(2S)-3-(6-acetyl-2,4,5,7-tetramethyl-1H-indol-3-yl)-2-aminopropanoic acid

C17H22N2O3 — CID 175961766

IUPAC(2S)-3-(6-acetyl-2,4,5,7-tetramethyl-1H-indol-3-yl)-2-aminopropanoic acid
SMILESCC(=O)c1c(C)c(C)c2c(C[C@H](N)C(=O)O)c(C)[nH]c2c1C
InChIInChI=1S/C17H22N2O3/c1-7-8(2)15-12(6-13(18)17(21)22)10(4)19-16(15)9(3)14(7)11(5)20/h13,19H,6,18H2,1-5H3,(H,21,22)/t13-/m0/s1
InChIKeyJBDDQGHCLDEKLR-ZDUSSCGKSA-N
MW302.37 g/mol
LogP2.56
Rot. Bonds4

About (2S)-3-(6-acetyl-2,4,5,7-tetramethyl-1H-indol-3-yl)-2-aminopropanoic acid

(2S)-3-(6-acetyl-2,4,5,7-tetramethyl-1H-indol-3-yl)-2-aminopropanoic acid (PubChem CID 175961766) has the molecular formula C17H22N2O3 and a molecular weight of 302.37 g/mol. Its IUPAC name is (2S)-3-(6-acetyl-2,4,5,7-tetramethyl-1H-indol-3-yl)-2-aminopropanoic acid.

Molecular Properties

Compound Name(2S)-3-(6-acetyl-2,4,5,7-tetramethyl-1H-indol-3-yl)-2-aminopropanoic acid
PubChem CID175961766
Molecular FormulaC17H22N2O3
Molecular Weight302.37 g/mol
Exact Mass302.16
IUPAC Name(2S)-3-(6-acetyl-2,4,5,7-tetramethyl-1H-indol-3-yl)-2-aminopropanoic acid
SMILESCC(=O)c1c(C)c(C)c2c(C[C@H](N)C(=O)O)c(C)[nH]c2c1C
InChIInChI=1S/C17H22N2O3/c1-7-8(2)15-12(6-13(18)17(21)22)10(4)19-16(15)9(3)14(7)11(5)20/h13,19H,6,18H2,1-5H3,(H,21,22)/t13-/m0/s1
InChIKeyJBDDQGHCLDEKLR-ZDUSSCGKSA-N
XLogP2.56
TPSA96.18 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.37
LogP ≤ 52.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-(6-acetyl-2,4,5,7-tetramethyl-1H-indol-3-yl)-2-aminopropanoic acid?
The IUPAC name of (2S)-3-(6-acetyl-2,4,5,7-tetramethyl-1H-indol-3-yl)-2-aminopropanoic acid (CID 175961766) is (2S)-3-(6-acetyl-2,4,5,7-tetramethyl-1H-indol-3-yl)-2-aminopropanoic acid.
What is the SMILES notation for (2S)-3-(6-acetyl-2,4,5,7-tetramethyl-1H-indol-3-yl)-2-aminopropanoic acid?
The canonical SMILES for (2S)-3-(6-acetyl-2,4,5,7-tetramethyl-1H-indol-3-yl)-2-aminopropanoic acid is CC(=O)c1c(C)c(C)c2c(C[C@H](N)C(=O)O)c(C)[nH]c2c1C.
What is the InChIKey of (2S)-3-(6-acetyl-2,4,5,7-tetramethyl-1H-indol-3-yl)-2-aminopropanoic acid?
The InChIKey is JBDDQGHCLDEKLR-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H22N2O3/c1-7-8(2)15-12(6-13(18)17(21)22)10(4)19-16(15)9(3)14(7)11(5)20/h13,19H,6,18H2,1-5H3,(H,21,22)/t13-/m0/s1.
What are the key properties of (2S)-3-(6-acetyl-2,4,5,7-tetramethyl-1H-indol-3-yl)-2-aminopropanoic acid?
(2S)-3-(6-acetyl-2,4,5,7-tetramethyl-1H-indol-3-yl)-2-aminopropanoic acid has a molecular weight of 302.37 g/mol, XLogP of 2.56, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(6-acetyl-2,4,5,7-tetramethyl-1H-indol-3-yl)-2-aminopropanoic acid is sourced from PubChem (CID 175961766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).