2-(furan-2-ylmethyl)-3-[(2-pyridin-3-yl-3H-benzimidazol-5-yl)amino]-3H-isoindol-1-one

C25H19N5O2 — CID 5307293

IUPAC2-(furan-2-ylmethyl)-3-[(2-pyridin-3-yl-3H-benzimidazol-5-yl)amino]-3H-isoindol-1-one
SMILESO=C1c2ccccc2C(Nc2ccc3nc(-c4cccnc4)[nH]c3c2)N1Cc1ccco1
InChIInChI=1S/C25H19N5O2/c31-25-20-8-2-1-7-19(20)24(30(25)15-18-6-4-12-32-18)27-17-9-10-21-22(13-17)29-23(28-21)16-5-3-11-26-14-16/h1-14,24,27H,15H2,(H,28,29)
InChIKeyHDDKUZXMQTXGTK-UHFFFAOYSA-N
MW421.46 g/mol
LogP4.98
Rot. Bonds5

About 2-(furan-2-ylmethyl)-3-[(2-pyridin-3-yl-3H-benzimidazol-5-yl)amino]-3H-isoindol-1-one

2-(furan-2-ylmethyl)-3-[(2-pyridin-3-yl-3H-benzimidazol-5-yl)amino]-3H-isoindol-1-one (PubChem CID 5307293) has the molecular formula C25H19N5O2 and a molecular weight of 421.46 g/mol. Its IUPAC name is 2-(furan-2-ylmethyl)-3-[(2-pyridin-3-yl-3H-benzimidazol-5-yl)amino]-3H-isoindol-1-one.

Molecular Properties

Compound Name2-(furan-2-ylmethyl)-3-[(2-pyridin-3-yl-3H-benzimidazol-5-yl)amino]-3H-isoindol-1-one
PubChem CID5307293
Molecular FormulaC25H19N5O2
Molecular Weight421.46 g/mol
Exact Mass421.15
IUPAC Name2-(furan-2-ylmethyl)-3-[(2-pyridin-3-yl-3H-benzimidazol-5-yl)amino]-3H-isoindol-1-one
SMILESO=C1c2ccccc2C(Nc2ccc3nc(-c4cccnc4)[nH]c3c2)N1Cc1ccco1
InChIInChI=1S/C25H19N5O2/c31-25-20-8-2-1-7-19(20)24(30(25)15-18-6-4-12-32-18)27-17-9-10-21-22(13-17)29-23(28-21)16-5-3-11-26-14-16/h1-14,24,27H,15H2,(H,28,29)
InChIKeyHDDKUZXMQTXGTK-UHFFFAOYSA-N
XLogP4.98
TPSA87.05 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.46
LogP ≤ 54.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(furan-2-ylmethyl)-3-[(2-pyridin-3-yl-3H-benzimidazol-5-yl)amino]-3H-isoindol-1-one?
The IUPAC name of 2-(furan-2-ylmethyl)-3-[(2-pyridin-3-yl-3H-benzimidazol-5-yl)amino]-3H-isoindol-1-one (CID 5307293) is 2-(furan-2-ylmethyl)-3-[(2-pyridin-3-yl-3H-benzimidazol-5-yl)amino]-3H-isoindol-1-one.
What is the SMILES notation for 2-(furan-2-ylmethyl)-3-[(2-pyridin-3-yl-3H-benzimidazol-5-yl)amino]-3H-isoindol-1-one?
The canonical SMILES for 2-(furan-2-ylmethyl)-3-[(2-pyridin-3-yl-3H-benzimidazol-5-yl)amino]-3H-isoindol-1-one is O=C1c2ccccc2C(Nc2ccc3nc(-c4cccnc4)[nH]c3c2)N1Cc1ccco1.
What is the InChIKey of 2-(furan-2-ylmethyl)-3-[(2-pyridin-3-yl-3H-benzimidazol-5-yl)amino]-3H-isoindol-1-one?
The InChIKey is HDDKUZXMQTXGTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19N5O2/c31-25-20-8-2-1-7-19(20)24(30(25)15-18-6-4-12-32-18)27-17-9-10-21-22(13-17)29-23(28-21)16-5-3-11-26-14-16/h1-14,24,27H,15H2,(H,28,29).
What are the key properties of 2-(furan-2-ylmethyl)-3-[(2-pyridin-3-yl-3H-benzimidazol-5-yl)amino]-3H-isoindol-1-one?
2-(furan-2-ylmethyl)-3-[(2-pyridin-3-yl-3H-benzimidazol-5-yl)amino]-3H-isoindol-1-one has a molecular weight of 421.46 g/mol, XLogP of 4.98, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(furan-2-ylmethyl)-3-[(2-pyridin-3-yl-3H-benzimidazol-5-yl)amino]-3H-isoindol-1-one is sourced from PubChem (CID 5307293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).