(4S)-9-acetyl-2-amino-3-cyano-4-(trifluoromethyl)pyrano[2,3-b]indole-4-carboxylic acid

C16H10F3N3O4 — CID 175018807

IUPAC(4S)-9-acetyl-2-amino-3-cyano-4-(trifluoromethyl)pyrano[2,3-b]indole-4-carboxylic acid
SMILESCC(=O)n1c2c(c3ccccc31)[C@](C(=O)O)(C(F)(F)F)C(C#N)=C(N)O2
InChIInChI=1S/C16H10F3N3O4/c1-7(23)22-10-5-3-2-4-8(10)11-13(22)26-12(21)9(6-20)15(11,14(24)25)16(17,18)19/h2-5H,21H2,1H3,(H,24,25)/t15-/m1/s1
InChIKeyBCFYOYVYMRKSAT-OAHLLOKOSA-N
MW365.27 g/mol
LogP2.27
Rot. Bonds1

About (4S)-9-acetyl-2-amino-3-cyano-4-(trifluoromethyl)pyrano[2,3-b]indole-4-carboxylic acid

(4S)-9-acetyl-2-amino-3-cyano-4-(trifluoromethyl)pyrano[2,3-b]indole-4-carboxylic acid (PubChem CID 175018807) has the molecular formula C16H10F3N3O4 and a molecular weight of 365.27 g/mol. Its IUPAC name is (4S)-9-acetyl-2-amino-3-cyano-4-(trifluoromethyl)pyrano[2,3-b]indole-4-carboxylic acid.

Molecular Properties

Compound Name(4S)-9-acetyl-2-amino-3-cyano-4-(trifluoromethyl)pyrano[2,3-b]indole-4-carboxylic acid
PubChem CID175018807
Molecular FormulaC16H10F3N3O4
Molecular Weight365.27 g/mol
Exact Mass365.06
IUPAC Name(4S)-9-acetyl-2-amino-3-cyano-4-(trifluoromethyl)pyrano[2,3-b]indole-4-carboxylic acid
SMILESCC(=O)n1c2c(c3ccccc31)[C@](C(=O)O)(C(F)(F)F)C(C#N)=C(N)O2
InChIInChI=1S/C16H10F3N3O4/c1-7(23)22-10-5-3-2-4-8(10)11-13(22)26-12(21)9(6-20)15(11,14(24)25)16(17,18)19/h2-5H,21H2,1H3,(H,24,25)/t15-/m1/s1
InChIKeyBCFYOYVYMRKSAT-OAHLLOKOSA-N
XLogP2.27
TPSA118.34 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.27
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (4S)-9-acetyl-2-amino-3-cyano-4-(trifluoromethyl)pyrano[2,3-b]indole-4-carboxylic acid?
The IUPAC name of (4S)-9-acetyl-2-amino-3-cyano-4-(trifluoromethyl)pyrano[2,3-b]indole-4-carboxylic acid (CID 175018807) is (4S)-9-acetyl-2-amino-3-cyano-4-(trifluoromethyl)pyrano[2,3-b]indole-4-carboxylic acid.
What is the SMILES notation for (4S)-9-acetyl-2-amino-3-cyano-4-(trifluoromethyl)pyrano[2,3-b]indole-4-carboxylic acid?
The canonical SMILES for (4S)-9-acetyl-2-amino-3-cyano-4-(trifluoromethyl)pyrano[2,3-b]indole-4-carboxylic acid is CC(=O)n1c2c(c3ccccc31)[C@](C(=O)O)(C(F)(F)F)C(C#N)=C(N)O2.
What is the InChIKey of (4S)-9-acetyl-2-amino-3-cyano-4-(trifluoromethyl)pyrano[2,3-b]indole-4-carboxylic acid?
The InChIKey is BCFYOYVYMRKSAT-OAHLLOKOSA-N. The full InChI is InChI=1S/C16H10F3N3O4/c1-7(23)22-10-5-3-2-4-8(10)11-13(22)26-12(21)9(6-20)15(11,14(24)25)16(17,18)19/h2-5H,21H2,1H3,(H,24,25)/t15-/m1/s1.
What are the key properties of (4S)-9-acetyl-2-amino-3-cyano-4-(trifluoromethyl)pyrano[2,3-b]indole-4-carboxylic acid?
(4S)-9-acetyl-2-amino-3-cyano-4-(trifluoromethyl)pyrano[2,3-b]indole-4-carboxylic acid has a molecular weight of 365.27 g/mol, XLogP of 2.27, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-9-acetyl-2-amino-3-cyano-4-(trifluoromethyl)pyrano[2,3-b]indole-4-carboxylic acid is sourced from PubChem (CID 175018807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).