2-amino-4-(1H-indol-3-yl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile

C18H15N3O2 — CID 2831049

IUPAC2-amino-4-(1H-indol-3-yl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile
SMILESN#CC1=C(N)OC2=C(C(=O)CCC2)C1c1c[nH]c2ccccc12
InChIInChI=1S/C18H15N3O2/c19-8-11-16(12-9-21-13-5-2-1-4-10(12)13)17-14(22)6-3-7-15(17)23-18(11)20/h1-2,4-5,9,16,21H,3,6-7,20H2
InChIKeyFLGRHQXGQDMOBN-UHFFFAOYSA-N
MW305.34 g/mol
LogP2.98
Rot. Bonds1

About 2-amino-4-(1H-indol-3-yl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile

2-amino-4-(1H-indol-3-yl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile (PubChem CID 2831049) has the molecular formula C18H15N3O2 and a molecular weight of 305.34 g/mol. Its IUPAC name is 2-amino-4-(1H-indol-3-yl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile.

Molecular Properties

Compound Name2-amino-4-(1H-indol-3-yl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile
PubChem CID2831049
Molecular FormulaC18H15N3O2
Molecular Weight305.34 g/mol
Exact Mass305.12
IUPAC Name2-amino-4-(1H-indol-3-yl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile
SMILESN#CC1=C(N)OC2=C(C(=O)CCC2)C1c1c[nH]c2ccccc12
InChIInChI=1S/C18H15N3O2/c19-8-11-16(12-9-21-13-5-2-1-4-10(12)13)17-14(22)6-3-7-15(17)23-18(11)20/h1-2,4-5,9,16,21H,3,6-7,20H2
InChIKeyFLGRHQXGQDMOBN-UHFFFAOYSA-N
XLogP2.98
TPSA91.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.34
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-amino-4-(1H-indol-3-yl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile?
The IUPAC name of 2-amino-4-(1H-indol-3-yl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile (CID 2831049) is 2-amino-4-(1H-indol-3-yl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile.
What is the SMILES notation for 2-amino-4-(1H-indol-3-yl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile?
The canonical SMILES for 2-amino-4-(1H-indol-3-yl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile is N#CC1=C(N)OC2=C(C(=O)CCC2)C1c1c[nH]c2ccccc12.
What is the InChIKey of 2-amino-4-(1H-indol-3-yl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile?
The InChIKey is FLGRHQXGQDMOBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N3O2/c19-8-11-16(12-9-21-13-5-2-1-4-10(12)13)17-14(22)6-3-7-15(17)23-18(11)20/h1-2,4-5,9,16,21H,3,6-7,20H2.
What are the key properties of 2-amino-4-(1H-indol-3-yl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile?
2-amino-4-(1H-indol-3-yl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile has a molecular weight of 305.34 g/mol, XLogP of 2.98, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-(1H-indol-3-yl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile is sourced from PubChem (CID 2831049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).