(3S,3'S,4'R,6'S,8'R,8'aR)-6'-[3-(2-hydroxyethoxy)phenyl]-1',2-dioxo-3',4'-diphenylspiro[1H-indole-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]-8'-carboxamide

C35H31N3O6 — CID 6729749

About (3S,3'S,4'R,6'S,8'R,8'aR)-6'-[3-(2-hydroxyethoxy)phenyl]-1',2-dioxo-3',4'-diphenylspiro[1H-indole-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]-8'-carboxamide

(3S,3'S,4'R,6'S,8'R,8'aR)-6'-[3-(2-hydroxyethoxy)phenyl]-1',2-dioxo-3',4'-diphenylspiro[1H-indole-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]-8'-carboxamide (PubChem CID 6729749) has the molecular formula C35H31N3O6 and a molecular weight of 589.65 g/mol. Its IUPAC name is (3S,3'S,4'R,6'S,8'R,8'aR)-6'-[3-(2-hydroxyethoxy)phenyl]-1',2-dioxo-3',4'-diphenylspiro[1H-indole-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]-8'-carboxamide.

Molecular Properties

• Compound Name: (3S,3'S,4'R,6'S,8'R,8'aR)-6'-[3-(2-hydroxyethoxy)phenyl]-1',2-dioxo-3',4'-diphenylspiro[1H-indole-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]-8'-carboxamide
• PubChem CID: 6729749
• Molecular Formula: C35H31N3O6
• Molecular Weight: 589.65 g/mol
• Exact Mass: 589.22
• IUPAC Name: (3S,3'S,4'R,6'S,8'R,8'aR)-6'-[3-(2-hydroxyethoxy)phenyl]-1',2-dioxo-3',4'-diphenylspiro[1H-indole-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]-8'-carboxamide
• SMILES: NC(=O)[C@H]1[C@@H]2C(=O)O[C@@H](c3ccccc3)[C@@H](c3ccccc3)N2[C@@H](c2cccc(OCCO)c2)[C@]12C(=O)Nc1ccccc12
• InChI: InChI=1S/C35H31N3O6/c36-32(40)27-29-33(41)44-30(22-12-5-2-6-13-22)28(21-10-3-1-4-11-21)38(29)31(23-14-9-15-24(20-23)43-19-18-39)35(27)25-16-7-8-17-26(25)37-34(35)42/h1-17,20,27-31,39H,18-19H2,(H2,36,40)(H,37,42)/t27-,28-,29-,30+,31+,35-/m1/s1
• InChIKey: IVGRSNHDTUMPLN-LRWJMQQGSA-N
• XLogP: 3.81
• TPSA: 131.19 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	589.65
LogP ≤ 5	3.81
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (3S,3'S,4'R,6'S,8'R,8'aR)-6'-[3-(2-hydroxyethoxy)phenyl]-1',2-dioxo-3',4'-diphenylspiro[1H-indole-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]-8'-carboxamide?

The IUPAC name of (3S,3'S,4'R,6'S,8'R,8'aR)-6'-[3-(2-hydroxyethoxy)phenyl]-1',2-dioxo-3',4'-diphenylspiro[1H-indole-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]-8'-carboxamide (CID 6729749) is (3S,3'S,4'R,6'S,8'R,8'aR)-6'-[3-(2-hydroxyethoxy)phenyl]-1',2-dioxo-3',4'-diphenylspiro[1H-indole-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]-8'-carboxamide.

What is the SMILES notation for (3S,3'S,4'R,6'S,8'R,8'aR)-6'-[3-(2-hydroxyethoxy)phenyl]-1',2-dioxo-3',4'-diphenylspiro[1H-indole-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]-8'-carboxamide?

The canonical SMILES for (3S,3'S,4'R,6'S,8'R,8'aR)-6'-[3-(2-hydroxyethoxy)phenyl]-1',2-dioxo-3',4'-diphenylspiro[1H-indole-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]-8'-carboxamide is NC(=O)[C@H]1[C@@H]2C(=O)O[C@@H](c3ccccc3)[C@@H](c3ccccc3)N2[C@@H](c2cccc(OCCO)c2)[C@]12C(=O)Nc1ccccc12.

What is the InChIKey of (3S,3'S,4'R,6'S,8'R,8'aR)-6'-[3-(2-hydroxyethoxy)phenyl]-1',2-dioxo-3',4'-diphenylspiro[1H-indole-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]-8'-carboxamide?

The InChIKey is IVGRSNHDTUMPLN-LRWJMQQGSA-N. The full InChI is InChI=1S/C35H31N3O6/c36-32(40)27-29-33(41)44-30(22-12-5-2-6-13-22)28(21-10-3-1-4-11-21)38(29)31(23-14-9-15-24(20-23)43-19-18-39)35(27)25-16-7-8-17-26(25)37-34(35)42/h1-17,20,27-31,39H,18-19H2,(H2,36,40)(H,37,42)/t27-,28-,29-,30+,31+,35-/m1/s1.

What are the key properties of (3S,3'S,4'R,6'S,8'R,8'aR)-6'-[3-(2-hydroxyethoxy)phenyl]-1',2-dioxo-3',4'-diphenylspiro[1H-indole-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]-8'-carboxamide?

(3S,3'S,4'R,6'S,8'R,8'aR)-6'-[3-(2-hydroxyethoxy)phenyl]-1',2-dioxo-3',4'-diphenylspiro[1H-indole-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]-8'-carboxamide has a molecular weight of 589.65 g/mol, XLogP of 3.81, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,3'S,4'R,6'S,8'R,8'aR)-6'-[3-(2-hydroxyethoxy)phenyl]-1',2-dioxo-3',4'-diphenylspiro[1H-indole-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]-8'-carboxamide is sourced from PubChem (CID 6729749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).