(2S)-1-(3-carboxy-2-methylpropanoyl)-2,3-dihydroindole-2-carboxylic acid

C14H15NO5 — CID 13105671

IUPAC(2S)-1-(3-carboxy-2-methylpropanoyl)-2,3-dihydroindole-2-carboxylic acid
SMILESCC(CC(=O)O)C(=O)N1c2ccccc2C[C@H]1C(=O)O
InChIInChI=1S/C14H15NO5/c1-8(6-12(16)17)13(18)15-10-5-3-2-4-9(10)7-11(15)14(19)20/h2-5,8,11H,6-7H2,1H3,(H,16,17)(H,19,20)/t8?,11-/m0/s1
InChIKeyKHYNTAPNRGWOEF-LYNSQETBSA-N
MW277.28 g/mol
LogP1.14
Rot. Bonds4

About (2S)-1-(3-carboxy-2-methylpropanoyl)-2,3-dihydroindole-2-carboxylic acid

(2S)-1-(3-carboxy-2-methylpropanoyl)-2,3-dihydroindole-2-carboxylic acid (PubChem CID 13105671) has the molecular formula C14H15NO5 and a molecular weight of 277.28 g/mol. Its IUPAC name is (2S)-1-(3-carboxy-2-methylpropanoyl)-2,3-dihydroindole-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-(3-carboxy-2-methylpropanoyl)-2,3-dihydroindole-2-carboxylic acid
PubChem CID13105671
Molecular FormulaC14H15NO5
Molecular Weight277.28 g/mol
Exact Mass277.10
IUPAC Name(2S)-1-(3-carboxy-2-methylpropanoyl)-2,3-dihydroindole-2-carboxylic acid
SMILESCC(CC(=O)O)C(=O)N1c2ccccc2C[C@H]1C(=O)O
InChIInChI=1S/C14H15NO5/c1-8(6-12(16)17)13(18)15-10-5-3-2-4-9(10)7-11(15)14(19)20/h2-5,8,11H,6-7H2,1H3,(H,16,17)(H,19,20)/t8?,11-/m0/s1
InChIKeyKHYNTAPNRGWOEF-LYNSQETBSA-N
XLogP1.14
TPSA94.91 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.28
LogP ≤ 51.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-(3-carboxy-2-methylpropanoyl)-2,3-dihydroindole-2-carboxylic acid?
The IUPAC name of (2S)-1-(3-carboxy-2-methylpropanoyl)-2,3-dihydroindole-2-carboxylic acid (CID 13105671) is (2S)-1-(3-carboxy-2-methylpropanoyl)-2,3-dihydroindole-2-carboxylic acid.
What is the SMILES notation for (2S)-1-(3-carboxy-2-methylpropanoyl)-2,3-dihydroindole-2-carboxylic acid?
The canonical SMILES for (2S)-1-(3-carboxy-2-methylpropanoyl)-2,3-dihydroindole-2-carboxylic acid is CC(CC(=O)O)C(=O)N1c2ccccc2C[C@H]1C(=O)O.
What is the InChIKey of (2S)-1-(3-carboxy-2-methylpropanoyl)-2,3-dihydroindole-2-carboxylic acid?
The InChIKey is KHYNTAPNRGWOEF-LYNSQETBSA-N. The full InChI is InChI=1S/C14H15NO5/c1-8(6-12(16)17)13(18)15-10-5-3-2-4-9(10)7-11(15)14(19)20/h2-5,8,11H,6-7H2,1H3,(H,16,17)(H,19,20)/t8?,11-/m0/s1.
What are the key properties of (2S)-1-(3-carboxy-2-methylpropanoyl)-2,3-dihydroindole-2-carboxylic acid?
(2S)-1-(3-carboxy-2-methylpropanoyl)-2,3-dihydroindole-2-carboxylic acid has a molecular weight of 277.28 g/mol, XLogP of 1.14, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(3-carboxy-2-methylpropanoyl)-2,3-dihydroindole-2-carboxylic acid is sourced from PubChem (CID 13105671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).