(E)-3-[1'-[1-(1H-indol-3-yl)ethyl]-4-oxospiro[3H-chromene-2,3'-pyrrolidine]-6-yl]-N-(oxan-2-yloxy)prop-2-enamide

C30H33N3O5 — CID 87258260

IUPAC(E)-3-[1'-[1-(1H-indol-3-yl)ethyl]-4-oxospiro[3H-chromene-2,3'-pyrrolidine]-6-yl]-N-(oxan-2-yloxy)prop-2-enamide
SMILESCC(c1c[nH]c2ccccc12)N1CCC2(CC(=O)c3cc(/C=C/C(=O)NOC4CCCCO4)ccc3O2)C1
InChIInChI=1S/C30H33N3O5/c1-20(24-18-31-25-7-3-2-6-22(24)25)33-14-13-30(19-33)17-26(34)23-16-21(9-11-27(23)37-30)10-12-28(35)32-38-29-8-4-5-15-36-29/h2-3,6-7,9-12,16,18,20,29,31H,4-5,8,13-15,17,19H2,1H3,(H,32,35)/b12-10+
InChIKeyJCTBZHQUYXQAHO-ZRDIBKRKSA-N
MW515.61 g/mol
LogP4.93
Rot. Bonds6

About (E)-3-[1'-[1-(1H-indol-3-yl)ethyl]-4-oxospiro[3H-chromene-2,3'-pyrrolidine]-6-yl]-N-(oxan-2-yloxy)prop-2-enamide

(E)-3-[1'-[1-(1H-indol-3-yl)ethyl]-4-oxospiro[3H-chromene-2,3'-pyrrolidine]-6-yl]-N-(oxan-2-yloxy)prop-2-enamide (PubChem CID 87258260) has the molecular formula C30H33N3O5 and a molecular weight of 515.61 g/mol. Its IUPAC name is (E)-3-[1'-[1-(1H-indol-3-yl)ethyl]-4-oxospiro[3H-chromene-2,3'-pyrrolidine]-6-yl]-N-(oxan-2-yloxy)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[1'-[1-(1H-indol-3-yl)ethyl]-4-oxospiro[3H-chromene-2,3'-pyrrolidine]-6-yl]-N-(oxan-2-yloxy)prop-2-enamide
PubChem CID87258260
Molecular FormulaC30H33N3O5
Molecular Weight515.61 g/mol
Exact Mass515.24
IUPAC Name(E)-3-[1'-[1-(1H-indol-3-yl)ethyl]-4-oxospiro[3H-chromene-2,3'-pyrrolidine]-6-yl]-N-(oxan-2-yloxy)prop-2-enamide
SMILESCC(c1c[nH]c2ccccc12)N1CCC2(CC(=O)c3cc(/C=C/C(=O)NOC4CCCCO4)ccc3O2)C1
InChIInChI=1S/C30H33N3O5/c1-20(24-18-31-25-7-3-2-6-22(24)25)33-14-13-30(19-33)17-26(34)23-16-21(9-11-27(23)37-30)10-12-28(35)32-38-29-8-4-5-15-36-29/h2-3,6-7,9-12,16,18,20,29,31H,4-5,8,13-15,17,19H2,1H3,(H,32,35)/b12-10+
InChIKeyJCTBZHQUYXQAHO-ZRDIBKRKSA-N
XLogP4.93
TPSA92.89 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.61
LogP ≤ 54.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[1'-[1-(1H-indol-3-yl)ethyl]-4-oxospiro[3H-chromene-2,3'-pyrrolidine]-6-yl]-N-(oxan-2-yloxy)prop-2-enamide?
The IUPAC name of (E)-3-[1'-[1-(1H-indol-3-yl)ethyl]-4-oxospiro[3H-chromene-2,3'-pyrrolidine]-6-yl]-N-(oxan-2-yloxy)prop-2-enamide (CID 87258260) is (E)-3-[1'-[1-(1H-indol-3-yl)ethyl]-4-oxospiro[3H-chromene-2,3'-pyrrolidine]-6-yl]-N-(oxan-2-yloxy)prop-2-enamide.
What is the SMILES notation for (E)-3-[1'-[1-(1H-indol-3-yl)ethyl]-4-oxospiro[3H-chromene-2,3'-pyrrolidine]-6-yl]-N-(oxan-2-yloxy)prop-2-enamide?
The canonical SMILES for (E)-3-[1'-[1-(1H-indol-3-yl)ethyl]-4-oxospiro[3H-chromene-2,3'-pyrrolidine]-6-yl]-N-(oxan-2-yloxy)prop-2-enamide is CC(c1c[nH]c2ccccc12)N1CCC2(CC(=O)c3cc(/C=C/C(=O)NOC4CCCCO4)ccc3O2)C1.
What is the InChIKey of (E)-3-[1'-[1-(1H-indol-3-yl)ethyl]-4-oxospiro[3H-chromene-2,3'-pyrrolidine]-6-yl]-N-(oxan-2-yloxy)prop-2-enamide?
The InChIKey is JCTBZHQUYXQAHO-ZRDIBKRKSA-N. The full InChI is InChI=1S/C30H33N3O5/c1-20(24-18-31-25-7-3-2-6-22(24)25)33-14-13-30(19-33)17-26(34)23-16-21(9-11-27(23)37-30)10-12-28(35)32-38-29-8-4-5-15-36-29/h2-3,6-7,9-12,16,18,20,29,31H,4-5,8,13-15,17,19H2,1H3,(H,32,35)/b12-10+.
What are the key properties of (E)-3-[1'-[1-(1H-indol-3-yl)ethyl]-4-oxospiro[3H-chromene-2,3'-pyrrolidine]-6-yl]-N-(oxan-2-yloxy)prop-2-enamide?
(E)-3-[1'-[1-(1H-indol-3-yl)ethyl]-4-oxospiro[3H-chromene-2,3'-pyrrolidine]-6-yl]-N-(oxan-2-yloxy)prop-2-enamide has a molecular weight of 515.61 g/mol, XLogP of 4.93, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[1'-[1-(1H-indol-3-yl)ethyl]-4-oxospiro[3H-chromene-2,3'-pyrrolidine]-6-yl]-N-(oxan-2-yloxy)prop-2-enamide is sourced from PubChem (CID 87258260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).