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

C18H15N3O2 — CID 919041

IUPAC(4S)-2-amino-4-(1H-indol-2-yl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile
SMILESN#CC1=C(N)OC2=C(C(=O)CCC2)[C@H]1c1cc2ccccc2[nH]1
InChIInChI=1S/C18H15N3O2/c19-9-11-16(13-8-10-4-1-2-5-12(10)21-13)17-14(22)6-3-7-15(17)23-18(11)20/h1-2,4-5,8,16,21H,3,6-7,20H2/t16-/m1/s1
InChIKeyKQNDKZFCHYAOJX-MRXNPFEDSA-N
MW305.34 g/mol
LogP2.98
Rot. Bonds1

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

(4S)-2-amino-4-(1H-indol-2-yl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile (PubChem CID 919041) has the molecular formula C18H15N3O2 and a molecular weight of 305.34 g/mol. Its IUPAC name is (4S)-2-amino-4-(1H-indol-2-yl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile.

Molecular Properties

Compound Name(4S)-2-amino-4-(1H-indol-2-yl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile
PubChem CID919041
Molecular FormulaC18H15N3O2
Molecular Weight305.34 g/mol
Exact Mass305.12
IUPAC Name(4S)-2-amino-4-(1H-indol-2-yl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile
SMILESN#CC1=C(N)OC2=C(C(=O)CCC2)[C@H]1c1cc2ccccc2[nH]1
InChIInChI=1S/C18H15N3O2/c19-9-11-16(13-8-10-4-1-2-5-12(10)21-13)17-14(22)6-3-7-15(17)23-18(11)20/h1-2,4-5,8,16,21H,3,6-7,20H2/t16-/m1/s1
InChIKeyKQNDKZFCHYAOJX-MRXNPFEDSA-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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Related Compounds

2-amino-4-(3-cyanophenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile
CID 141492841
(4S)-2-amino-4-(2,6-difluorophenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile
CID 51688499
(4R)-2-amino-5-oxo-4-thiophen-2-yl-4,6,7,8-tetrahydrochromene-3-carbonitrile
CID 698802
2-amino-4-(4-bromophenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile
CID 2838990
(4R)-2-amino-4-(2,4-dichlorophenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile
CID 679269
(4S)-2-amino-4-(5-bromo-1H-indol-3-yl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile
CID 25273733
(4R)-2-amino-4-(3-methylthiophen-2-yl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile
CID 743781
(4S)-2-amino-5-oxo-4-[5-(2,4,6-trichlorophenyl)furan-2-yl]-4,6,7,8-tetrahydrochromene-3-carbonitrile
CID 25273807
2-amino-4-(3-cyanophenyl)-5-oxo-6,7-dihydro-4H-cyclopenta[b]pyran-3-carbonitrile
CID 127044486
2-amino-5-oxo-4-(2-phenylethyl)-4,6,7,8-tetrahydrochromene-3-carbonitrile
CID 660022
(4S)-2-amino-4-(4-fluoro-3-phenoxyphenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile
CID 1086437
2-amino-5-oxo-4-[5-(2,4,6-tribromophenyl)furan-2-yl]-4,6,7,8-tetrahydrochromene-3-carbonitrile
CID 42649122

Frequently Asked Questions

What is the IUPAC name of (4S)-2-amino-4-(1H-indol-2-yl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile?
The IUPAC name of (4S)-2-amino-4-(1H-indol-2-yl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile (CID 919041) is (4S)-2-amino-4-(1H-indol-2-yl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile.
What is the SMILES notation for (4S)-2-amino-4-(1H-indol-2-yl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile?
The canonical SMILES for (4S)-2-amino-4-(1H-indol-2-yl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile is N#CC1=C(N)OC2=C(C(=O)CCC2)[C@H]1c1cc2ccccc2[nH]1.
What is the InChIKey of (4S)-2-amino-4-(1H-indol-2-yl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile?
The InChIKey is KQNDKZFCHYAOJX-MRXNPFEDSA-N. The full InChI is InChI=1S/C18H15N3O2/c19-9-11-16(13-8-10-4-1-2-5-12(10)21-13)17-14(22)6-3-7-15(17)23-18(11)20/h1-2,4-5,8,16,21H,3,6-7,20H2/t16-/m1/s1.
What are the key properties of (4S)-2-amino-4-(1H-indol-2-yl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile?
(4S)-2-amino-4-(1H-indol-2-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 (4S)-2-amino-4-(1H-indol-2-yl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile is sourced from PubChem (CID 919041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).