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

C18H14BrN3O2 — CID 25273733

IUPAC(4S)-2-amino-4-(5-bromo-1H-indol-3-yl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile
SMILESN#CC1=C(N)OC2=C(C(=O)CCC2)[C@H]1c1c[nH]c2ccc(Br)cc12
InChIInChI=1S/C18H14BrN3O2/c19-9-4-5-13-10(6-9)12(8-22-13)16-11(7-20)18(21)24-15-3-1-2-14(23)17(15)16/h4-6,8,16,22H,1-3,21H2/t16-/m1/s1
InChIKeyAITRFAZQHVRXMC-MRXNPFEDSA-N
MW384.23 g/mol
LogP3.75
Rot. Bonds1

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

(4S)-2-amino-4-(5-bromo-1H-indol-3-yl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile (PubChem CID 25273733) has the molecular formula C18H14BrN3O2 and a molecular weight of 384.23 g/mol. Its IUPAC name is (4S)-2-amino-4-(5-bromo-1H-indol-3-yl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile.

Molecular Properties

Compound Name(4S)-2-amino-4-(5-bromo-1H-indol-3-yl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile
PubChem CID25273733
Molecular FormulaC18H14BrN3O2
Molecular Weight384.23 g/mol
Exact Mass383.03
IUPAC Name(4S)-2-amino-4-(5-bromo-1H-indol-3-yl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile
SMILESN#CC1=C(N)OC2=C(C(=O)CCC2)[C@H]1c1c[nH]c2ccc(Br)cc12
InChIInChI=1S/C18H14BrN3O2/c19-9-4-5-13-10(6-9)12(8-22-13)16-11(7-20)18(21)24-15-3-1-2-14(23)17(15)16/h4-6,8,16,22H,1-3,21H2/t16-/m1/s1
InChIKeyAITRFAZQHVRXMC-MRXNPFEDSA-N
XLogP3.75
TPSA91.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.23
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-amino-4-(4-bromophenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile
CID 2838990
(4S)-2-amino-4-(5-bromo-2-ethoxyphenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile
CID 126154872
(4R)-2-amino-4-(2,4-dichlorophenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile
CID 679269
2-amino-5-oxo-4-[5-(2,4,6-tribromophenyl)furan-2-yl]-4,6,7,8-tetrahydrochromene-3-carbonitrile
CID 42649122
(4S)-2-amino-4-[5-bromo-2-[(2-fluorophenyl)methoxy]phenyl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile
CID 1312592
2-amino-4-[5-bromo-2-[(2,4-dichlorophenyl)methoxy]phenyl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile
CID 4217880
(4R)-2-amino-4-[5-bromo-2-[(4-nitrophenyl)methoxy]phenyl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile
CID 126132506
(4S)-2-amino-4-(1H-indol-2-yl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile
CID 919041
(4R)-2-amino-4-(2,4-dimethoxyphenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile
CID 679267
(4S)-2-amino-4-(2,5-dimethoxyphenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile
CID 749381
(4R)-2-amino-4-(4-methylphenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile
CID 696021
2-amino-4-(3-cyanophenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile
CID 141492841

Frequently Asked Questions

What is the IUPAC name of (4S)-2-amino-4-(5-bromo-1H-indol-3-yl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile?
The IUPAC name of (4S)-2-amino-4-(5-bromo-1H-indol-3-yl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile (CID 25273733) is (4S)-2-amino-4-(5-bromo-1H-indol-3-yl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile.
What is the SMILES notation for (4S)-2-amino-4-(5-bromo-1H-indol-3-yl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile?
The canonical SMILES for (4S)-2-amino-4-(5-bromo-1H-indol-3-yl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile is N#CC1=C(N)OC2=C(C(=O)CCC2)[C@H]1c1c[nH]c2ccc(Br)cc12.
What is the InChIKey of (4S)-2-amino-4-(5-bromo-1H-indol-3-yl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile?
The InChIKey is AITRFAZQHVRXMC-MRXNPFEDSA-N. The full InChI is InChI=1S/C18H14BrN3O2/c19-9-4-5-13-10(6-9)12(8-22-13)16-11(7-20)18(21)24-15-3-1-2-14(23)17(15)16/h4-6,8,16,22H,1-3,21H2/t16-/m1/s1.
What are the key properties of (4S)-2-amino-4-(5-bromo-1H-indol-3-yl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile?
(4S)-2-amino-4-(5-bromo-1H-indol-3-yl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile has a molecular weight of 384.23 g/mol, XLogP of 3.75, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-2-amino-4-(5-bromo-1H-indol-3-yl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile is sourced from PubChem (CID 25273733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).