methyl (E)-3-[1'-[1-(1H-indol-3-yl)ethyl]-4-oxospiro[3H-chromene-2,4'-azepane]-6-yl]prop-2-enoate

C28H30N2O4 — CID 67071572

IUPACmethyl (E)-3-[1'-[1-(1H-indol-3-yl)ethyl]-4-oxospiro[3H-chromene-2,4'-azepane]-6-yl]prop-2-enoate
SMILESCOC(=O)/C=C/c1ccc2c(c1)C(=O)CC1(CCCN(C(C)c3c[nH]c4ccccc34)CC1)O2
InChIInChI=1S/C28H30N2O4/c1-19(23-18-29-24-7-4-3-6-21(23)24)30-14-5-12-28(13-15-30)17-25(31)22-16-20(8-10-26(22)34-28)9-11-27(32)33-2/h3-4,6-11,16,18-19,29H,5,12-15,17H2,1-2H3/b11-9+
InChIKeyLJPQMQXLAAEZCR-PKNBQFBNSA-N
MW458.56 g/mol
LogP5.31
Rot. Bonds4

About methyl (E)-3-[1'-[1-(1H-indol-3-yl)ethyl]-4-oxospiro[3H-chromene-2,4'-azepane]-6-yl]prop-2-enoate

methyl (E)-3-[1'-[1-(1H-indol-3-yl)ethyl]-4-oxospiro[3H-chromene-2,4'-azepane]-6-yl]prop-2-enoate (PubChem CID 67071572) has the molecular formula C28H30N2O4 and a molecular weight of 458.56 g/mol. Its IUPAC name is methyl (E)-3-[1'-[1-(1H-indol-3-yl)ethyl]-4-oxospiro[3H-chromene-2,4'-azepane]-6-yl]prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-[1'-[1-(1H-indol-3-yl)ethyl]-4-oxospiro[3H-chromene-2,4'-azepane]-6-yl]prop-2-enoate
PubChem CID67071572
Molecular FormulaC28H30N2O4
Molecular Weight458.56 g/mol
Exact Mass458.22
IUPAC Namemethyl (E)-3-[1'-[1-(1H-indol-3-yl)ethyl]-4-oxospiro[3H-chromene-2,4'-azepane]-6-yl]prop-2-enoate
SMILESCOC(=O)/C=C/c1ccc2c(c1)C(=O)CC1(CCCN(C(C)c3c[nH]c4ccccc34)CC1)O2
InChIInChI=1S/C28H30N2O4/c1-19(23-18-29-24-7-4-3-6-21(23)24)30-14-5-12-28(13-15-30)17-25(31)22-16-20(8-10-26(22)34-28)9-11-27(32)33-2/h3-4,6-11,16,18-19,29H,5,12-15,17H2,1-2H3/b11-9+
InChIKeyLJPQMQXLAAEZCR-PKNBQFBNSA-N
XLogP5.31
TPSA71.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.56
LogP ≤ 55.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-[1'-[1-(1H-indol-3-yl)ethyl]-4-oxospiro[3H-chromene-2,4'-azepane]-6-yl]prop-2-enoate?
The IUPAC name of methyl (E)-3-[1'-[1-(1H-indol-3-yl)ethyl]-4-oxospiro[3H-chromene-2,4'-azepane]-6-yl]prop-2-enoate (CID 67071572) is methyl (E)-3-[1'-[1-(1H-indol-3-yl)ethyl]-4-oxospiro[3H-chromene-2,4'-azepane]-6-yl]prop-2-enoate.
What is the SMILES notation for methyl (E)-3-[1'-[1-(1H-indol-3-yl)ethyl]-4-oxospiro[3H-chromene-2,4'-azepane]-6-yl]prop-2-enoate?
The canonical SMILES for methyl (E)-3-[1'-[1-(1H-indol-3-yl)ethyl]-4-oxospiro[3H-chromene-2,4'-azepane]-6-yl]prop-2-enoate is COC(=O)/C=C/c1ccc2c(c1)C(=O)CC1(CCCN(C(C)c3c[nH]c4ccccc34)CC1)O2.
What is the InChIKey of methyl (E)-3-[1'-[1-(1H-indol-3-yl)ethyl]-4-oxospiro[3H-chromene-2,4'-azepane]-6-yl]prop-2-enoate?
The InChIKey is LJPQMQXLAAEZCR-PKNBQFBNSA-N. The full InChI is InChI=1S/C28H30N2O4/c1-19(23-18-29-24-7-4-3-6-21(23)24)30-14-5-12-28(13-15-30)17-25(31)22-16-20(8-10-26(22)34-28)9-11-27(32)33-2/h3-4,6-11,16,18-19,29H,5,12-15,17H2,1-2H3/b11-9+.
What are the key properties of methyl (E)-3-[1'-[1-(1H-indol-3-yl)ethyl]-4-oxospiro[3H-chromene-2,4'-azepane]-6-yl]prop-2-enoate?
methyl (E)-3-[1'-[1-(1H-indol-3-yl)ethyl]-4-oxospiro[3H-chromene-2,4'-azepane]-6-yl]prop-2-enoate has a molecular weight of 458.56 g/mol, XLogP of 5.31, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-[1'-[1-(1H-indol-3-yl)ethyl]-4-oxospiro[3H-chromene-2,4'-azepane]-6-yl]prop-2-enoate is sourced from PubChem (CID 67071572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).