N-[(3R,3'S,5'S)-5'-(2-hydroxyethyl)-3'-methyl-2-oxo-1-prop-2-enylspiro[indole-3,2'-oxolane]-5-yl]-N-phenylformamide

C24H26N2O4 — CID 23902388

IUPACN-[(3R,3'S,5'S)-5'-(2-hydroxyethyl)-3'-methyl-2-oxo-1-prop-2-enylspiro[indole-3,2'-oxolane]-5-yl]-N-phenylformamide
SMILESC=CCN1C(=O)[C@]2(O[C@H](CCO)C[C@@H]2C)c2cc(N(C=O)c3ccccc3)ccc21
InChIInChI=1S/C24H26N2O4/c1-3-12-25-22-10-9-19(26(16-28)18-7-5-4-6-8-18)15-21(22)24(23(25)29)17(2)14-20(30-24)11-13-27/h3-10,15-17,20,27H,1,11-14H2,2H3/t17-,20+,24+/m0/s1
InChIKeySQYQUXYEINXALY-WPSZSDGUSA-N
MW406.48 g/mol
LogP3.52
Rot. Bonds7

About N-[(3R,3'S,5'S)-5'-(2-hydroxyethyl)-3'-methyl-2-oxo-1-prop-2-enylspiro[indole-3,2'-oxolane]-5-yl]-N-phenylformamide

N-[(3R,3'S,5'S)-5'-(2-hydroxyethyl)-3'-methyl-2-oxo-1-prop-2-enylspiro[indole-3,2'-oxolane]-5-yl]-N-phenylformamide (PubChem CID 23902388) has the molecular formula C24H26N2O4 and a molecular weight of 406.48 g/mol. Its IUPAC name is N-[(3R,3'S,5'S)-5'-(2-hydroxyethyl)-3'-methyl-2-oxo-1-prop-2-enylspiro[indole-3,2'-oxolane]-5-yl]-N-phenylformamide.

Molecular Properties

Compound NameN-[(3R,3'S,5'S)-5'-(2-hydroxyethyl)-3'-methyl-2-oxo-1-prop-2-enylspiro[indole-3,2'-oxolane]-5-yl]-N-phenylformamide
PubChem CID23902388
Molecular FormulaC24H26N2O4
Molecular Weight406.48 g/mol
Exact Mass406.19
IUPAC NameN-[(3R,3'S,5'S)-5'-(2-hydroxyethyl)-3'-methyl-2-oxo-1-prop-2-enylspiro[indole-3,2'-oxolane]-5-yl]-N-phenylformamide
SMILESC=CCN1C(=O)[C@]2(O[C@H](CCO)C[C@@H]2C)c2cc(N(C=O)c3ccccc3)ccc21
InChIInChI=1S/C24H26N2O4/c1-3-12-25-22-10-9-19(26(16-28)18-7-5-4-6-8-18)15-21(22)24(23(25)29)17(2)14-20(30-24)11-13-27/h3-10,15-17,20,27H,1,11-14H2,2H3/t17-,20+,24+/m0/s1
InChIKeySQYQUXYEINXALY-WPSZSDGUSA-N
XLogP3.52
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.48
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

N-[4-[[(3S,3'S,4'R,5'S)-5-(N-formylanilino)-4'-[hydroxy(dimethyl)silyl]-5'-(2-hydroxyethyl)-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-1-yl]methyl]phenyl]-N-phenylformamide
CID 23844403
N-benzyl-N-(2-hydroxyethyl)-2-[(2'S,3R,4'S)-4'-methyl-2-oxo-1-prop-2-enylspiro[indole-3,5'-oxolane]-2'-yl]acetamide
CID 23846572
N-[(3S,3'S,4'R,5'S)-5'-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-2-oxo-1-prop-2-enylspiro[indole-3,2'-oxolane]-5-yl]-N-phenylformamide
CID 23757779
(3R,3'S,5'S)-5'-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-3'-methyl-5-(2-oxopiperidin-1-yl)-1-prop-2-enylspiro[indole-3,2'-oxolane]-2-one
CID 23789122
(3R,3'S,5'S)-5'-[2-[4-[(R)-hydroxy(phenyl)methyl]triazol-1-yl]ethyl]-5-iodo-3'-methyl-1-prop-2-enylspiro[indole-3,2'-oxolane]-2-one
CID 23846617
(3S,3'R,5'R)-5'-[2-[4-[(R)-hydroxy(phenyl)methyl]triazol-1-yl]ethyl]-3'-methyl-5-(2-oxoazetidin-1-yl)-1-prop-2-enylspiro[indole-3,2'-oxolane]-2-one
CID 23902399
N-[(3R,3'R,4'S,5'R)-5'-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-2-oxo-1-prop-2-enylspiro[indole-3,2'-oxolane]-5-yl]-N-phenylformamide
CID 23815684
N-[4-[[(3S,3'S,4'R,5'S)-4'-[hydroxy(dimethyl)silyl]-5'-(2-hydroxyethyl)-5-methoxy-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-1-yl]methyl]phenyl]-N-phenylformamide
CID 23845593
(3R,3'S,5'S)-5'-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-3'-methyl-1-prop-2-enylspiro[indole-3,2'-oxolane]-2-one
CID 23789082
N-[(3S,3'R,5'R)-5'-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-3'-methyl-2-oxo-1-prop-2-enylspiro[indole-3,2'-oxolane]-5-yl]-4-methoxybenzamide
CID 23874549
N-[4-[[(3R,3'R,4'S,5'R)-4'-[hydroxy(dimethyl)silyl]-5'-(2-hydroxyethyl)-3'-methyl-5-nitro-2-oxospiro[indole-3,2'-oxolane]-1-yl]methyl]phenyl]-N-phenylformamide
CID 23873215
(3R,3'S,5'S)-5'-(2-hydroxyethyl)-3'-methyl-1-[[3-(2-oxoazetidin-1-yl)phenyl]methyl]spiro[indole-3,2'-oxolane]-2-one
CID 23986066

Frequently Asked Questions

What is the IUPAC name of N-[(3R,3'S,5'S)-5'-(2-hydroxyethyl)-3'-methyl-2-oxo-1-prop-2-enylspiro[indole-3,2'-oxolane]-5-yl]-N-phenylformamide?
The IUPAC name of N-[(3R,3'S,5'S)-5'-(2-hydroxyethyl)-3'-methyl-2-oxo-1-prop-2-enylspiro[indole-3,2'-oxolane]-5-yl]-N-phenylformamide (CID 23902388) is N-[(3R,3'S,5'S)-5'-(2-hydroxyethyl)-3'-methyl-2-oxo-1-prop-2-enylspiro[indole-3,2'-oxolane]-5-yl]-N-phenylformamide.
What is the SMILES notation for N-[(3R,3'S,5'S)-5'-(2-hydroxyethyl)-3'-methyl-2-oxo-1-prop-2-enylspiro[indole-3,2'-oxolane]-5-yl]-N-phenylformamide?
The canonical SMILES for N-[(3R,3'S,5'S)-5'-(2-hydroxyethyl)-3'-methyl-2-oxo-1-prop-2-enylspiro[indole-3,2'-oxolane]-5-yl]-N-phenylformamide is C=CCN1C(=O)[C@]2(O[C@H](CCO)C[C@@H]2C)c2cc(N(C=O)c3ccccc3)ccc21.
What is the InChIKey of N-[(3R,3'S,5'S)-5'-(2-hydroxyethyl)-3'-methyl-2-oxo-1-prop-2-enylspiro[indole-3,2'-oxolane]-5-yl]-N-phenylformamide?
The InChIKey is SQYQUXYEINXALY-WPSZSDGUSA-N. The full InChI is InChI=1S/C24H26N2O4/c1-3-12-25-22-10-9-19(26(16-28)18-7-5-4-6-8-18)15-21(22)24(23(25)29)17(2)14-20(30-24)11-13-27/h3-10,15-17,20,27H,1,11-14H2,2H3/t17-,20+,24+/m0/s1.
What are the key properties of N-[(3R,3'S,5'S)-5'-(2-hydroxyethyl)-3'-methyl-2-oxo-1-prop-2-enylspiro[indole-3,2'-oxolane]-5-yl]-N-phenylformamide?
N-[(3R,3'S,5'S)-5'-(2-hydroxyethyl)-3'-methyl-2-oxo-1-prop-2-enylspiro[indole-3,2'-oxolane]-5-yl]-N-phenylformamide has a molecular weight of 406.48 g/mol, XLogP of 3.52, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R,3'S,5'S)-5'-(2-hydroxyethyl)-3'-methyl-2-oxo-1-prop-2-enylspiro[indole-3,2'-oxolane]-5-yl]-N-phenylformamide is sourced from PubChem (CID 23902388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).