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

C18H12N2O3 — CID 58305417

IUPAC(2'S,3R)-2'-(4-isocyanophenyl)-2-oxospiro[1H-indole-3,1'-cyclopropane]-5-carboxylic acid
SMILES[C-]#[N+]c1ccc([C@@H]2C[C@@]23C(=O)Nc2ccc(C(=O)O)cc23)cc1
InChIInChI=1S/C18H12N2O3/c1-19-12-5-2-10(3-6-12)14-9-18(14)13-8-11(16(21)22)4-7-15(13)20-17(18)23/h2-8,14H,9H2,(H,20,23)(H,21,22)/t14-,18-/m0/s1
InChIKeyJHXRPBZVMIHCLW-KSSFIOAISA-N
MW304.31 g/mol
LogP3.31
Rot. Bonds2

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

(2'S,3R)-2'-(4-isocyanophenyl)-2-oxospiro[1H-indole-3,1'-cyclopropane]-5-carboxylic acid (PubChem CID 58305417) has the molecular formula C18H12N2O3 and a molecular weight of 304.31 g/mol. Its IUPAC name is (2'S,3R)-2'-(4-isocyanophenyl)-2-oxospiro[1H-indole-3,1'-cyclopropane]-5-carboxylic acid.

Molecular Properties

Compound Name(2'S,3R)-2'-(4-isocyanophenyl)-2-oxospiro[1H-indole-3,1'-cyclopropane]-5-carboxylic acid
PubChem CID58305417
Molecular FormulaC18H12N2O3
Molecular Weight304.31 g/mol
Exact Mass304.08
IUPAC Name(2'S,3R)-2'-(4-isocyanophenyl)-2-oxospiro[1H-indole-3,1'-cyclopropane]-5-carboxylic acid
SMILES[C-]#[N+]c1ccc([C@@H]2C[C@@]23C(=O)Nc2ccc(C(=O)O)cc23)cc1
InChIInChI=1S/C18H12N2O3/c1-19-12-5-2-10(3-6-12)14-9-18(14)13-8-11(16(21)22)4-7-15(13)20-17(18)23/h2-8,14H,9H2,(H,20,23)(H,21,22)/t14-,18-/m0/s1
InChIKeyJHXRPBZVMIHCLW-KSSFIOAISA-N
XLogP3.31
TPSA70.76 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.31
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2'S,3R)-2'-(4-isocyanophenyl)-2-oxospiro[1H-indole-3,1'-cyclopropane]-5-carboxylic acid?
The IUPAC name of (2'S,3R)-2'-(4-isocyanophenyl)-2-oxospiro[1H-indole-3,1'-cyclopropane]-5-carboxylic acid (CID 58305417) is (2'S,3R)-2'-(4-isocyanophenyl)-2-oxospiro[1H-indole-3,1'-cyclopropane]-5-carboxylic acid.
What is the SMILES notation for (2'S,3R)-2'-(4-isocyanophenyl)-2-oxospiro[1H-indole-3,1'-cyclopropane]-5-carboxylic acid?
The canonical SMILES for (2'S,3R)-2'-(4-isocyanophenyl)-2-oxospiro[1H-indole-3,1'-cyclopropane]-5-carboxylic acid is [C-]#[N+]c1ccc([C@@H]2C[C@@]23C(=O)Nc2ccc(C(=O)O)cc23)cc1.
What is the InChIKey of (2'S,3R)-2'-(4-isocyanophenyl)-2-oxospiro[1H-indole-3,1'-cyclopropane]-5-carboxylic acid?
The InChIKey is JHXRPBZVMIHCLW-KSSFIOAISA-N. The full InChI is InChI=1S/C18H12N2O3/c1-19-12-5-2-10(3-6-12)14-9-18(14)13-8-11(16(21)22)4-7-15(13)20-17(18)23/h2-8,14H,9H2,(H,20,23)(H,21,22)/t14-,18-/m0/s1.
What are the key properties of (2'S,3R)-2'-(4-isocyanophenyl)-2-oxospiro[1H-indole-3,1'-cyclopropane]-5-carboxylic acid?
(2'S,3R)-2'-(4-isocyanophenyl)-2-oxospiro[1H-indole-3,1'-cyclopropane]-5-carboxylic acid has a molecular weight of 304.31 g/mol, XLogP of 3.31, 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-isocyanophenyl)-2-oxospiro[1H-indole-3,1'-cyclopropane]-5-carboxylic acid is sourced from PubChem (CID 58305417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).