2-[[4-amino-3-oxo-7-(5H-pyrido[3,2-b]indol-8-yl)-1H-isoindol-2-yl]methyl]prop-2-enenitrile

C23H17N5O — CID 162528788

IUPAC2-[[4-amino-3-oxo-7-(5H-pyrido[3,2-b]indol-8-yl)-1H-isoindol-2-yl]methyl]prop-2-enenitrile
SMILESC=C(C#N)CN1Cc2c(-c3ccc4[nH]c5cccnc5c4c3)ccc(N)c2C1=O
InChIInChI=1S/C23H17N5O/c1-13(10-24)11-28-12-17-15(5-6-18(25)21(17)23(28)29)14-4-7-19-16(9-14)22-20(27-19)3-2-8-26-22/h2-9,27H,1,11-12,25H2
InChIKeyAEWNUBAZBZYBRN-UHFFFAOYSA-N
MW379.42 g/mol
LogP4.00
Rot. Bonds3

About 2-[[4-amino-3-oxo-7-(5H-pyrido[3,2-b]indol-8-yl)-1H-isoindol-2-yl]methyl]prop-2-enenitrile

2-[[4-amino-3-oxo-7-(5H-pyrido[3,2-b]indol-8-yl)-1H-isoindol-2-yl]methyl]prop-2-enenitrile (PubChem CID 162528788) has the molecular formula C23H17N5O and a molecular weight of 379.42 g/mol. Its IUPAC name is 2-[[4-amino-3-oxo-7-(5H-pyrido[3,2-b]indol-8-yl)-1H-isoindol-2-yl]methyl]prop-2-enenitrile.

Molecular Properties

Compound Name2-[[4-amino-3-oxo-7-(5H-pyrido[3,2-b]indol-8-yl)-1H-isoindol-2-yl]methyl]prop-2-enenitrile
PubChem CID162528788
Molecular FormulaC23H17N5O
Molecular Weight379.42 g/mol
Exact Mass379.14
IUPAC Name2-[[4-amino-3-oxo-7-(5H-pyrido[3,2-b]indol-8-yl)-1H-isoindol-2-yl]methyl]prop-2-enenitrile
SMILESC=C(C#N)CN1Cc2c(-c3ccc4[nH]c5cccnc5c4c3)ccc(N)c2C1=O
InChIInChI=1S/C23H17N5O/c1-13(10-24)11-28-12-17-15(5-6-18(25)21(17)23(28)29)14-4-7-19-16(9-14)22-20(27-19)3-2-8-26-22/h2-9,27H,1,11-12,25H2
InChIKeyAEWNUBAZBZYBRN-UHFFFAOYSA-N
XLogP4.00
TPSA98.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.42
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-amino-3-oxo-7-(5H-pyrido[3,2-b]indol-8-yl)-1H-isoindol-2-yl]methyl]prop-2-enenitrile?
The IUPAC name of 2-[[4-amino-3-oxo-7-(5H-pyrido[3,2-b]indol-8-yl)-1H-isoindol-2-yl]methyl]prop-2-enenitrile (CID 162528788) is 2-[[4-amino-3-oxo-7-(5H-pyrido[3,2-b]indol-8-yl)-1H-isoindol-2-yl]methyl]prop-2-enenitrile.
What is the SMILES notation for 2-[[4-amino-3-oxo-7-(5H-pyrido[3,2-b]indol-8-yl)-1H-isoindol-2-yl]methyl]prop-2-enenitrile?
The canonical SMILES for 2-[[4-amino-3-oxo-7-(5H-pyrido[3,2-b]indol-8-yl)-1H-isoindol-2-yl]methyl]prop-2-enenitrile is C=C(C#N)CN1Cc2c(-c3ccc4[nH]c5cccnc5c4c3)ccc(N)c2C1=O.
What is the InChIKey of 2-[[4-amino-3-oxo-7-(5H-pyrido[3,2-b]indol-8-yl)-1H-isoindol-2-yl]methyl]prop-2-enenitrile?
The InChIKey is AEWNUBAZBZYBRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17N5O/c1-13(10-24)11-28-12-17-15(5-6-18(25)21(17)23(28)29)14-4-7-19-16(9-14)22-20(27-19)3-2-8-26-22/h2-9,27H,1,11-12,25H2.
What are the key properties of 2-[[4-amino-3-oxo-7-(5H-pyrido[3,2-b]indol-8-yl)-1H-isoindol-2-yl]methyl]prop-2-enenitrile?
2-[[4-amino-3-oxo-7-(5H-pyrido[3,2-b]indol-8-yl)-1H-isoindol-2-yl]methyl]prop-2-enenitrile has a molecular weight of 379.42 g/mol, XLogP of 4.00, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-amino-3-oxo-7-(5H-pyrido[3,2-b]indol-8-yl)-1H-isoindol-2-yl]methyl]prop-2-enenitrile is sourced from PubChem (CID 162528788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).