2-amino-4-(1H-indol-3-yl)-3-isocyano-7,7-dimethyl-6,8-dihydro-4H-chromen-5-one

C20H19N3O2 — CID 163197017

IUPAC2-amino-4-(1H-indol-3-yl)-3-isocyano-7,7-dimethyl-6,8-dihydro-4H-chromen-5-one
SMILES[C-]#[N+]C1=C(N)OC2=C(C(=O)CC(C)(C)C2)C1c1c[nH]c2ccccc12
InChIInChI=1S/C20H19N3O2/c1-20(2)8-14(24)17-15(9-20)25-19(21)18(22-3)16(17)12-10-23-13-7-5-4-6-11(12)13/h4-7,10,16,23H,8-9,21H2,1-2H3
InChIKeyDEWCCGJPUFKCET-UHFFFAOYSA-N
MW333.39 g/mol
LogP3.97
Rot. Bonds1

About 2-amino-4-(1H-indol-3-yl)-3-isocyano-7,7-dimethyl-6,8-dihydro-4H-chromen-5-one

2-amino-4-(1H-indol-3-yl)-3-isocyano-7,7-dimethyl-6,8-dihydro-4H-chromen-5-one (PubChem CID 163197017) has the molecular formula C20H19N3O2 and a molecular weight of 333.39 g/mol. Its IUPAC name is 2-amino-4-(1H-indol-3-yl)-3-isocyano-7,7-dimethyl-6,8-dihydro-4H-chromen-5-one.

Molecular Properties

Compound Name2-amino-4-(1H-indol-3-yl)-3-isocyano-7,7-dimethyl-6,8-dihydro-4H-chromen-5-one
PubChem CID163197017
Molecular FormulaC20H19N3O2
Molecular Weight333.39 g/mol
Exact Mass333.15
IUPAC Name2-amino-4-(1H-indol-3-yl)-3-isocyano-7,7-dimethyl-6,8-dihydro-4H-chromen-5-one
SMILES[C-]#[N+]C1=C(N)OC2=C(C(=O)CC(C)(C)C2)C1c1c[nH]c2ccccc12
InChIInChI=1S/C20H19N3O2/c1-20(2)8-14(24)17-15(9-20)25-19(21)18(22-3)16(17)12-10-23-13-7-5-4-6-11(12)13/h4-7,10,16,23H,8-9,21H2,1-2H3
InChIKeyDEWCCGJPUFKCET-UHFFFAOYSA-N
XLogP3.97
TPSA72.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.39
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(4-fluorophenyl)-2-(1H-indol-3-yl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile
CID 134955850
4-(2,4-difluorophenyl)-2-(1H-indol-3-yl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile
CID 134955639
2-(1H-indol-3-yl)-7,7-dimethyl-4-(2-nitrophenyl)-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile
CID 134955852
3,3,6,6-tetramethyl-9-[4-(3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-xanthen-9-yl)phenyl]-4,5,7,9-tetrahydro-2H-xanthene-1,8-dione
CID 12996042
(4R)-2-amino-7,7-dimethyl-3-nitro-4-phenyl-6,8-dihydro-4H-chromen-5-one
CID 6541236
ethyl (4S)-2-amino-4-(2-chlorophenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carboxylate
CID 6958405
(4R)-2-amino-7,7-dimethyl-5-oxo-4-(4-phenylphenyl)-6,8-dihydro-4H-chromene-3-carbonitrile
CID 2180497
ethyl (4R)-2-amino-4-(2-methoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carboxylate
CID 2297819
7-bromo-3,3-dimethyl-9-(2-phenyl-1H-indol-3-yl)-4,9-dihydro-2H-xanthen-1-one
CID 102457353
9-(4-fluorophenyl)-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-xanthene-1,8-dione
CID 632712
(4S)-2-amino-4-[3-[(4R)-2-amino-3-cyano-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromen-4-yl]phenyl]-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile
CID 92643600
propan-2-yl (4S)-2-amino-4-(2-fluorophenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carboxylate
CID 1005905

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-(1H-indol-3-yl)-3-isocyano-7,7-dimethyl-6,8-dihydro-4H-chromen-5-one?
The IUPAC name of 2-amino-4-(1H-indol-3-yl)-3-isocyano-7,7-dimethyl-6,8-dihydro-4H-chromen-5-one (CID 163197017) is 2-amino-4-(1H-indol-3-yl)-3-isocyano-7,7-dimethyl-6,8-dihydro-4H-chromen-5-one.
What is the SMILES notation for 2-amino-4-(1H-indol-3-yl)-3-isocyano-7,7-dimethyl-6,8-dihydro-4H-chromen-5-one?
The canonical SMILES for 2-amino-4-(1H-indol-3-yl)-3-isocyano-7,7-dimethyl-6,8-dihydro-4H-chromen-5-one is [C-]#[N+]C1=C(N)OC2=C(C(=O)CC(C)(C)C2)C1c1c[nH]c2ccccc12.
What is the InChIKey of 2-amino-4-(1H-indol-3-yl)-3-isocyano-7,7-dimethyl-6,8-dihydro-4H-chromen-5-one?
The InChIKey is DEWCCGJPUFKCET-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O2/c1-20(2)8-14(24)17-15(9-20)25-19(21)18(22-3)16(17)12-10-23-13-7-5-4-6-11(12)13/h4-7,10,16,23H,8-9,21H2,1-2H3.
What are the key properties of 2-amino-4-(1H-indol-3-yl)-3-isocyano-7,7-dimethyl-6,8-dihydro-4H-chromen-5-one?
2-amino-4-(1H-indol-3-yl)-3-isocyano-7,7-dimethyl-6,8-dihydro-4H-chromen-5-one has a molecular weight of 333.39 g/mol, XLogP of 3.97, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-(1H-indol-3-yl)-3-isocyano-7,7-dimethyl-6,8-dihydro-4H-chromen-5-one is sourced from PubChem (CID 163197017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).