(2S)-2-[(4,7-dimethoxy-1H-indole-2-carbonyl)amino]propanoic acid

C14H16N2O5 — CID 51342241

IUPAC(2S)-2-[(4,7-dimethoxy-1H-indole-2-carbonyl)amino]propanoic acid
SMILESCOc1ccc(OC)c2[nH]c(C(=O)N[C@@H](C)C(=O)O)cc12
InChIInChI=1S/C14H16N2O5/c1-7(14(18)19)15-13(17)9-6-8-10(20-2)4-5-11(21-3)12(8)16-9/h4-7,16H,1-3H3,(H,15,17)(H,18,19)/t7-/m0/s1
InChIKeyVUAHMLVEMBXQRZ-ZETCQYMHSA-N
MW292.29 g/mol
LogP1.39
Rot. Bonds5

About (2S)-2-[(4,7-dimethoxy-1H-indole-2-carbonyl)amino]propanoic acid

(2S)-2-[(4,7-dimethoxy-1H-indole-2-carbonyl)amino]propanoic acid (PubChem CID 51342241) has the molecular formula C14H16N2O5 and a molecular weight of 292.29 g/mol. Its IUPAC name is (2S)-2-[(4,7-dimethoxy-1H-indole-2-carbonyl)amino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[(4,7-dimethoxy-1H-indole-2-carbonyl)amino]propanoic acid
PubChem CID51342241
Molecular FormulaC14H16N2O5
Molecular Weight292.29 g/mol
Exact Mass292.11
IUPAC Name(2S)-2-[(4,7-dimethoxy-1H-indole-2-carbonyl)amino]propanoic acid
SMILESCOc1ccc(OC)c2[nH]c(C(=O)N[C@@H](C)C(=O)O)cc12
InChIInChI=1S/C14H16N2O5/c1-7(14(18)19)15-13(17)9-6-8-10(20-2)4-5-11(21-3)12(8)16-9/h4-7,16H,1-3H3,(H,15,17)(H,18,19)/t7-/m0/s1
InChIKeyVUAHMLVEMBXQRZ-ZETCQYMHSA-N
XLogP1.39
TPSA100.65 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.29
LogP ≤ 51.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(4,7-dimethoxy-1H-indole-2-carbonyl)amino]propanoic acid?
The IUPAC name of (2S)-2-[(4,7-dimethoxy-1H-indole-2-carbonyl)amino]propanoic acid (CID 51342241) is (2S)-2-[(4,7-dimethoxy-1H-indole-2-carbonyl)amino]propanoic acid.
What is the SMILES notation for (2S)-2-[(4,7-dimethoxy-1H-indole-2-carbonyl)amino]propanoic acid?
The canonical SMILES for (2S)-2-[(4,7-dimethoxy-1H-indole-2-carbonyl)amino]propanoic acid is COc1ccc(OC)c2[nH]c(C(=O)N[C@@H](C)C(=O)O)cc12.
What is the InChIKey of (2S)-2-[(4,7-dimethoxy-1H-indole-2-carbonyl)amino]propanoic acid?
The InChIKey is VUAHMLVEMBXQRZ-ZETCQYMHSA-N. The full InChI is InChI=1S/C14H16N2O5/c1-7(14(18)19)15-13(17)9-6-8-10(20-2)4-5-11(21-3)12(8)16-9/h4-7,16H,1-3H3,(H,15,17)(H,18,19)/t7-/m0/s1.
What are the key properties of (2S)-2-[(4,7-dimethoxy-1H-indole-2-carbonyl)amino]propanoic acid?
(2S)-2-[(4,7-dimethoxy-1H-indole-2-carbonyl)amino]propanoic acid has a molecular weight of 292.29 g/mol, XLogP of 1.39, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(4,7-dimethoxy-1H-indole-2-carbonyl)amino]propanoic acid is sourced from PubChem (CID 51342241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).