(3S,4'S)-3'-(2,5-dimethoxyphenyl)-4'-(furan-2-carbonyl)spiro[1H-indole-3,5'-4H-1,2-oxazole]-2-one

C23H18N2O6 — CID 40944335

IUPAC(3S,4'S)-3'-(2,5-dimethoxyphenyl)-4'-(furan-2-carbonyl)spiro[1H-indole-3,5'-4H-1,2-oxazole]-2-one
SMILESCOc1ccc(OC)c(C2=NO[C@@]3(C(=O)Nc4ccccc43)[C@H]2C(=O)c2ccco2)c1
InChIInChI=1S/C23H18N2O6/c1-28-13-9-10-17(29-2)14(12-13)20-19(21(26)18-8-5-11-30-18)23(31-25-20)15-6-3-4-7-16(15)24-22(23)27/h3-12,19H,1-2H3,(H,24,27)/t19-,23-/m1/s1
InChIKeyTWQSYBDEUGQNEV-AUSIDOKSSA-N
MW418.41 g/mol
LogP3.38
Rot. Bonds5

About (3S,4'S)-3'-(2,5-dimethoxyphenyl)-4'-(furan-2-carbonyl)spiro[1H-indole-3,5'-4H-1,2-oxazole]-2-one

(3S,4'S)-3'-(2,5-dimethoxyphenyl)-4'-(furan-2-carbonyl)spiro[1H-indole-3,5'-4H-1,2-oxazole]-2-one (PubChem CID 40944335) has the molecular formula C23H18N2O6 and a molecular weight of 418.41 g/mol. Its IUPAC name is (3S,4'S)-3'-(2,5-dimethoxyphenyl)-4'-(furan-2-carbonyl)spiro[1H-indole-3,5'-4H-1,2-oxazole]-2-one.

Molecular Properties

Compound Name(3S,4'S)-3'-(2,5-dimethoxyphenyl)-4'-(furan-2-carbonyl)spiro[1H-indole-3,5'-4H-1,2-oxazole]-2-one
PubChem CID40944335
Molecular FormulaC23H18N2O6
Molecular Weight418.41 g/mol
Exact Mass418.12
IUPAC Name(3S,4'S)-3'-(2,5-dimethoxyphenyl)-4'-(furan-2-carbonyl)spiro[1H-indole-3,5'-4H-1,2-oxazole]-2-one
SMILESCOc1ccc(OC)c(C2=NO[C@@]3(C(=O)Nc4ccccc43)[C@H]2C(=O)c2ccco2)c1
InChIInChI=1S/C23H18N2O6/c1-28-13-9-10-17(29-2)14(12-13)20-19(21(26)18-8-5-11-30-18)23(31-25-20)15-6-3-4-7-16(15)24-22(23)27/h3-12,19H,1-2H3,(H,24,27)/t19-,23-/m1/s1
InChIKeyTWQSYBDEUGQNEV-AUSIDOKSSA-N
XLogP3.38
TPSA99.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.41
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(3R,4'R)-3'-(2,3-dimethoxyphenyl)-4'-(furan-2-carbonyl)spiro[1H-indole-3,5'-4H-1,2-oxazole]-2-one
CID 98376971
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)-3'-(3,4-dimethoxyphenyl)-4'-(4-methoxybenzoyl)spiro[1H-indole-3,5'-4H-1,2-oxazole]-2-one
CID 51553477
4'-(2,4-dimethoxybenzoyl)-3'-(4-fluorophenyl)spiro[1H-indole-3,5'-4H-1,2-oxazole]-2-one
CID 73400936
(3S,4'R)-4'-benzoyl-3'-(4-methoxyphenyl)spiro[1H-indole-3,5'-4H-1,2-oxazole]-2-one
CID 7555041
2-[2-[(3R,4'R)-4'-(4-methoxybenzoyl)-2-oxospiro[1H-indole-3,5'-4H-1,2-oxazole]-3'-yl]phenoxy]acetonitrile
CID 98382940
(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
2-[4-[(3R,4'R)-4'-benzoyl-2-oxospiro[1H-indole-3,5'-4H-1,2-oxazole]-3'-yl]-2-methoxyphenoxy]acetonitrile
CID 40901501
(3S,4'R)-4'-(4-methylbenzoyl)-3'-(4-methylphenyl)spiro[1H-indole-3,5'-4H-1,2-oxazole]-2-one
CID 7709369
(3S,4'R)-4'-(4-methoxyphenyl)-3'-phenylspiro[1H-indole-3,5'-4H-1,2-oxazole]-2-one
CID 12981966
2-[2-[4'-(4-methylbenzoyl)-2-oxospiro[1H-indole-3,5'-4H-1,2-oxazole]-3'-yl]phenoxy]acetonitrile
CID 44667073
2-[4-[(3S,4'S)-2-oxo-4'-(thiophene-2-carbonyl)spiro[1H-indole-3,5'-4H-1,2-oxazole]-3'-yl]phenoxy]acetamide
CID 51460670

Frequently Asked Questions

What is the IUPAC name of (3S,4'S)-3'-(2,5-dimethoxyphenyl)-4'-(furan-2-carbonyl)spiro[1H-indole-3,5'-4H-1,2-oxazole]-2-one?
The IUPAC name of (3S,4'S)-3'-(2,5-dimethoxyphenyl)-4'-(furan-2-carbonyl)spiro[1H-indole-3,5'-4H-1,2-oxazole]-2-one (CID 40944335) is (3S,4'S)-3'-(2,5-dimethoxyphenyl)-4'-(furan-2-carbonyl)spiro[1H-indole-3,5'-4H-1,2-oxazole]-2-one.
What is the SMILES notation for (3S,4'S)-3'-(2,5-dimethoxyphenyl)-4'-(furan-2-carbonyl)spiro[1H-indole-3,5'-4H-1,2-oxazole]-2-one?
The canonical SMILES for (3S,4'S)-3'-(2,5-dimethoxyphenyl)-4'-(furan-2-carbonyl)spiro[1H-indole-3,5'-4H-1,2-oxazole]-2-one is COc1ccc(OC)c(C2=NO[C@@]3(C(=O)Nc4ccccc43)[C@H]2C(=O)c2ccco2)c1.
What is the InChIKey of (3S,4'S)-3'-(2,5-dimethoxyphenyl)-4'-(furan-2-carbonyl)spiro[1H-indole-3,5'-4H-1,2-oxazole]-2-one?
The InChIKey is TWQSYBDEUGQNEV-AUSIDOKSSA-N. The full InChI is InChI=1S/C23H18N2O6/c1-28-13-9-10-17(29-2)14(12-13)20-19(21(26)18-8-5-11-30-18)23(31-25-20)15-6-3-4-7-16(15)24-22(23)27/h3-12,19H,1-2H3,(H,24,27)/t19-,23-/m1/s1.
What are the key properties of (3S,4'S)-3'-(2,5-dimethoxyphenyl)-4'-(furan-2-carbonyl)spiro[1H-indole-3,5'-4H-1,2-oxazole]-2-one?
(3S,4'S)-3'-(2,5-dimethoxyphenyl)-4'-(furan-2-carbonyl)spiro[1H-indole-3,5'-4H-1,2-oxazole]-2-one has a molecular weight of 418.41 g/mol, XLogP of 3.38, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4'S)-3'-(2,5-dimethoxyphenyl)-4'-(furan-2-carbonyl)spiro[1H-indole-3,5'-4H-1,2-oxazole]-2-one is sourced from PubChem (CID 40944335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).