(3'R,3'aR)-1'-benzyl-3'-(2-hydroxyethyl)-3'a-methylspiro[1,3-dioxolane-2,5'-4,6-dihydro-3H-indole]-2'-one

C20H25NO4 — CID 102472919

IUPAC(3'R,3'aR)-1'-benzyl-3'-(2-hydroxyethyl)-3'a-methylspiro[1,3-dioxolane-2,5'-4,6-dihydro-3H-indole]-2'-one
SMILESC[C@]12CC3(CC=C1N(Cc1ccccc1)C(=O)[C@@H]2CCO)OCCO3
InChIInChI=1S/C20H25NO4/c1-19-14-20(24-11-12-25-20)9-7-17(19)21(18(23)16(19)8-10-22)13-15-5-3-2-4-6-15/h2-7,16,22H,8-14H2,1H3/t16-,19+/m0/s1
InChIKeyYGBKTSSIAQYPHM-QFBILLFUSA-N
MW343.42 g/mol
LogP2.45
Rot. Bonds4

About (3'R,3'aR)-1'-benzyl-3'-(2-hydroxyethyl)-3'a-methylspiro[1,3-dioxolane-2,5'-4,6-dihydro-3H-indole]-2'-one

(3'R,3'aR)-1'-benzyl-3'-(2-hydroxyethyl)-3'a-methylspiro[1,3-dioxolane-2,5'-4,6-dihydro-3H-indole]-2'-one (PubChem CID 102472919) has the molecular formula C20H25NO4 and a molecular weight of 343.42 g/mol. Its IUPAC name is (3'R,3'aR)-1'-benzyl-3'-(2-hydroxyethyl)-3'a-methylspiro[1,3-dioxolane-2,5'-4,6-dihydro-3H-indole]-2'-one.

Molecular Properties

Compound Name(3'R,3'aR)-1'-benzyl-3'-(2-hydroxyethyl)-3'a-methylspiro[1,3-dioxolane-2,5'-4,6-dihydro-3H-indole]-2'-one
PubChem CID102472919
Molecular FormulaC20H25NO4
Molecular Weight343.42 g/mol
Exact Mass343.18
IUPAC Name(3'R,3'aR)-1'-benzyl-3'-(2-hydroxyethyl)-3'a-methylspiro[1,3-dioxolane-2,5'-4,6-dihydro-3H-indole]-2'-one
SMILESC[C@]12CC3(CC=C1N(Cc1ccccc1)C(=O)[C@@H]2CCO)OCCO3
InChIInChI=1S/C20H25NO4/c1-19-14-20(24-11-12-25-20)9-7-17(19)21(18(23)16(19)8-10-22)13-15-5-3-2-4-6-15/h2-7,16,22H,8-14H2,1H3/t16-,19+/m0/s1
InChIKeyYGBKTSSIAQYPHM-QFBILLFUSA-N
XLogP2.45
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.42
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3'R,3'aR)-1'-benzyl-3'-(2-hydroxyethyl)-3'a-methylspiro[1,3-dioxolane-2,5'-4,6-dihydro-3H-indole]-2'-one?
The IUPAC name of (3'R,3'aR)-1'-benzyl-3'-(2-hydroxyethyl)-3'a-methylspiro[1,3-dioxolane-2,5'-4,6-dihydro-3H-indole]-2'-one (CID 102472919) is (3'R,3'aR)-1'-benzyl-3'-(2-hydroxyethyl)-3'a-methylspiro[1,3-dioxolane-2,5'-4,6-dihydro-3H-indole]-2'-one.
What is the SMILES notation for (3'R,3'aR)-1'-benzyl-3'-(2-hydroxyethyl)-3'a-methylspiro[1,3-dioxolane-2,5'-4,6-dihydro-3H-indole]-2'-one?
The canonical SMILES for (3'R,3'aR)-1'-benzyl-3'-(2-hydroxyethyl)-3'a-methylspiro[1,3-dioxolane-2,5'-4,6-dihydro-3H-indole]-2'-one is C[C@]12CC3(CC=C1N(Cc1ccccc1)C(=O)[C@@H]2CCO)OCCO3.
What is the InChIKey of (3'R,3'aR)-1'-benzyl-3'-(2-hydroxyethyl)-3'a-methylspiro[1,3-dioxolane-2,5'-4,6-dihydro-3H-indole]-2'-one?
The InChIKey is YGBKTSSIAQYPHM-QFBILLFUSA-N. The full InChI is InChI=1S/C20H25NO4/c1-19-14-20(24-11-12-25-20)9-7-17(19)21(18(23)16(19)8-10-22)13-15-5-3-2-4-6-15/h2-7,16,22H,8-14H2,1H3/t16-,19+/m0/s1.
What are the key properties of (3'R,3'aR)-1'-benzyl-3'-(2-hydroxyethyl)-3'a-methylspiro[1,3-dioxolane-2,5'-4,6-dihydro-3H-indole]-2'-one?
(3'R,3'aR)-1'-benzyl-3'-(2-hydroxyethyl)-3'a-methylspiro[1,3-dioxolane-2,5'-4,6-dihydro-3H-indole]-2'-one has a molecular weight of 343.42 g/mol, XLogP of 2.45, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3'R,3'aR)-1'-benzyl-3'-(2-hydroxyethyl)-3'a-methylspiro[1,3-dioxolane-2,5'-4,6-dihydro-3H-indole]-2'-one is sourced from PubChem (CID 102472919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).