prop-2-enyl (3R,3'R,4'S,6'R,8'S,8'aS)-6'-[4-(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'-carboxylate

C38H34N2O7 — CID 6728962

IUPACprop-2-enyl (3R,3'R,4'S,6'R,8'S,8'aS)-6'-[4-(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'-carboxylate
SMILESC=CCOC(=O)[C@@H]1[C@H]2C(=O)O[C@H](c3ccccc3)[C@H](c3ccccc3)N2[C@H](c2ccc(OCCO)cc2)[C@@]12C(=O)Nc1ccccc12
InChIInChI=1S/C38H34N2O7/c1-2-22-46-35(42)30-32-36(43)47-33(25-13-7-4-8-14-25)31(24-11-5-3-6-12-24)40(32)34(26-17-19-27(20-18-26)45-23-21-41)38(30)28-15-9-10-16-29(28)39-37(38)44/h2-20,30-34,41H,1,21-23H2,(H,39,44)/t30-,31-,32-,33+,34+,38-/m0/s1
InChIKeyNIBNKLLTAVVXLC-NVQZCDRISA-N
MW630.70 g/mol
LogP5.06
Rot. Bonds9

About prop-2-enyl (3R,3'R,4'S,6'R,8'S,8'aS)-6'-[4-(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'-carboxylate

prop-2-enyl (3R,3'R,4'S,6'R,8'S,8'aS)-6'-[4-(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'-carboxylate (PubChem CID 6728962) has the molecular formula C38H34N2O7 and a molecular weight of 630.70 g/mol. Its IUPAC name is prop-2-enyl (3R,3'R,4'S,6'R,8'S,8'aS)-6'-[4-(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'-carboxylate.

Molecular Properties

Compound Nameprop-2-enyl (3R,3'R,4'S,6'R,8'S,8'aS)-6'-[4-(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'-carboxylate
PubChem CID6728962
Molecular FormulaC38H34N2O7
Molecular Weight630.70 g/mol
Exact Mass630.24
IUPAC Nameprop-2-enyl (3R,3'R,4'S,6'R,8'S,8'aS)-6'-[4-(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'-carboxylate
SMILESC=CCOC(=O)[C@@H]1[C@H]2C(=O)O[C@H](c3ccccc3)[C@H](c3ccccc3)N2[C@H](c2ccc(OCCO)cc2)[C@@]12C(=O)Nc1ccccc12
InChIInChI=1S/C38H34N2O7/c1-2-22-46-35(42)30-32-36(43)47-33(25-13-7-4-8-14-25)31(24-11-5-3-6-12-24)40(32)34(26-17-19-27(20-18-26)45-23-21-41)38(30)28-15-9-10-16-29(28)39-37(38)44/h2-20,30-34,41H,1,21-23H2,(H,39,44)/t30-,31-,32-,33+,34+,38-/m0/s1
InChIKeyNIBNKLLTAVVXLC-NVQZCDRISA-N
XLogP5.06
TPSA114.40 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.70
LogP ≤ 55.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze prop-2-enyl (3R,3'R,4'S,6'R,8'S,8'aS)-6'-[4-(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'-carboxylate with MolForge

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Related Compounds

prop-2-enyl (3S,3'S,4'R,6'S,8'aR)-6'-[4-[2-[(3S,5S,6R,9S)-6-[3-(2-hydroxyethoxy)phenyl]-2,8-dioxo-1,7-diazatricyclo[7.3.0.03,7]dodecane-5-carbonyl]oxyethoxy]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'-carboxylate
CID 88559871
(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
(3S,3'S,4'R,6'S,8'R,8'aR)-5-[3-(carbamoylamino)prop-1-ynyl]-6'-[4-(2-hydroxyethoxy)phenyl]-1',2-dioxo-3',4'-diphenyl-N-prop-2-enylspiro[1H-indole-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]-8'-carboxamide
CID 6729040
(3R,3'R,4'S,6'R,8'S,8'aS)-N-(1H-benzimidazol-2-ylmethyl)-6'-[4-(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 6729776
5-(4-hydroxybut-1-ynyl)-6'-[4-(2-hydroxyethoxy)phenyl]-1',2-dioxo-3',4'-diphenyl-N-prop-2-enylspiro[1H-indole-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]-8'-carboxamide
CID 4692785
(3S,3'S,4'R,6'S,8'R,8'aR)-5-(4-hydroxybut-1-ynyl)-6'-[4-(2-hydroxyethoxy)phenyl]-1',2-dioxo-3',4'-diphenyl-N-prop-2-enylspiro[1H-indole-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]-8'-carboxamide
CID 6729051
5-(4-hydroxybut-1-ynyl)-6'-[4-(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 3344446
1-O'-(2-methoxyethyl) 8-O-prop-2-enyl 6-[3-(2-hydroxyethoxy)phenyl]-1,2'-dioxo-3,4-diphenylspiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1',8-dicarboxylate
CID 4029549
(3R,3'R,4'S,6'R,8'S,8'aS)-6'-(4-hydroxyphenyl)-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 6729815
(3R,3'R,4'S,6'R,8'S,8'aS)-6'-(4-hydroxyphenyl)-1',2-dioxo-3',4'-diphenylspiro[1H-indole-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]-8'-carboxylic acid
CID 6728969
(3S,3'S,4'R,8'R,8'aR)-6'-[4-(2-hydroxyethoxy)phenyl]-5-iodo-N-methoxy-N-methyl-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 6710349
(3S,3'S,4'R,6'S,8'R,8'aR)-5-[3-(benzotriazol-1-yl)prop-1-ynyl]-6'-[4-(2-hydroxyethoxy)phenyl]-1',2-dioxo-3',4'-diphenyl-N-prop-2-enylspiro[1H-indole-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]-8'-carboxamide
CID 6729106

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl (3R,3'R,4'S,6'R,8'S,8'aS)-6'-[4-(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'-carboxylate?
The IUPAC name of prop-2-enyl (3R,3'R,4'S,6'R,8'S,8'aS)-6'-[4-(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'-carboxylate (CID 6728962) is prop-2-enyl (3R,3'R,4'S,6'R,8'S,8'aS)-6'-[4-(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'-carboxylate.
What is the SMILES notation for prop-2-enyl (3R,3'R,4'S,6'R,8'S,8'aS)-6'-[4-(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'-carboxylate?
The canonical SMILES for prop-2-enyl (3R,3'R,4'S,6'R,8'S,8'aS)-6'-[4-(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'-carboxylate is C=CCOC(=O)[C@@H]1[C@H]2C(=O)O[C@H](c3ccccc3)[C@H](c3ccccc3)N2[C@H](c2ccc(OCCO)cc2)[C@@]12C(=O)Nc1ccccc12.
What is the InChIKey of prop-2-enyl (3R,3'R,4'S,6'R,8'S,8'aS)-6'-[4-(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'-carboxylate?
The InChIKey is NIBNKLLTAVVXLC-NVQZCDRISA-N. The full InChI is InChI=1S/C38H34N2O7/c1-2-22-46-35(42)30-32-36(43)47-33(25-13-7-4-8-14-25)31(24-11-5-3-6-12-24)40(32)34(26-17-19-27(20-18-26)45-23-21-41)38(30)28-15-9-10-16-29(28)39-37(38)44/h2-20,30-34,41H,1,21-23H2,(H,39,44)/t30-,31-,32-,33+,34+,38-/m0/s1.
What are the key properties of prop-2-enyl (3R,3'R,4'S,6'R,8'S,8'aS)-6'-[4-(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'-carboxylate?
prop-2-enyl (3R,3'R,4'S,6'R,8'S,8'aS)-6'-[4-(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'-carboxylate has a molecular weight of 630.70 g/mol, XLogP of 5.06, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl (3R,3'R,4'S,6'R,8'S,8'aS)-6'-[4-(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'-carboxylate is sourced from PubChem (CID 6728962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).