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

C29H33N5O5 — CID 23874549

About 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

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 (PubChem CID 23874549) has the molecular formula C29H33N5O5 and a molecular weight of 531.61 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 23874549
• Molecular Formula: C29H33N5O5
• Molecular Weight: 531.61 g/mol
• Exact Mass: 531.25
• IUPAC Name: 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
• SMILES: C=CCN1C(=O)[C@@]2(O[C@@H](CCn3cc(CCO)nn3)C[C@H]2C)c2cc(NC(=O)c3ccc(OC)cc3)ccc21
• InChI: InChI=1S/C29H33N5O5/c1-4-13-34-26-10-7-21(30-27(36)20-5-8-23(38-3)9-6-20)17-25(26)29(28(34)37)19(2)16-24(39-29)11-14-33-18-22(12-15-35)31-32-33/h4-10,17-19,24,35H,1,11-16H2,2-3H3,(H,30,36)/t19-,24+,29+/m1/s1
• InChIKey: SFQLTQYIDYAFBD-CHNYNYQGSA-N
• XLogP: 3.32
• TPSA: 118.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	531.61
LogP ≤ 5	3.32
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is C=CCN1C(=O)[C@@]2(O[C@@H](CCn3cc(CCO)nn3)C[C@H]2C)c2cc(NC(=O)c3ccc(OC)cc3)ccc21.

What is the InChIKey of 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?

The InChIKey is SFQLTQYIDYAFBD-CHNYNYQGSA-N. The full InChI is InChI=1S/C29H33N5O5/c1-4-13-34-26-10-7-21(30-27(36)20-5-8-23(38-3)9-6-20)17-25(26)29(28(34)37)19(2)16-24(39-29)11-14-33-18-22(12-15-35)31-32-33/h4-10,17-19,24,35H,1,11-16H2,2-3H3,(H,30,36)/t19-,24+,29+/m1/s1.

What are the key properties of 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?

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 has a molecular weight of 531.61 g/mol, XLogP of 3.32, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 23874549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).