.
What is the SMILES notation for 3-[5-(cyclopentylmethyl)imidazo[1,2-b]isoindol-5-yl]aniline?
The canonical SMILES for 3-[5-(cyclopentylmethyl)imidazo[1,2-b]isoindol-5-yl]aniline is Nc1cccc(C2(CC3CCCC3)c3ccccc3-c3nccn32)c1.
What is the InChIKey of 3-[5-(cyclopentylmethyl)imidazo[1,2-b]isoindol-5-yl]aniline?
The InChIKey is XTWSPRMKRMNLIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3/c23-18-9-5-8-17(14-18)22(15-16-6-1-2-7-16)20-11-4-3-10-19(20)21-24-12-13-25(21)22/h3-5,8-14,16H,1-2,6-7,15,23H2.
What are the key properties of 3-[5-(cyclopentylmethyl)imidazo[1,2-b]isoindol-5-yl]aniline?
3-[5-(cyclopentylmethyl)imidazo[1,2-b]isoindol-5-yl]aniline has a molecular weight of 329.45 g/mol, XLogP of 4.82, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(cyclopentylmethyl)imidazo[1,2-b]isoindol-5-yl]aniline is sourced from PubChem (CID 89064797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).