(2'S,3S)-2'-(2-methoxyphenyl)-2-oxospiro[1H-indole-3,1'-cyclopropane]-5-carboxylic acid

C18H15NO4 — CID 99979116

IUPAC(2'S,3S)-2'-(2-methoxyphenyl)-2-oxospiro[1H-indole-3,1'-cyclopropane]-5-carboxylic acid
SMILESCOc1ccccc1[C@@H]1C[C@]12C(=O)Nc1ccc(C(=O)O)cc12
InChIInChI=1S/C18H15NO4/c1-23-15-5-3-2-4-11(15)13-9-18(13)12-8-10(16(20)21)6-7-14(12)19-17(18)22/h2-8,13H,9H2,1H3,(H,19,22)(H,20,21)/t13-,18+/m0/s1
InChIKeyMLCIKMGNIIQANI-SCLBCKFNSA-N
MW309.32 g/mol
LogP2.77
Rot. Bonds3

About (2'S,3S)-2'-(2-methoxyphenyl)-2-oxospiro[1H-indole-3,1'-cyclopropane]-5-carboxylic acid

(2'S,3S)-2'-(2-methoxyphenyl)-2-oxospiro[1H-indole-3,1'-cyclopropane]-5-carboxylic acid (PubChem CID 99979116) has the molecular formula C18H15NO4 and a molecular weight of 309.32 g/mol. Its IUPAC name is (2'S,3S)-2'-(2-methoxyphenyl)-2-oxospiro[1H-indole-3,1'-cyclopropane]-5-carboxylic acid.

Molecular Properties

Compound Name(2'S,3S)-2'-(2-methoxyphenyl)-2-oxospiro[1H-indole-3,1'-cyclopropane]-5-carboxylic acid
PubChem CID99979116
Molecular FormulaC18H15NO4
Molecular Weight309.32 g/mol
Exact Mass309.10
IUPAC Name(2'S,3S)-2'-(2-methoxyphenyl)-2-oxospiro[1H-indole-3,1'-cyclopropane]-5-carboxylic acid
SMILESCOc1ccccc1[C@@H]1C[C@]12C(=O)Nc1ccc(C(=O)O)cc12
InChIInChI=1S/C18H15NO4/c1-23-15-5-3-2-4-11(15)13-9-18(13)12-8-10(16(20)21)6-7-14(12)19-17(18)22/h2-8,13H,9H2,1H3,(H,19,22)(H,20,21)/t13-,18+/m0/s1
InChIKeyMLCIKMGNIIQANI-SCLBCKFNSA-N
XLogP2.77
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.32
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2'S,3S)-2'-(2-methoxyphenyl)-2-oxospiro[1H-indole-3,1'-cyclopropane]-5-carboxylic acid?
The IUPAC name of (2'S,3S)-2'-(2-methoxyphenyl)-2-oxospiro[1H-indole-3,1'-cyclopropane]-5-carboxylic acid (CID 99979116) is (2'S,3S)-2'-(2-methoxyphenyl)-2-oxospiro[1H-indole-3,1'-cyclopropane]-5-carboxylic acid.
What is the SMILES notation for (2'S,3S)-2'-(2-methoxyphenyl)-2-oxospiro[1H-indole-3,1'-cyclopropane]-5-carboxylic acid?
The canonical SMILES for (2'S,3S)-2'-(2-methoxyphenyl)-2-oxospiro[1H-indole-3,1'-cyclopropane]-5-carboxylic acid is COc1ccccc1[C@@H]1C[C@]12C(=O)Nc1ccc(C(=O)O)cc12.
What is the InChIKey of (2'S,3S)-2'-(2-methoxyphenyl)-2-oxospiro[1H-indole-3,1'-cyclopropane]-5-carboxylic acid?
The InChIKey is MLCIKMGNIIQANI-SCLBCKFNSA-N. The full InChI is InChI=1S/C18H15NO4/c1-23-15-5-3-2-4-11(15)13-9-18(13)12-8-10(16(20)21)6-7-14(12)19-17(18)22/h2-8,13H,9H2,1H3,(H,19,22)(H,20,21)/t13-,18+/m0/s1.
What are the key properties of (2'S,3S)-2'-(2-methoxyphenyl)-2-oxospiro[1H-indole-3,1'-cyclopropane]-5-carboxylic acid?
(2'S,3S)-2'-(2-methoxyphenyl)-2-oxospiro[1H-indole-3,1'-cyclopropane]-5-carboxylic acid has a molecular weight of 309.32 g/mol, XLogP of 2.77, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2'S,3S)-2'-(2-methoxyphenyl)-2-oxospiro[1H-indole-3,1'-cyclopropane]-5-carboxylic acid is sourced from PubChem (CID 99979116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).