2-[4-[(3R,4'R)-4'-benzoyl-2-oxospiro[1H-indole-3,5'-4H-1,2-oxazole]-3'-yl]-2-methoxyphenoxy]acetonitrile

C26H19N3O5 — CID 40901501

IUPAC2-[4-[(3R,4'R)-4'-benzoyl-2-oxospiro[1H-indole-3,5'-4H-1,2-oxazole]-3'-yl]-2-methoxyphenoxy]acetonitrile
SMILESCOc1cc(C2=NO[C@]3(C(=O)Nc4ccccc43)[C@@H]2C(=O)c2ccccc2)ccc1OCC#N
InChIInChI=1S/C26H19N3O5/c1-32-21-15-17(11-12-20(21)33-14-13-27)23-22(24(30)16-7-3-2-4-8-16)26(34-29-23)18-9-5-6-10-19(18)28-25(26)31/h2-12,15,22H,14H2,1H3,(H,28,31)/t22-,26-/m0/s1
InChIKeyTZDIGRIEKDVVOB-NVQXNPDNSA-N
MW453.45 g/mol
LogP3.68
Rot. Bonds6

About 2-[4-[(3R,4'R)-4'-benzoyl-2-oxospiro[1H-indole-3,5'-4H-1,2-oxazole]-3'-yl]-2-methoxyphenoxy]acetonitrile

2-[4-[(3R,4'R)-4'-benzoyl-2-oxospiro[1H-indole-3,5'-4H-1,2-oxazole]-3'-yl]-2-methoxyphenoxy]acetonitrile (PubChem CID 40901501) has the molecular formula C26H19N3O5 and a molecular weight of 453.45 g/mol. Its IUPAC name is 2-[4-[(3R,4'R)-4'-benzoyl-2-oxospiro[1H-indole-3,5'-4H-1,2-oxazole]-3'-yl]-2-methoxyphenoxy]acetonitrile.

Molecular Properties

Compound Name2-[4-[(3R,4'R)-4'-benzoyl-2-oxospiro[1H-indole-3,5'-4H-1,2-oxazole]-3'-yl]-2-methoxyphenoxy]acetonitrile
PubChem CID40901501
Molecular FormulaC26H19N3O5
Molecular Weight453.45 g/mol
Exact Mass453.13
IUPAC Name2-[4-[(3R,4'R)-4'-benzoyl-2-oxospiro[1H-indole-3,5'-4H-1,2-oxazole]-3'-yl]-2-methoxyphenoxy]acetonitrile
SMILESCOc1cc(C2=NO[C@]3(C(=O)Nc4ccccc43)[C@@H]2C(=O)c2ccccc2)ccc1OCC#N
InChIInChI=1S/C26H19N3O5/c1-32-21-15-17(11-12-20(21)33-14-13-27)23-22(24(30)16-7-3-2-4-8-16)26(34-29-23)18-9-5-6-10-19(18)28-25(26)31/h2-12,15,22H,14H2,1H3,(H,28,31)/t22-,26-/m0/s1
InChIKeyTZDIGRIEKDVVOB-NVQXNPDNSA-N
XLogP3.68
TPSA110.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.45
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(3S,4'R)-3'-(3,4-dimethoxyphenyl)-4'-(4-methoxybenzoyl)spiro[1H-indole-3,5'-4H-1,2-oxazole]-2-one
CID 51553477
2-[2-[(3R,4'R)-4'-(4-methoxybenzoyl)-2-oxospiro[1H-indole-3,5'-4H-1,2-oxazole]-3'-yl]phenoxy]acetonitrile
CID 98382940
2-[2-[4'-(4-methylbenzoyl)-2-oxospiro[1H-indole-3,5'-4H-1,2-oxazole]-3'-yl]phenoxy]acetonitrile
CID 44667073
4'-(furan-2-carbonyl)-3'-(3-methoxy-4-phenylmethoxyphenyl)spiro[1H-indole-3,5'-4H-1,2-oxazole]-2-one
CID 46924740
(3S,4'R)-4'-benzoyl-3'-(4-methoxyphenyl)spiro[1H-indole-3,5'-4H-1,2-oxazole]-2-one
CID 7555041
(3S,4'R)-4'-(4-methylbenzoyl)-3'-(4-methylphenyl)spiro[1H-indole-3,5'-4H-1,2-oxazole]-2-one
CID 7709369
4'-(2,4-dimethoxybenzoyl)-3'-(4-fluorophenyl)spiro[1H-indole-3,5'-4H-1,2-oxazole]-2-one
CID 73400936
(3S,4'S)-3'-(2,3-dimethoxyphenyl)-4'-(4-prop-2-enoxybenzoyl)spiro[1H-indole-3,5'-4H-1,2-oxazole]-2-one
CID 26884587
(3S,4'S)-3'-(2,5-dimethoxyphenyl)-4'-(furan-2-carbonyl)spiro[1H-indole-3,5'-4H-1,2-oxazole]-2-one
CID 40944335
(3R,4'R)-3'-(2,3-dimethoxyphenyl)-4'-(furan-2-carbonyl)spiro[1H-indole-3,5'-4H-1,2-oxazole]-2-one
CID 98376971
(3R,4'S)-4'-(4-methylbenzoyl)-3'-[(E)-2-phenylethenyl]spiro[1H-indole-3,5'-4H-1,2-oxazole]-2-one
CID 7693576
(3S,4'R)-4'-(4-methoxyphenyl)-3'-phenylspiro[1H-indole-3,5'-4H-1,2-oxazole]-2-one
CID 12981966

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(3R,4'R)-4'-benzoyl-2-oxospiro[1H-indole-3,5'-4H-1,2-oxazole]-3'-yl]-2-methoxyphenoxy]acetonitrile?
The IUPAC name of 2-[4-[(3R,4'R)-4'-benzoyl-2-oxospiro[1H-indole-3,5'-4H-1,2-oxazole]-3'-yl]-2-methoxyphenoxy]acetonitrile (CID 40901501) is 2-[4-[(3R,4'R)-4'-benzoyl-2-oxospiro[1H-indole-3,5'-4H-1,2-oxazole]-3'-yl]-2-methoxyphenoxy]acetonitrile.
What is the SMILES notation for 2-[4-[(3R,4'R)-4'-benzoyl-2-oxospiro[1H-indole-3,5'-4H-1,2-oxazole]-3'-yl]-2-methoxyphenoxy]acetonitrile?
The canonical SMILES for 2-[4-[(3R,4'R)-4'-benzoyl-2-oxospiro[1H-indole-3,5'-4H-1,2-oxazole]-3'-yl]-2-methoxyphenoxy]acetonitrile is COc1cc(C2=NO[C@]3(C(=O)Nc4ccccc43)[C@@H]2C(=O)c2ccccc2)ccc1OCC#N.
What is the InChIKey of 2-[4-[(3R,4'R)-4'-benzoyl-2-oxospiro[1H-indole-3,5'-4H-1,2-oxazole]-3'-yl]-2-methoxyphenoxy]acetonitrile?
The InChIKey is TZDIGRIEKDVVOB-NVQXNPDNSA-N. The full InChI is InChI=1S/C26H19N3O5/c1-32-21-15-17(11-12-20(21)33-14-13-27)23-22(24(30)16-7-3-2-4-8-16)26(34-29-23)18-9-5-6-10-19(18)28-25(26)31/h2-12,15,22H,14H2,1H3,(H,28,31)/t22-,26-/m0/s1.
What are the key properties of 2-[4-[(3R,4'R)-4'-benzoyl-2-oxospiro[1H-indole-3,5'-4H-1,2-oxazole]-3'-yl]-2-methoxyphenoxy]acetonitrile?
2-[4-[(3R,4'R)-4'-benzoyl-2-oxospiro[1H-indole-3,5'-4H-1,2-oxazole]-3'-yl]-2-methoxyphenoxy]acetonitrile has a molecular weight of 453.45 g/mol, XLogP of 3.68, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(3R,4'R)-4'-benzoyl-2-oxospiro[1H-indole-3,5'-4H-1,2-oxazole]-3'-yl]-2-methoxyphenoxy]acetonitrile is sourced from PubChem (CID 40901501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).