(3S)-1-(3-methylfuran-2-carbonyl)-2,3-dihydroindole-3-carboxylic acid

C15H13NO4 — CID 124574082

IUPAC(3S)-1-(3-methylfuran-2-carbonyl)-2,3-dihydroindole-3-carboxylic acid
SMILESCc1ccoc1C(=O)N1C[C@@H](C(=O)O)c2ccccc21
InChIInChI=1S/C15H13NO4/c1-9-6-7-20-13(9)14(17)16-8-11(15(18)19)10-4-2-3-5-12(10)16/h2-7,11H,8H2,1H3,(H,18,19)/t11-/m1/s1
InChIKeyUACMLRKBKDNZCW-LLVKDONJSA-N
MW271.27 g/mol
LogP2.42
Rot. Bonds2

About (3S)-1-(3-methylfuran-2-carbonyl)-2,3-dihydroindole-3-carboxylic acid

(3S)-1-(3-methylfuran-2-carbonyl)-2,3-dihydroindole-3-carboxylic acid (PubChem CID 124574082) has the molecular formula C15H13NO4 and a molecular weight of 271.27 g/mol. Its IUPAC name is (3S)-1-(3-methylfuran-2-carbonyl)-2,3-dihydroindole-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-1-(3-methylfuran-2-carbonyl)-2,3-dihydroindole-3-carboxylic acid
PubChem CID124574082
Molecular FormulaC15H13NO4
Molecular Weight271.27 g/mol
Exact Mass271.08
IUPAC Name(3S)-1-(3-methylfuran-2-carbonyl)-2,3-dihydroindole-3-carboxylic acid
SMILESCc1ccoc1C(=O)N1C[C@@H](C(=O)O)c2ccccc21
InChIInChI=1S/C15H13NO4/c1-9-6-7-20-13(9)14(17)16-8-11(15(18)19)10-4-2-3-5-12(10)16/h2-7,11H,8H2,1H3,(H,18,19)/t11-/m1/s1
InChIKeyUACMLRKBKDNZCW-LLVKDONJSA-N
XLogP2.42
TPSA70.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.27
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3S)-1-(3-methylfuran-2-carbonyl)-2,3-dihydroindole-3-carboxylic acid?
The IUPAC name of (3S)-1-(3-methylfuran-2-carbonyl)-2,3-dihydroindole-3-carboxylic acid (CID 124574082) is (3S)-1-(3-methylfuran-2-carbonyl)-2,3-dihydroindole-3-carboxylic acid.
What is the SMILES notation for (3S)-1-(3-methylfuran-2-carbonyl)-2,3-dihydroindole-3-carboxylic acid?
The canonical SMILES for (3S)-1-(3-methylfuran-2-carbonyl)-2,3-dihydroindole-3-carboxylic acid is Cc1ccoc1C(=O)N1C[C@@H](C(=O)O)c2ccccc21.
What is the InChIKey of (3S)-1-(3-methylfuran-2-carbonyl)-2,3-dihydroindole-3-carboxylic acid?
The InChIKey is UACMLRKBKDNZCW-LLVKDONJSA-N. The full InChI is InChI=1S/C15H13NO4/c1-9-6-7-20-13(9)14(17)16-8-11(15(18)19)10-4-2-3-5-12(10)16/h2-7,11H,8H2,1H3,(H,18,19)/t11-/m1/s1.
What are the key properties of (3S)-1-(3-methylfuran-2-carbonyl)-2,3-dihydroindole-3-carboxylic acid?
(3S)-1-(3-methylfuran-2-carbonyl)-2,3-dihydroindole-3-carboxylic acid has a molecular weight of 271.27 g/mol, XLogP of 2.42, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(3-methylfuran-2-carbonyl)-2,3-dihydroindole-3-carboxylic acid is sourced from PubChem (CID 124574082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).