2-[2-methoxy-4-[(3R,4'S)-4'-(4-methylbenzoyl)-2-oxospiro[1H-indole-3,5'-4H-1,2-oxazole]-3'-yl]phenoxy]acetonitrile

C27H21N3O5 — CID 155901768

IUPAC2-[2-methoxy-4-[(3R,4'S)-4'-(4-methylbenzoyl)-2-oxospiro[1H-indole-3,5'-4H-1,2-oxazole]-3'-yl]phenoxy]acetonitrile
SMILESCOc1cc(C2=NO[C@]3(C(=O)Nc4ccccc43)[C@H]2C(=O)c2ccc(C)cc2)ccc1OCC#N
InChIInChI=1S/C27H21N3O5/c1-16-7-9-17(10-8-16)25(31)23-24(18-11-12-21(34-14-13-28)22(15-18)33-2)30-35-27(23)19-5-3-4-6-20(19)29-26(27)32/h3-12,15,23H,14H2,1-2H3,(H,29,32)/t23-,27+/m1/s1
InChIKeyXJNYPNDHSMETAM-KCWPFWIISA-N
MW467.48 g/mol
LogP3.99
Rot. Bonds6

About 2-[2-methoxy-4-[(3R,4'S)-4'-(4-methylbenzoyl)-2-oxospiro[1H-indole-3,5'-4H-1,2-oxazole]-3'-yl]phenoxy]acetonitrile

2-[2-methoxy-4-[(3R,4'S)-4'-(4-methylbenzoyl)-2-oxospiro[1H-indole-3,5'-4H-1,2-oxazole]-3'-yl]phenoxy]acetonitrile (PubChem CID 155901768) has the molecular formula C27H21N3O5 and a molecular weight of 467.48 g/mol. Its IUPAC name is 2-[2-methoxy-4-[(3R,4'S)-4'-(4-methylbenzoyl)-2-oxospiro[1H-indole-3,5'-4H-1,2-oxazole]-3'-yl]phenoxy]acetonitrile.

Molecular Properties

Compound Name2-[2-methoxy-4-[(3R,4'S)-4'-(4-methylbenzoyl)-2-oxospiro[1H-indole-3,5'-4H-1,2-oxazole]-3'-yl]phenoxy]acetonitrile
PubChem CID155901768
Molecular FormulaC27H21N3O5
Molecular Weight467.48 g/mol
Exact Mass467.15
IUPAC Name2-[2-methoxy-4-[(3R,4'S)-4'-(4-methylbenzoyl)-2-oxospiro[1H-indole-3,5'-4H-1,2-oxazole]-3'-yl]phenoxy]acetonitrile
SMILESCOc1cc(C2=NO[C@]3(C(=O)Nc4ccccc43)[C@H]2C(=O)c2ccc(C)cc2)ccc1OCC#N
InChIInChI=1S/C27H21N3O5/c1-16-7-9-17(10-8-16)25(31)23-24(18-11-12-21(34-14-13-28)22(15-18)33-2)30-35-27(23)19-5-3-4-6-20(19)29-26(27)32/h3-12,15,23H,14H2,1-2H3,(H,29,32)/t23-,27+/m1/s1
InChIKeyXJNYPNDHSMETAM-KCWPFWIISA-N
XLogP3.99
TPSA110.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.48
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[2-methoxy-4-[(3R,4'S)-4'-(4-methylbenzoyl)-2-oxospiro[1H-indole-3,5'-4H-1,2-oxazole]-3'-yl]phenoxy]acetonitrile?
The IUPAC name of 2-[2-methoxy-4-[(3R,4'S)-4'-(4-methylbenzoyl)-2-oxospiro[1H-indole-3,5'-4H-1,2-oxazole]-3'-yl]phenoxy]acetonitrile (CID 155901768) is 2-[2-methoxy-4-[(3R,4'S)-4'-(4-methylbenzoyl)-2-oxospiro[1H-indole-3,5'-4H-1,2-oxazole]-3'-yl]phenoxy]acetonitrile.
What is the SMILES notation for 2-[2-methoxy-4-[(3R,4'S)-4'-(4-methylbenzoyl)-2-oxospiro[1H-indole-3,5'-4H-1,2-oxazole]-3'-yl]phenoxy]acetonitrile?
The canonical SMILES for 2-[2-methoxy-4-[(3R,4'S)-4'-(4-methylbenzoyl)-2-oxospiro[1H-indole-3,5'-4H-1,2-oxazole]-3'-yl]phenoxy]acetonitrile is COc1cc(C2=NO[C@]3(C(=O)Nc4ccccc43)[C@H]2C(=O)c2ccc(C)cc2)ccc1OCC#N.
What is the InChIKey of 2-[2-methoxy-4-[(3R,4'S)-4'-(4-methylbenzoyl)-2-oxospiro[1H-indole-3,5'-4H-1,2-oxazole]-3'-yl]phenoxy]acetonitrile?
The InChIKey is XJNYPNDHSMETAM-KCWPFWIISA-N. The full InChI is InChI=1S/C27H21N3O5/c1-16-7-9-17(10-8-16)25(31)23-24(18-11-12-21(34-14-13-28)22(15-18)33-2)30-35-27(23)19-5-3-4-6-20(19)29-26(27)32/h3-12,15,23H,14H2,1-2H3,(H,29,32)/t23-,27+/m1/s1.
What are the key properties of 2-[2-methoxy-4-[(3R,4'S)-4'-(4-methylbenzoyl)-2-oxospiro[1H-indole-3,5'-4H-1,2-oxazole]-3'-yl]phenoxy]acetonitrile?
2-[2-methoxy-4-[(3R,4'S)-4'-(4-methylbenzoyl)-2-oxospiro[1H-indole-3,5'-4H-1,2-oxazole]-3'-yl]phenoxy]acetonitrile has a molecular weight of 467.48 g/mol, XLogP of 3.99, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-methoxy-4-[(3R,4'S)-4'-(4-methylbenzoyl)-2-oxospiro[1H-indole-3,5'-4H-1,2-oxazole]-3'-yl]phenoxy]acetonitrile is sourced from PubChem (CID 155901768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).