(2'S,3R)-2'-(4-methylphenyl)-2-oxospiro[1H-indole-3,1'-cyclopropane]-5-carboxylic acid

C18H15NO3 — CID 99979195

IUPAC(2'S,3R)-2'-(4-methylphenyl)-2-oxospiro[1H-indole-3,1'-cyclopropane]-5-carboxylic acid
SMILESCc1ccc([C@@H]2C[C@@]23C(=O)Nc2ccc(C(=O)O)cc23)cc1
InChIInChI=1S/C18H15NO3/c1-10-2-4-11(5-3-10)14-9-18(14)13-8-12(16(20)21)6-7-15(13)19-17(18)22/h2-8,14H,9H2,1H3,(H,19,22)(H,20,21)/t14-,18-/m0/s1
InChIKeyUTZMVLOFPLAMAF-KSSFIOAISA-N
MW293.32 g/mol
LogP3.07
Rot. Bonds2

About (2'S,3R)-2'-(4-methylphenyl)-2-oxospiro[1H-indole-3,1'-cyclopropane]-5-carboxylic acid

(2'S,3R)-2'-(4-methylphenyl)-2-oxospiro[1H-indole-3,1'-cyclopropane]-5-carboxylic acid (PubChem CID 99979195) has the molecular formula C18H15NO3 and a molecular weight of 293.32 g/mol. Its IUPAC name is (2'S,3R)-2'-(4-methylphenyl)-2-oxospiro[1H-indole-3,1'-cyclopropane]-5-carboxylic acid.

Molecular Properties

Compound Name(2'S,3R)-2'-(4-methylphenyl)-2-oxospiro[1H-indole-3,1'-cyclopropane]-5-carboxylic acid
PubChem CID99979195
Molecular FormulaC18H15NO3
Molecular Weight293.32 g/mol
Exact Mass293.11
IUPAC Name(2'S,3R)-2'-(4-methylphenyl)-2-oxospiro[1H-indole-3,1'-cyclopropane]-5-carboxylic acid
SMILESCc1ccc([C@@H]2C[C@@]23C(=O)Nc2ccc(C(=O)O)cc23)cc1
InChIInChI=1S/C18H15NO3/c1-10-2-4-11(5-3-10)14-9-18(14)13-8-12(16(20)21)6-7-15(13)19-17(18)22/h2-8,14H,9H2,1H3,(H,19,22)(H,20,21)/t14-,18-/m0/s1
InChIKeyUTZMVLOFPLAMAF-KSSFIOAISA-N
XLogP3.07
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.32
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2'S,3R)-2'-(4-methylphenyl)-2-oxospiro[1H-indole-3,1'-cyclopropane]-5-carboxylic acid?
The IUPAC name of (2'S,3R)-2'-(4-methylphenyl)-2-oxospiro[1H-indole-3,1'-cyclopropane]-5-carboxylic acid (CID 99979195) is (2'S,3R)-2'-(4-methylphenyl)-2-oxospiro[1H-indole-3,1'-cyclopropane]-5-carboxylic acid.
What is the SMILES notation for (2'S,3R)-2'-(4-methylphenyl)-2-oxospiro[1H-indole-3,1'-cyclopropane]-5-carboxylic acid?
The canonical SMILES for (2'S,3R)-2'-(4-methylphenyl)-2-oxospiro[1H-indole-3,1'-cyclopropane]-5-carboxylic acid is Cc1ccc([C@@H]2C[C@@]23C(=O)Nc2ccc(C(=O)O)cc23)cc1.
What is the InChIKey of (2'S,3R)-2'-(4-methylphenyl)-2-oxospiro[1H-indole-3,1'-cyclopropane]-5-carboxylic acid?
The InChIKey is UTZMVLOFPLAMAF-KSSFIOAISA-N. The full InChI is InChI=1S/C18H15NO3/c1-10-2-4-11(5-3-10)14-9-18(14)13-8-12(16(20)21)6-7-15(13)19-17(18)22/h2-8,14H,9H2,1H3,(H,19,22)(H,20,21)/t14-,18-/m0/s1.
What are the key properties of (2'S,3R)-2'-(4-methylphenyl)-2-oxospiro[1H-indole-3,1'-cyclopropane]-5-carboxylic acid?
(2'S,3R)-2'-(4-methylphenyl)-2-oxospiro[1H-indole-3,1'-cyclopropane]-5-carboxylic acid has a molecular weight of 293.32 g/mol, XLogP of 3.07, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2'S,3R)-2'-(4-methylphenyl)-2-oxospiro[1H-indole-3,1'-cyclopropane]-5-carboxylic acid is sourced from PubChem (CID 99979195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).