2-[3-[(4S)-2-amino-3-cyano-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromen-4-yl]indol-1-yl]-N-(2-methoxyethyl)acetamide

C25H28N4O4 — CID 40581551

IUPAC2-[3-[(4S)-2-amino-3-cyano-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromen-4-yl]indol-1-yl]-N-(2-methoxyethyl)acetamide
SMILESCOCCNC(=O)Cn1cc([C@H]2C(C#N)=C(N)OC3=C2C(=O)CC(C)(C)C3)c2ccccc21
InChIInChI=1S/C25H28N4O4/c1-25(2)10-19(30)23-20(11-25)33-24(27)16(12-26)22(23)17-13-29(14-21(31)28-8-9-32-3)18-7-5-4-6-15(17)18/h4-7,13,22H,8-11,14,27H2,1-3H3,(H,28,31)/t22-/m1/s1
InChIKeyMZSBSLZVQSEQLD-JOCHJYFZSA-N
MW448.52 g/mol
LogP2.85
Rot. Bonds6

About 2-[3-[(4S)-2-amino-3-cyano-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromen-4-yl]indol-1-yl]-N-(2-methoxyethyl)acetamide

2-[3-[(4S)-2-amino-3-cyano-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromen-4-yl]indol-1-yl]-N-(2-methoxyethyl)acetamide (PubChem CID 40581551) has the molecular formula C25H28N4O4 and a molecular weight of 448.52 g/mol. Its IUPAC name is 2-[3-[(4S)-2-amino-3-cyano-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromen-4-yl]indol-1-yl]-N-(2-methoxyethyl)acetamide.

Molecular Properties

Compound Name2-[3-[(4S)-2-amino-3-cyano-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromen-4-yl]indol-1-yl]-N-(2-methoxyethyl)acetamide
PubChem CID40581551
Molecular FormulaC25H28N4O4
Molecular Weight448.52 g/mol
Exact Mass448.21
IUPAC Name2-[3-[(4S)-2-amino-3-cyano-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromen-4-yl]indol-1-yl]-N-(2-methoxyethyl)acetamide
SMILESCOCCNC(=O)Cn1cc([C@H]2C(C#N)=C(N)OC3=C2C(=O)CC(C)(C)C3)c2ccccc21
InChIInChI=1S/C25H28N4O4/c1-25(2)10-19(30)23-20(11-25)33-24(27)16(12-26)22(23)17-13-29(14-21(31)28-8-9-32-3)18-7-5-4-6-15(17)18/h4-7,13,22H,8-11,14,27H2,1-3H3,(H,28,31)/t22-/m1/s1
InChIKeyMZSBSLZVQSEQLD-JOCHJYFZSA-N
XLogP2.85
TPSA119.37 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.52
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-amino-4-[1-[2-(4-methoxyphenoxy)ethyl]indol-3-yl]-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile
CID 4016369
2-amino-4-[1-[(2-chloro-6-fluorophenyl)methyl]indol-3-yl]-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile
CID 3360331
2-[3-(6-amino-5-cyano-3-methyl-2,4-dihydropyrano[2,3-c]pyrazol-4-yl)indol-1-yl]-N-(3-methoxypropyl)acetamide
CID 5029079
(4S)-2-amino-4-[2-(cyanomethoxy)phenyl]-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile
CID 41005899
(4R)-2-amino-7,7-dimethyl-5-oxo-4-(4-phenylphenyl)-6,8-dihydro-4H-chromene-3-carbonitrile
CID 2180497
2-amino-4-(2,4-dimethoxy-3-methylphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile
CID 2839310
methyl 2-[4-[(4R)-2-amino-3-cyano-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromen-4-yl]phenoxy]acetate
CID 1096106
[2-[(4R)-2-amino-3-cyano-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromen-4-yl]phenyl] 2-chlorobenzoate
CID 92848222
2-amino-4-(6-methoxynaphthalen-1-yl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile
CID 132819823
2-[2-(2-amino-3-cyano-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromen-4-yl)phenoxy]-N-(2,3-dichlorophenyl)acetamide
CID 3960649
(4R)-2-amino-7,7-dimethyl-5-oxo-4-(2-phenylmethoxynaphthalen-1-yl)-6,8-dihydro-4H-chromene-3-carbonitrile
CID 1017102
2-amino-7,7-dimethyl-5-oxo-4-pyridin-4-yl-6,8-dihydro-4H-chromene-3-carbonitrile
CID 3558397

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(4S)-2-amino-3-cyano-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromen-4-yl]indol-1-yl]-N-(2-methoxyethyl)acetamide?
The IUPAC name of 2-[3-[(4S)-2-amino-3-cyano-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromen-4-yl]indol-1-yl]-N-(2-methoxyethyl)acetamide (CID 40581551) is 2-[3-[(4S)-2-amino-3-cyano-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromen-4-yl]indol-1-yl]-N-(2-methoxyethyl)acetamide.
What is the SMILES notation for 2-[3-[(4S)-2-amino-3-cyano-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromen-4-yl]indol-1-yl]-N-(2-methoxyethyl)acetamide?
The canonical SMILES for 2-[3-[(4S)-2-amino-3-cyano-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromen-4-yl]indol-1-yl]-N-(2-methoxyethyl)acetamide is COCCNC(=O)Cn1cc([C@H]2C(C#N)=C(N)OC3=C2C(=O)CC(C)(C)C3)c2ccccc21.
What is the InChIKey of 2-[3-[(4S)-2-amino-3-cyano-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromen-4-yl]indol-1-yl]-N-(2-methoxyethyl)acetamide?
The InChIKey is MZSBSLZVQSEQLD-JOCHJYFZSA-N. The full InChI is InChI=1S/C25H28N4O4/c1-25(2)10-19(30)23-20(11-25)33-24(27)16(12-26)22(23)17-13-29(14-21(31)28-8-9-32-3)18-7-5-4-6-15(17)18/h4-7,13,22H,8-11,14,27H2,1-3H3,(H,28,31)/t22-/m1/s1.
What are the key properties of 2-[3-[(4S)-2-amino-3-cyano-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromen-4-yl]indol-1-yl]-N-(2-methoxyethyl)acetamide?
2-[3-[(4S)-2-amino-3-cyano-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromen-4-yl]indol-1-yl]-N-(2-methoxyethyl)acetamide has a molecular weight of 448.52 g/mol, XLogP of 2.85, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(4S)-2-amino-3-cyano-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromen-4-yl]indol-1-yl]-N-(2-methoxyethyl)acetamide is sourced from PubChem (CID 40581551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).