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

C42H39N3O7 — CID 4692785

IUPAC5-(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
SMILESC=CCNC(=O)C1C2C(=O)OC(c3ccccc3)C(c3ccccc3)N2C(c2ccc(OCCO)cc2)C12C(=O)Nc1ccc(C#CCCO)cc12
InChIInChI=1S/C42H39N3O7/c1-2-22-43-39(48)34-36-40(49)52-37(29-14-7-4-8-15-29)35(28-12-5-3-6-13-28)45(36)38(30-17-19-31(20-18-30)51-25-24-47)42(34)32-26-27(11-9-10-23-46)16-21-33(32)44-41(42)50/h2-8,12-21,26,34-38,46-47H,1,10,22-25H2,(H,43,48)(H,44,50)
InChIKeyYIGPUZVNYITJLW-UHFFFAOYSA-N
MW697.79 g/mol
LogP4.36
Rot. Bonds10

About 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

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 (PubChem CID 4692785) has the molecular formula C42H39N3O7 and a molecular weight of 697.79 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-(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
PubChem CID4692785
Molecular FormulaC42H39N3O7
Molecular Weight697.79 g/mol
Exact Mass697.28
IUPAC Name5-(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
SMILESC=CCNC(=O)C1C2C(=O)OC(c3ccccc3)C(c3ccccc3)N2C(c2ccc(OCCO)cc2)C12C(=O)Nc1ccc(C#CCCO)cc12
InChIInChI=1S/C42H39N3O7/c1-2-22-43-39(48)34-36-40(49)52-37(29-14-7-4-8-15-29)35(28-12-5-3-6-13-28)45(36)38(30-17-19-31(20-18-30)51-25-24-47)42(34)32-26-27(11-9-10-23-46)16-21-33(32)44-41(42)50/h2-8,12-21,26,34-38,46-47H,1,10,22-25H2,(H,43,48)(H,44,50)
InChIKeyYIGPUZVNYITJLW-UHFFFAOYSA-N
XLogP4.36
TPSA137.43 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms52
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500697.79
LogP ≤ 54.36
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=CCNC(=O)C1C2C(=O)OC(c3ccccc3)C(c3ccccc3)N2C(c2ccc(OCCO)cc2)C12C(=O)Nc1ccc(C#CCCO)cc12.
What is the InChIKey of 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?
The InChIKey is YIGPUZVNYITJLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H39N3O7/c1-2-22-43-39(48)34-36-40(49)52-37(29-14-7-4-8-15-29)35(28-12-5-3-6-13-28)45(36)38(30-17-19-31(20-18-30)51-25-24-47)42(34)32-26-27(11-9-10-23-46)16-21-33(32)44-41(42)50/h2-8,12-21,26,34-38,46-47H,1,10,22-25H2,(H,43,48)(H,44,50).
What are the key properties of 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?
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 has a molecular weight of 697.79 g/mol, XLogP of 4.36, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 4692785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).