5-[3-(benzotriazol-1-yl)prop-1-ynyl]-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'-carboxylic acid

C44H35N5O7 — CID 3283713

IUPAC5-[3-(benzotriazol-1-yl)prop-1-ynyl]-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'-carboxylic acid
SMILESO=C1OC(c2ccccc2)C(c2ccccc2)N2C1C(C(=O)O)C1(C(=O)Nc3ccc(C#CCn4nnc5ccccc54)cc31)C2c1cccc(OCCO)c1
InChIInChI=1S/C44H35N5O7/c50-23-24-55-31-17-9-16-30(26-31)40-44(32-25-27(20-21-33(32)45-43(44)54)11-10-22-48-35-19-8-7-18-34(35)46-47-48)36(41(51)52)38-42(53)56-39(29-14-5-2-6-15-29)37(49(38)40)28-12-3-1-4-13-28/h1-9,12-21,25-26,36-40,50H,22-24H2,(H,45,54)(H,51,52)
InChIKeyUOMJGWZWFQAVML-UHFFFAOYSA-N
MW745.79 g/mol
LogP5.21
Rot. Bonds8

About 5-[3-(benzotriazol-1-yl)prop-1-ynyl]-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'-carboxylic acid

5-[3-(benzotriazol-1-yl)prop-1-ynyl]-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'-carboxylic acid (PubChem CID 3283713) has the molecular formula C44H35N5O7 and a molecular weight of 745.79 g/mol. Its IUPAC name is 5-[3-(benzotriazol-1-yl)prop-1-ynyl]-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'-carboxylic acid.

Molecular Properties

Compound Name5-[3-(benzotriazol-1-yl)prop-1-ynyl]-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'-carboxylic acid
PubChem CID3283713
Molecular FormulaC44H35N5O7
Molecular Weight745.79 g/mol
Exact Mass745.25
IUPAC Name5-[3-(benzotriazol-1-yl)prop-1-ynyl]-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'-carboxylic acid
SMILESO=C1OC(c2ccccc2)C(c2ccccc2)N2C1C(C(=O)O)C1(C(=O)Nc3ccc(C#CCn4nnc5ccccc54)cc31)C2c1cccc(OCCO)c1
InChIInChI=1S/C44H35N5O7/c50-23-24-55-31-17-9-16-30(26-31)40-44(32-25-27(20-21-33(32)45-43(44)54)11-10-22-48-35-19-8-7-18-34(35)46-47-48)36(41(51)52)38-42(53)56-39(29-14-5-2-6-15-29)37(49(38)40)28-12-3-1-4-13-28/h1-9,12-21,25-26,36-40,50H,22-24H2,(H,45,54)(H,51,52)
InChIKeyUOMJGWZWFQAVML-UHFFFAOYSA-N
XLogP5.21
TPSA156.11 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500745.79
LogP ≤ 55.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 5-[3-(benzotriazol-1-yl)prop-1-ynyl]-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'-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[3-(benzotriazol-1-yl)prop-1-ynyl]-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'-carboxylic acid?
The IUPAC name of 5-[3-(benzotriazol-1-yl)prop-1-ynyl]-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'-carboxylic acid (CID 3283713) is 5-[3-(benzotriazol-1-yl)prop-1-ynyl]-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'-carboxylic acid.
What is the SMILES notation for 5-[3-(benzotriazol-1-yl)prop-1-ynyl]-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'-carboxylic acid?
The canonical SMILES for 5-[3-(benzotriazol-1-yl)prop-1-ynyl]-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'-carboxylic acid is O=C1OC(c2ccccc2)C(c2ccccc2)N2C1C(C(=O)O)C1(C(=O)Nc3ccc(C#CCn4nnc5ccccc54)cc31)C2c1cccc(OCCO)c1.
What is the InChIKey of 5-[3-(benzotriazol-1-yl)prop-1-ynyl]-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'-carboxylic acid?
The InChIKey is UOMJGWZWFQAVML-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H35N5O7/c50-23-24-55-31-17-9-16-30(26-31)40-44(32-25-27(20-21-33(32)45-43(44)54)11-10-22-48-35-19-8-7-18-34(35)46-47-48)36(41(51)52)38-42(53)56-39(29-14-5-2-6-15-29)37(49(38)40)28-12-3-1-4-13-28/h1-9,12-21,25-26,36-40,50H,22-24H2,(H,45,54)(H,51,52).
What are the key properties of 5-[3-(benzotriazol-1-yl)prop-1-ynyl]-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'-carboxylic acid?
5-[3-(benzotriazol-1-yl)prop-1-ynyl]-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'-carboxylic acid has a molecular weight of 745.79 g/mol, XLogP of 5.21, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(benzotriazol-1-yl)prop-1-ynyl]-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'-carboxylic acid is sourced from PubChem (CID 3283713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).