2-[2-(6-benzoyl-3',3'-dimethylspiro[chromene-2,2'-indole]-1'-yl)ethoxycarbonylamino]ethyl prop-2-enoate

C33H32N2O6 — CID 165164733

IUPAC2-[2-(6-benzoyl-3',3'-dimethylspiro[chromene-2,2'-indole]-1'-yl)ethoxycarbonylamino]ethyl prop-2-enoate
SMILESC=CC(=O)OCCNC(=O)OCCN1c2ccccc2C(C)(C)C12C=Cc1cc(C(=O)c3ccccc3)ccc1O2
InChIInChI=1S/C33H32N2O6/c1-4-29(36)39-20-18-34-31(38)40-21-19-35-27-13-9-8-12-26(27)32(2,3)33(35)17-16-24-22-25(14-15-28(24)41-33)30(37)23-10-6-5-7-11-23/h4-17,22H,1,18-21H2,2-3H3,(H,34,38)
InChIKeyXDGVQXUEMDBGAX-UHFFFAOYSA-N
MW552.63 g/mol
LogP5.27
Rot. Bonds9

About 2-[2-(6-benzoyl-3',3'-dimethylspiro[chromene-2,2'-indole]-1'-yl)ethoxycarbonylamino]ethyl prop-2-enoate

2-[2-(6-benzoyl-3',3'-dimethylspiro[chromene-2,2'-indole]-1'-yl)ethoxycarbonylamino]ethyl prop-2-enoate (PubChem CID 165164733) has the molecular formula C33H32N2O6 and a molecular weight of 552.63 g/mol. Its IUPAC name is 2-[2-(6-benzoyl-3',3'-dimethylspiro[chromene-2,2'-indole]-1'-yl)ethoxycarbonylamino]ethyl prop-2-enoate.

Molecular Properties

Compound Name2-[2-(6-benzoyl-3',3'-dimethylspiro[chromene-2,2'-indole]-1'-yl)ethoxycarbonylamino]ethyl prop-2-enoate
PubChem CID165164733
Molecular FormulaC33H32N2O6
Molecular Weight552.63 g/mol
Exact Mass552.23
IUPAC Name2-[2-(6-benzoyl-3',3'-dimethylspiro[chromene-2,2'-indole]-1'-yl)ethoxycarbonylamino]ethyl prop-2-enoate
SMILESC=CC(=O)OCCNC(=O)OCCN1c2ccccc2C(C)(C)C12C=Cc1cc(C(=O)c3ccccc3)ccc1O2
InChIInChI=1S/C33H32N2O6/c1-4-29(36)39-20-18-34-31(38)40-21-19-35-27-13-9-8-12-26(27)32(2,3)33(35)17-16-24-22-25(14-15-28(24)41-33)30(37)23-10-6-5-7-11-23/h4-17,22H,1,18-21H2,2-3H3,(H,34,38)
InChIKeyXDGVQXUEMDBGAX-UHFFFAOYSA-N
XLogP5.27
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.63
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(6-benzoyl-3',3'-dimethylspiro[chromene-2,2'-indole]-1'-yl)ethoxycarbonylamino]ethyl prop-2-enoate?
The IUPAC name of 2-[2-(6-benzoyl-3',3'-dimethylspiro[chromene-2,2'-indole]-1'-yl)ethoxycarbonylamino]ethyl prop-2-enoate (CID 165164733) is 2-[2-(6-benzoyl-3',3'-dimethylspiro[chromene-2,2'-indole]-1'-yl)ethoxycarbonylamino]ethyl prop-2-enoate.
What is the SMILES notation for 2-[2-(6-benzoyl-3',3'-dimethylspiro[chromene-2,2'-indole]-1'-yl)ethoxycarbonylamino]ethyl prop-2-enoate?
The canonical SMILES for 2-[2-(6-benzoyl-3',3'-dimethylspiro[chromene-2,2'-indole]-1'-yl)ethoxycarbonylamino]ethyl prop-2-enoate is C=CC(=O)OCCNC(=O)OCCN1c2ccccc2C(C)(C)C12C=Cc1cc(C(=O)c3ccccc3)ccc1O2.
What is the InChIKey of 2-[2-(6-benzoyl-3',3'-dimethylspiro[chromene-2,2'-indole]-1'-yl)ethoxycarbonylamino]ethyl prop-2-enoate?
The InChIKey is XDGVQXUEMDBGAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32N2O6/c1-4-29(36)39-20-18-34-31(38)40-21-19-35-27-13-9-8-12-26(27)32(2,3)33(35)17-16-24-22-25(14-15-28(24)41-33)30(37)23-10-6-5-7-11-23/h4-17,22H,1,18-21H2,2-3H3,(H,34,38).
What are the key properties of 2-[2-(6-benzoyl-3',3'-dimethylspiro[chromene-2,2'-indole]-1'-yl)ethoxycarbonylamino]ethyl prop-2-enoate?
2-[2-(6-benzoyl-3',3'-dimethylspiro[chromene-2,2'-indole]-1'-yl)ethoxycarbonylamino]ethyl prop-2-enoate has a molecular weight of 552.63 g/mol, XLogP of 5.27, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(6-benzoyl-3',3'-dimethylspiro[chromene-2,2'-indole]-1'-yl)ethoxycarbonylamino]ethyl prop-2-enoate is sourced from PubChem (CID 165164733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).