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

C27H28N2O4 — CID 66932507

IUPACmethyl (E)-3-[1'-[1-(1H-indol-2-yl)ethyl]-4-oxospiro[3H-chromene-2,4'-piperidine]-6-yl]prop-2-enoate
SMILESCOC(=O)/C=C/c1ccc2c(c1)C(=O)CC1(CCN(C(C)c3cc4ccccc4[nH]3)CC1)O2
InChIInChI=1S/C27H28N2O4/c1-18(23-16-20-5-3-4-6-22(20)28-23)29-13-11-27(12-14-29)17-24(30)21-15-19(7-9-25(21)33-27)8-10-26(31)32-2/h3-10,15-16,18,28H,11-14,17H2,1-2H3/b10-8+
InChIKeyDJOVUTZMKFWAPD-CSKARUKUSA-N
MW444.53 g/mol
LogP4.92
Rot. Bonds4

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

methyl (E)-3-[1'-[1-(1H-indol-2-yl)ethyl]-4-oxospiro[3H-chromene-2,4'-piperidine]-6-yl]prop-2-enoate (PubChem CID 66932507) has the molecular formula C27H28N2O4 and a molecular weight of 444.53 g/mol. Its IUPAC name is methyl (E)-3-[1'-[1-(1H-indol-2-yl)ethyl]-4-oxospiro[3H-chromene-2,4'-piperidine]-6-yl]prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-[1'-[1-(1H-indol-2-yl)ethyl]-4-oxospiro[3H-chromene-2,4'-piperidine]-6-yl]prop-2-enoate
PubChem CID66932507
Molecular FormulaC27H28N2O4
Molecular Weight444.53 g/mol
Exact Mass444.20
IUPAC Namemethyl (E)-3-[1'-[1-(1H-indol-2-yl)ethyl]-4-oxospiro[3H-chromene-2,4'-piperidine]-6-yl]prop-2-enoate
SMILESCOC(=O)/C=C/c1ccc2c(c1)C(=O)CC1(CCN(C(C)c3cc4ccccc4[nH]3)CC1)O2
InChIInChI=1S/C27H28N2O4/c1-18(23-16-20-5-3-4-6-22(20)28-23)29-13-11-27(12-14-29)17-24(30)21-15-19(7-9-25(21)33-27)8-10-26(31)32-2/h3-10,15-16,18,28H,11-14,17H2,1-2H3/b10-8+
InChIKeyDJOVUTZMKFWAPD-CSKARUKUSA-N
XLogP4.92
TPSA71.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.53
LogP ≤ 54.92
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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Related Compounds

methyl (E)-3-[1'-[1-(1H-indol-3-yl)ethyl]-4-oxospiro[3H-chromene-2,4'-azepane]-6-yl]prop-2-enoate
CID 67071572
(E)-3-[4-oxo-1'-(1-phenylethyl)spiro[3H-chromene-2,4'-piperidine]-6-yl]prop-2-enoic acid
CID 86712830
methyl 3-(1'-benzyl-4-oxospiro[3H-chromene-2,4'-azepane]-6-yl)prop-2-enoate
CID 77221223
methyl (E)-3-[4-oxo-1'-(3-phenylpropyl)spiro[3H-chromene-2,4'-piperidine]-6-yl]prop-2-enoate
CID 66932374
methyl (E)-3-[4-oxo-1'-(2-phenylethyl)spiro[3H-chromene-2,3'-pyrrolidine]-6-yl]prop-2-enoate
CID 67071414
methyl (E)-3-[1'-[2-(3-methoxyphenyl)ethyl]-4-oxospiro[3H-chromene-2,4'-piperidine]-6-yl]prop-2-enoate
CID 66932513
methyl 3-(1'-acetyl-4-oxospiro[3H-chromene-2,3'-piperidine]-6-yl)prop-2-enoate
CID 77221156
methyl 3-[4-oxo-1'-[(2-phenyl-1,3-thiazol-4-yl)methyl]spiro[3H-chromene-2,4'-piperidine]-6-yl]prop-2-enoate
CID 66932474
methyl 3-[4-oxo-1'-(2-phenylethyl)spiro[3H-chromene-2,3'-azetidine]-6-yl]prop-2-enoate
CID 67071694
methyl (E)-3-(1'-benzyl-4-oxospiro[3H-chromene-2,3'-piperidine]-6-yl)prop-2-enoate
CID 67071602
N-(oxan-2-yloxy)-3-(4-oxo-1'-propan-2-ylspiro[3H-chromene-2,4'-piperidine]-6-yl)prop-2-enamide
CID 123526344
(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

Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-[1'-[1-(1H-indol-2-yl)ethyl]-4-oxospiro[3H-chromene-2,4'-piperidine]-6-yl]prop-2-enoate?
The IUPAC name of methyl (E)-3-[1'-[1-(1H-indol-2-yl)ethyl]-4-oxospiro[3H-chromene-2,4'-piperidine]-6-yl]prop-2-enoate (CID 66932507) is methyl (E)-3-[1'-[1-(1H-indol-2-yl)ethyl]-4-oxospiro[3H-chromene-2,4'-piperidine]-6-yl]prop-2-enoate.
What is the SMILES notation for methyl (E)-3-[1'-[1-(1H-indol-2-yl)ethyl]-4-oxospiro[3H-chromene-2,4'-piperidine]-6-yl]prop-2-enoate?
The canonical SMILES for methyl (E)-3-[1'-[1-(1H-indol-2-yl)ethyl]-4-oxospiro[3H-chromene-2,4'-piperidine]-6-yl]prop-2-enoate is COC(=O)/C=C/c1ccc2c(c1)C(=O)CC1(CCN(C(C)c3cc4ccccc4[nH]3)CC1)O2.
What is the InChIKey of methyl (E)-3-[1'-[1-(1H-indol-2-yl)ethyl]-4-oxospiro[3H-chromene-2,4'-piperidine]-6-yl]prop-2-enoate?
The InChIKey is DJOVUTZMKFWAPD-CSKARUKUSA-N. The full InChI is InChI=1S/C27H28N2O4/c1-18(23-16-20-5-3-4-6-22(20)28-23)29-13-11-27(12-14-29)17-24(30)21-15-19(7-9-25(21)33-27)8-10-26(31)32-2/h3-10,15-16,18,28H,11-14,17H2,1-2H3/b10-8+.
What are the key properties of methyl (E)-3-[1'-[1-(1H-indol-2-yl)ethyl]-4-oxospiro[3H-chromene-2,4'-piperidine]-6-yl]prop-2-enoate?
methyl (E)-3-[1'-[1-(1H-indol-2-yl)ethyl]-4-oxospiro[3H-chromene-2,4'-piperidine]-6-yl]prop-2-enoate has a molecular weight of 444.53 g/mol, XLogP of 4.92, 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-2-yl)ethyl]-4-oxospiro[3H-chromene-2,4'-piperidine]-6-yl]prop-2-enoate is sourced from PubChem (CID 66932507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).