(3S,3'R,4'R,5'S)-4'-(2-fluoropropan-2-yl)-5'-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-5-iodo-3'-methyl-1-prop-2-enylspiro[indole-3,2'-oxolane]-2-one

C25H32FIN2O4 — CID 23902458

IUPAC(3S,3'R,4'R,5'S)-4'-(2-fluoropropan-2-yl)-5'-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-5-iodo-3'-methyl-1-prop-2-enylspiro[indole-3,2'-oxolane]-2-one
SMILESC=CCN1C(=O)[C@@]2(O[C@@H](CC(=O)N3CCC[C@H]3CO)[C@H](C(C)(C)F)[C@H]2C)c2cc(I)ccc21
InChIInChI=1S/C25H32FIN2O4/c1-5-10-29-19-9-8-16(27)12-18(19)25(23(29)32)15(2)22(24(3,4)26)20(33-25)13-21(31)28-11-6-7-17(28)14-30/h5,8-9,12,15,17,20,22,30H,1,6-7,10-11,13-14H2,2-4H3/t15-,17+,20+,22-,25+/m1/s1
InChIKeyBCBVNRSNKBNMSY-NIFGADLGSA-N
MW570.44 g/mol
LogP3.79
Rot. Bonds6

About (3S,3'R,4'R,5'S)-4'-(2-fluoropropan-2-yl)-5'-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-5-iodo-3'-methyl-1-prop-2-enylspiro[indole-3,2'-oxolane]-2-one

(3S,3'R,4'R,5'S)-4'-(2-fluoropropan-2-yl)-5'-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-5-iodo-3'-methyl-1-prop-2-enylspiro[indole-3,2'-oxolane]-2-one (PubChem CID 23902458) has the molecular formula C25H32FIN2O4 and a molecular weight of 570.44 g/mol. Its IUPAC name is (3S,3'R,4'R,5'S)-4'-(2-fluoropropan-2-yl)-5'-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-5-iodo-3'-methyl-1-prop-2-enylspiro[indole-3,2'-oxolane]-2-one.

Molecular Properties

Compound Name(3S,3'R,4'R,5'S)-4'-(2-fluoropropan-2-yl)-5'-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-5-iodo-3'-methyl-1-prop-2-enylspiro[indole-3,2'-oxolane]-2-one
PubChem CID23902458
Molecular FormulaC25H32FIN2O4
Molecular Weight570.44 g/mol
Exact Mass570.14
IUPAC Name(3S,3'R,4'R,5'S)-4'-(2-fluoropropan-2-yl)-5'-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-5-iodo-3'-methyl-1-prop-2-enylspiro[indole-3,2'-oxolane]-2-one
SMILESC=CCN1C(=O)[C@@]2(O[C@@H](CC(=O)N3CCC[C@H]3CO)[C@H](C(C)(C)F)[C@H]2C)c2cc(I)ccc21
InChIInChI=1S/C25H32FIN2O4/c1-5-10-29-19-9-8-16(27)12-18(19)25(23(29)32)15(2)22(24(3,4)26)20(33-25)13-21(31)28-11-6-7-17(28)14-30/h5,8-9,12,15,17,20,22,30H,1,6-7,10-11,13-14H2,2-4H3/t15-,17+,20+,22-,25+/m1/s1
InChIKeyBCBVNRSNKBNMSY-NIFGADLGSA-N
XLogP3.79
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500570.44
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3R,3'S,4'S,5'R)-4'-(2-fluoropropan-2-yl)-5'-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-3'-methyl-5-(2-oxo-1,3-oxazolidin-3-yl)-1-prop-2-enylspiro[indole-3,2'-oxolane]-2-one
CID 23930531
(3S,3'S,4'R,5'S)-4'-[fluoro(dimethyl)silyl]-5'-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-3'-methyl-1-prop-2-enylspiro[indole-3,2'-oxolane]-2-one
CID 23844377
(3S,3'S,4'R,5'S)-4'-[hydroxy(dimethyl)silyl]-5'-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-3'-methyl-5-(2-oxopiperidin-1-yl)-1-prop-2-enylspiro[indole-3,2'-oxolane]-2-one
CID 23984078
(3R,3'S,4'R,5'R)-5'-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-4'-[2-(4-methoxyphenyl)propan-2-yl]-3'-methyl-5-(3-oxo-1,4-benzoxazin-4-yl)-1-prop-2-enylspiro[indole-3,2'-oxolane]-2-one
CID 23986175
(3R,3'R,4'S,5'R)-4'-[fluoro(dimethyl)silyl]-5'-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-3'-methyl-5-(3-oxo-1,4-benzoxazin-4-yl)-1-prop-2-enylspiro[indole-3,2'-oxolane]-2-one
CID 23757613
(3R)-3-hydroxy-3-[(E,2S)-6-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-6-oxohex-3-en-2-yl]-5-iodo-1-prop-2-enylindol-2-one
CID 23930001
N-[(3S,3'S,4'R,5'S)-4'-[hydroxy(dimethyl)silyl]-5'-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-3'-methyl-2-oxo-1-prop-2-enylspiro[indole-3,2'-oxolane]-5-yl]-4-methoxybenzamide
CID 23815835
(3R,3'S,4'S,5'R)-4'-(2-fluoropropan-2-yl)-5'-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-3'-methyl-1-[[3-(3-oxo-1,4-benzoxazin-4-yl)phenyl]methyl]spiro[indole-3,2'-oxolane]-2-one
CID 23958369
(3S,3'S,4'R,5'S)-4'-[fluoro(dimethyl)silyl]-5'-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-1-[(4-iodophenyl)methyl]-5-methoxy-3'-methylspiro[indole-3,2'-oxolane]-2-one
CID 23985314
(3S,3'R,4'R,5'S)-4'-(2-fluoropropan-2-yl)-5'-(2-hydroxyethyl)-3'-methyl-5-(2-oxopiperidin-1-yl)-1-prop-2-enylspiro[indole-3,2'-oxolane]-2-one
CID 23789113
(3R,3'S,4'S,5'R)-4'-(2-fluoropropan-2-yl)-5'-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-1-[(3-iodophenyl)methyl]-3'-methylspiro[indole-3,2'-oxolane]-2-one
CID 23902538
(3S,3'S,4'R,5'S)-4'-[fluoro(dimethyl)silyl]-5'-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-1-[(3-iodophenyl)methyl]-3'-methyl-5-nitrospiro[indole-3,2'-oxolane]-2-one
CID 23873808

Frequently Asked Questions

What is the IUPAC name of (3S,3'R,4'R,5'S)-4'-(2-fluoropropan-2-yl)-5'-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-5-iodo-3'-methyl-1-prop-2-enylspiro[indole-3,2'-oxolane]-2-one?
The IUPAC name of (3S,3'R,4'R,5'S)-4'-(2-fluoropropan-2-yl)-5'-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-5-iodo-3'-methyl-1-prop-2-enylspiro[indole-3,2'-oxolane]-2-one (CID 23902458) is (3S,3'R,4'R,5'S)-4'-(2-fluoropropan-2-yl)-5'-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-5-iodo-3'-methyl-1-prop-2-enylspiro[indole-3,2'-oxolane]-2-one.
What is the SMILES notation for (3S,3'R,4'R,5'S)-4'-(2-fluoropropan-2-yl)-5'-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-5-iodo-3'-methyl-1-prop-2-enylspiro[indole-3,2'-oxolane]-2-one?
The canonical SMILES for (3S,3'R,4'R,5'S)-4'-(2-fluoropropan-2-yl)-5'-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-5-iodo-3'-methyl-1-prop-2-enylspiro[indole-3,2'-oxolane]-2-one is C=CCN1C(=O)[C@@]2(O[C@@H](CC(=O)N3CCC[C@H]3CO)[C@H](C(C)(C)F)[C@H]2C)c2cc(I)ccc21.
What is the InChIKey of (3S,3'R,4'R,5'S)-4'-(2-fluoropropan-2-yl)-5'-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-5-iodo-3'-methyl-1-prop-2-enylspiro[indole-3,2'-oxolane]-2-one?
The InChIKey is BCBVNRSNKBNMSY-NIFGADLGSA-N. The full InChI is InChI=1S/C25H32FIN2O4/c1-5-10-29-19-9-8-16(27)12-18(19)25(23(29)32)15(2)22(24(3,4)26)20(33-25)13-21(31)28-11-6-7-17(28)14-30/h5,8-9,12,15,17,20,22,30H,1,6-7,10-11,13-14H2,2-4H3/t15-,17+,20+,22-,25+/m1/s1.
What are the key properties of (3S,3'R,4'R,5'S)-4'-(2-fluoropropan-2-yl)-5'-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-5-iodo-3'-methyl-1-prop-2-enylspiro[indole-3,2'-oxolane]-2-one?
(3S,3'R,4'R,5'S)-4'-(2-fluoropropan-2-yl)-5'-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-5-iodo-3'-methyl-1-prop-2-enylspiro[indole-3,2'-oxolane]-2-one has a molecular weight of 570.44 g/mol, XLogP of 3.79, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3'R,4'R,5'S)-4'-(2-fluoropropan-2-yl)-5'-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-5-iodo-3'-methyl-1-prop-2-enylspiro[indole-3,2'-oxolane]-2-one is sourced from PubChem (CID 23902458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).