(3R,3'R)-1-benzyl-3'-diethoxyphosphoryl-5-propan-2-ylspiro[indole-3,2'-oxirane]-2-one

C23H28NO5P — CID 102484514

IUPAC(3R,3'R)-1-benzyl-3'-diethoxyphosphoryl-5-propan-2-ylspiro[indole-3,2'-oxirane]-2-one
SMILESCCOP(=O)(OCC)[C@H]1O[C@]12C(=O)N(Cc1ccccc1)c1ccc(C(C)C)cc12
InChIInChI=1S/C23H28NO5P/c1-5-27-30(26,28-6-2)22-23(29-22)19-14-18(16(3)4)12-13-20(19)24(21(23)25)15-17-10-8-7-9-11-17/h7-14,16,22H,5-6,15H2,1-4H3/t22-,23-/m1/s1
InChIKeyBBTNJWGENGYQCY-DHIUTWEWSA-N
MW429.45 g/mol
LogP5.17
Rot. Bonds8

About (3R,3'R)-1-benzyl-3'-diethoxyphosphoryl-5-propan-2-ylspiro[indole-3,2'-oxirane]-2-one

(3R,3'R)-1-benzyl-3'-diethoxyphosphoryl-5-propan-2-ylspiro[indole-3,2'-oxirane]-2-one (PubChem CID 102484514) has the molecular formula C23H28NO5P and a molecular weight of 429.45 g/mol. Its IUPAC name is (3R,3'R)-1-benzyl-3'-diethoxyphosphoryl-5-propan-2-ylspiro[indole-3,2'-oxirane]-2-one.

Molecular Properties

Compound Name(3R,3'R)-1-benzyl-3'-diethoxyphosphoryl-5-propan-2-ylspiro[indole-3,2'-oxirane]-2-one
PubChem CID102484514
Molecular FormulaC23H28NO5P
Molecular Weight429.45 g/mol
Exact Mass429.17
IUPAC Name(3R,3'R)-1-benzyl-3'-diethoxyphosphoryl-5-propan-2-ylspiro[indole-3,2'-oxirane]-2-one
SMILESCCOP(=O)(OCC)[C@H]1O[C@]12C(=O)N(Cc1ccccc1)c1ccc(C(C)C)cc12
InChIInChI=1S/C23H28NO5P/c1-5-27-30(26,28-6-2)22-23(29-22)19-14-18(16(3)4)12-13-20(19)24(21(23)25)15-17-10-8-7-9-11-17/h7-14,16,22H,5-6,15H2,1-4H3/t22-,23-/m1/s1
InChIKeyBBTNJWGENGYQCY-DHIUTWEWSA-N
XLogP5.17
TPSA68.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.45
LogP ≤ 55.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

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CID 101371767
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CID 71770271
1-benzyl-5-bromo-3-hydroxy-3-[2-oxo-2-(4-propan-2-ylphenyl)ethyl]indol-2-one
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(2S)-N-[(3S,3'S,4'R,5'S)-1-benzyl-4'-[hydroxy(dimethyl)silyl]-5'-(2-hydroxyethyl)-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-5-yl]-2-hydroxypropanamide
CID 23844401
(3R,4'R)-1-benzyl-4'-methylspiro[indole-3,5'-oxolane]-2,2'-dione
CID 132554346
1-benzyl-6-propan-2-yl-1'-(trifluoromethylsulfonyl)spiro[indole-3,4'-pyridine]-2-one
CID 102473528
2-benzyl-5-diethoxyphosphoryl-3-phenyl-1,2-oxazolidine
CID 15180764
1-benzyl-3-[1-(4-chlorophenyl)-1-oxopropan-2-yl]-3-hydroxyindol-2-one
CID 2976468
(3R)-1-benzyl-3-hydroxy-3-[(2S)-octan-2-yl]indol-2-one
CID 134947968
(3S)-1-benzyl-3-hydroxy-3-[(2R)-2-hydroxypropyl]indol-2-one
CID 9177438
(3S)-1-[(4-chlorophenyl)methyl]-3-hydroxy-3-[2-oxo-2-(4-propan-2-ylphenyl)ethyl]indol-2-one
CID 1216198
N-benzyl-2-[(2'R,3S,4'R)-1-benzyl-5-iodo-4'-methyl-2-oxospiro[indole-3,5'-oxolane]-2'-yl]-N-(2-hydroxyethyl)acetamide
CID 23930431

Frequently Asked Questions

What is the IUPAC name of (3R,3'R)-1-benzyl-3'-diethoxyphosphoryl-5-propan-2-ylspiro[indole-3,2'-oxirane]-2-one?
The IUPAC name of (3R,3'R)-1-benzyl-3'-diethoxyphosphoryl-5-propan-2-ylspiro[indole-3,2'-oxirane]-2-one (CID 102484514) is (3R,3'R)-1-benzyl-3'-diethoxyphosphoryl-5-propan-2-ylspiro[indole-3,2'-oxirane]-2-one.
What is the SMILES notation for (3R,3'R)-1-benzyl-3'-diethoxyphosphoryl-5-propan-2-ylspiro[indole-3,2'-oxirane]-2-one?
The canonical SMILES for (3R,3'R)-1-benzyl-3'-diethoxyphosphoryl-5-propan-2-ylspiro[indole-3,2'-oxirane]-2-one is CCOP(=O)(OCC)[C@H]1O[C@]12C(=O)N(Cc1ccccc1)c1ccc(C(C)C)cc12.
What is the InChIKey of (3R,3'R)-1-benzyl-3'-diethoxyphosphoryl-5-propan-2-ylspiro[indole-3,2'-oxirane]-2-one?
The InChIKey is BBTNJWGENGYQCY-DHIUTWEWSA-N. The full InChI is InChI=1S/C23H28NO5P/c1-5-27-30(26,28-6-2)22-23(29-22)19-14-18(16(3)4)12-13-20(19)24(21(23)25)15-17-10-8-7-9-11-17/h7-14,16,22H,5-6,15H2,1-4H3/t22-,23-/m1/s1.
What are the key properties of (3R,3'R)-1-benzyl-3'-diethoxyphosphoryl-5-propan-2-ylspiro[indole-3,2'-oxirane]-2-one?
(3R,3'R)-1-benzyl-3'-diethoxyphosphoryl-5-propan-2-ylspiro[indole-3,2'-oxirane]-2-one has a molecular weight of 429.45 g/mol, XLogP of 5.17, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,3'R)-1-benzyl-3'-diethoxyphosphoryl-5-propan-2-ylspiro[indole-3,2'-oxirane]-2-one is sourced from PubChem (CID 102484514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).