(5R,6S,7R)-7-(4-methoxyphenyl)-6-(thiophene-2-carbonyl)spiro[1,2,3,6,7,8-hexahydropyrrolizine-5,3'-1H-indole]-2'-one

C26H24N2O3S — CID 50905617

IUPAC(5R,6S,7R)-7-(4-methoxyphenyl)-6-(thiophene-2-carbonyl)spiro[1,2,3,6,7,8-hexahydropyrrolizine-5,3'-1H-indole]-2'-one
SMILESCOc1ccc([C@@H]2C3CCCN3[C@]3(C(=O)Nc4ccccc43)[C@H]2C(=O)c2cccs2)cc1
InChIInChI=1S/C26H24N2O3S/c1-31-17-12-10-16(11-13-17)22-20-8-4-14-28(20)26(23(22)24(29)21-9-5-15-32-21)18-6-2-3-7-19(18)27-25(26)30/h2-3,5-7,9-13,15,20,22-23H,4,8,14H2,1H3,(H,27,30)/t20?,22-,23-,26+/m1/s1
InChIKeyAJTNQWYDVXRPPP-VMGYSJFRSA-N
MW444.56 g/mol
LogP4.66
Rot. Bonds4

About (5R,6S,7R)-7-(4-methoxyphenyl)-6-(thiophene-2-carbonyl)spiro[1,2,3,6,7,8-hexahydropyrrolizine-5,3'-1H-indole]-2'-one

(5R,6S,7R)-7-(4-methoxyphenyl)-6-(thiophene-2-carbonyl)spiro[1,2,3,6,7,8-hexahydropyrrolizine-5,3'-1H-indole]-2'-one (PubChem CID 50905617) has the molecular formula C26H24N2O3S and a molecular weight of 444.56 g/mol. Its IUPAC name is (5R,6S,7R)-7-(4-methoxyphenyl)-6-(thiophene-2-carbonyl)spiro[1,2,3,6,7,8-hexahydropyrrolizine-5,3'-1H-indole]-2'-one.

Molecular Properties

Compound Name(5R,6S,7R)-7-(4-methoxyphenyl)-6-(thiophene-2-carbonyl)spiro[1,2,3,6,7,8-hexahydropyrrolizine-5,3'-1H-indole]-2'-one
PubChem CID50905617
Molecular FormulaC26H24N2O3S
Molecular Weight444.56 g/mol
Exact Mass444.15
IUPAC Name(5R,6S,7R)-7-(4-methoxyphenyl)-6-(thiophene-2-carbonyl)spiro[1,2,3,6,7,8-hexahydropyrrolizine-5,3'-1H-indole]-2'-one
SMILESCOc1ccc([C@@H]2C3CCCN3[C@]3(C(=O)Nc4ccccc43)[C@H]2C(=O)c2cccs2)cc1
InChIInChI=1S/C26H24N2O3S/c1-31-17-12-10-16(11-13-17)22-20-8-4-14-28(20)26(23(22)24(29)21-9-5-15-32-21)18-6-2-3-7-19(18)27-25(26)30/h2-3,5-7,9-13,15,20,22-23H,4,8,14H2,1H3,(H,27,30)/t20?,22-,23-,26+/m1/s1
InChIKeyAJTNQWYDVXRPPP-VMGYSJFRSA-N
XLogP4.66
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.56
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (5R,6S,7R)-7-(4-methoxyphenyl)-6-(thiophene-2-carbonyl)spiro[1,2,3,6,7,8-hexahydropyrrolizine-5,3'-1H-indole]-2'-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5R,6S,7R)-7-(4-methoxyphenyl)-6-(thiophene-2-carbonyl)spiro[1,2,3,6,7,8-hexahydropyrrolizine-5,3'-1H-indole]-2'-one?
The IUPAC name of (5R,6S,7R)-7-(4-methoxyphenyl)-6-(thiophene-2-carbonyl)spiro[1,2,3,6,7,8-hexahydropyrrolizine-5,3'-1H-indole]-2'-one (CID 50905617) is (5R,6S,7R)-7-(4-methoxyphenyl)-6-(thiophene-2-carbonyl)spiro[1,2,3,6,7,8-hexahydropyrrolizine-5,3'-1H-indole]-2'-one.
What is the SMILES notation for (5R,6S,7R)-7-(4-methoxyphenyl)-6-(thiophene-2-carbonyl)spiro[1,2,3,6,7,8-hexahydropyrrolizine-5,3'-1H-indole]-2'-one?
The canonical SMILES for (5R,6S,7R)-7-(4-methoxyphenyl)-6-(thiophene-2-carbonyl)spiro[1,2,3,6,7,8-hexahydropyrrolizine-5,3'-1H-indole]-2'-one is COc1ccc([C@@H]2C3CCCN3[C@]3(C(=O)Nc4ccccc43)[C@H]2C(=O)c2cccs2)cc1.
What is the InChIKey of (5R,6S,7R)-7-(4-methoxyphenyl)-6-(thiophene-2-carbonyl)spiro[1,2,3,6,7,8-hexahydropyrrolizine-5,3'-1H-indole]-2'-one?
The InChIKey is AJTNQWYDVXRPPP-VMGYSJFRSA-N. The full InChI is InChI=1S/C26H24N2O3S/c1-31-17-12-10-16(11-13-17)22-20-8-4-14-28(20)26(23(22)24(29)21-9-5-15-32-21)18-6-2-3-7-19(18)27-25(26)30/h2-3,5-7,9-13,15,20,22-23H,4,8,14H2,1H3,(H,27,30)/t20?,22-,23-,26+/m1/s1.
What are the key properties of (5R,6S,7R)-7-(4-methoxyphenyl)-6-(thiophene-2-carbonyl)spiro[1,2,3,6,7,8-hexahydropyrrolizine-5,3'-1H-indole]-2'-one?
(5R,6S,7R)-7-(4-methoxyphenyl)-6-(thiophene-2-carbonyl)spiro[1,2,3,6,7,8-hexahydropyrrolizine-5,3'-1H-indole]-2'-one has a molecular weight of 444.56 g/mol, XLogP of 4.66, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,6S,7R)-7-(4-methoxyphenyl)-6-(thiophene-2-carbonyl)spiro[1,2,3,6,7,8-hexahydropyrrolizine-5,3'-1H-indole]-2'-one is sourced from PubChem (CID 50905617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).