(3S,4'R)-7-chloro-3'-(4-nitrophenyl)-4'-phenylspiro[1H-indole-3,5'-4H-1,2-oxazole]-2-one

C22H14ClN3O4 — CID 73054744

IUPAC(3S,4'R)-7-chloro-3'-(4-nitrophenyl)-4'-phenylspiro[1H-indole-3,5'-4H-1,2-oxazole]-2-one
SMILESO=C1Nc2c(Cl)cccc2[C@]12ON=C(c1ccc([N+](=O)[O-])cc1)[C@H]2c1ccccc1
InChIInChI=1S/C22H14ClN3O4/c23-17-8-4-7-16-20(17)24-21(27)22(16)18(13-5-2-1-3-6-13)19(25-30-22)14-9-11-15(12-10-14)26(28)29/h1-12,18H,(H,24,27)/t18-,22-/m1/s1
InChIKeyIFASJWGRLHHJIO-XMSQKQJNSA-N
MW419.82 g/mol
LogP4.61
Rot. Bonds3

About (3S,4'R)-7-chloro-3'-(4-nitrophenyl)-4'-phenylspiro[1H-indole-3,5'-4H-1,2-oxazole]-2-one

(3S,4'R)-7-chloro-3'-(4-nitrophenyl)-4'-phenylspiro[1H-indole-3,5'-4H-1,2-oxazole]-2-one (PubChem CID 73054744) has the molecular formula C22H14ClN3O4 and a molecular weight of 419.82 g/mol. Its IUPAC name is (3S,4'R)-7-chloro-3'-(4-nitrophenyl)-4'-phenylspiro[1H-indole-3,5'-4H-1,2-oxazole]-2-one.

Molecular Properties

Compound Name(3S,4'R)-7-chloro-3'-(4-nitrophenyl)-4'-phenylspiro[1H-indole-3,5'-4H-1,2-oxazole]-2-one
PubChem CID73054744
Molecular FormulaC22H14ClN3O4
Molecular Weight419.82 g/mol
Exact Mass419.07
IUPAC Name(3S,4'R)-7-chloro-3'-(4-nitrophenyl)-4'-phenylspiro[1H-indole-3,5'-4H-1,2-oxazole]-2-one
SMILESO=C1Nc2c(Cl)cccc2[C@]12ON=C(c1ccc([N+](=O)[O-])cc1)[C@H]2c1ccccc1
InChIInChI=1S/C22H14ClN3O4/c23-17-8-4-7-16-20(17)24-21(27)22(16)18(13-5-2-1-3-6-13)19(25-30-22)14-9-11-15(12-10-14)26(28)29/h1-12,18H,(H,24,27)/t18-,22-/m1/s1
InChIKeyIFASJWGRLHHJIO-XMSQKQJNSA-N
XLogP4.61
TPSA93.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.82
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S,4'R)-7-chloro-3'-(4-nitrophenyl)-4'-phenylspiro[1H-indole-3,5'-4H-1,2-oxazole]-2-one?
The IUPAC name of (3S,4'R)-7-chloro-3'-(4-nitrophenyl)-4'-phenylspiro[1H-indole-3,5'-4H-1,2-oxazole]-2-one (CID 73054744) is (3S,4'R)-7-chloro-3'-(4-nitrophenyl)-4'-phenylspiro[1H-indole-3,5'-4H-1,2-oxazole]-2-one.
What is the SMILES notation for (3S,4'R)-7-chloro-3'-(4-nitrophenyl)-4'-phenylspiro[1H-indole-3,5'-4H-1,2-oxazole]-2-one?
The canonical SMILES for (3S,4'R)-7-chloro-3'-(4-nitrophenyl)-4'-phenylspiro[1H-indole-3,5'-4H-1,2-oxazole]-2-one is O=C1Nc2c(Cl)cccc2[C@]12ON=C(c1ccc([N+](=O)[O-])cc1)[C@H]2c1ccccc1.
What is the InChIKey of (3S,4'R)-7-chloro-3'-(4-nitrophenyl)-4'-phenylspiro[1H-indole-3,5'-4H-1,2-oxazole]-2-one?
The InChIKey is IFASJWGRLHHJIO-XMSQKQJNSA-N. The full InChI is InChI=1S/C22H14ClN3O4/c23-17-8-4-7-16-20(17)24-21(27)22(16)18(13-5-2-1-3-6-13)19(25-30-22)14-9-11-15(12-10-14)26(28)29/h1-12,18H,(H,24,27)/t18-,22-/m1/s1.
What are the key properties of (3S,4'R)-7-chloro-3'-(4-nitrophenyl)-4'-phenylspiro[1H-indole-3,5'-4H-1,2-oxazole]-2-one?
(3S,4'R)-7-chloro-3'-(4-nitrophenyl)-4'-phenylspiro[1H-indole-3,5'-4H-1,2-oxazole]-2-one has a molecular weight of 419.82 g/mol, XLogP of 4.61, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4'R)-7-chloro-3'-(4-nitrophenyl)-4'-phenylspiro[1H-indole-3,5'-4H-1,2-oxazole]-2-one is sourced from PubChem (CID 73054744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).