(E)-3-[1'-[(1-methylindol-2-yl)methyl]-4-oxospiro[3H-chromene-2,4'-piperidine]-6-yl]prop-2-enoic acid

C26H26N2O4 — CID 66932461

IUPAC(E)-3-[1'-[(1-methylindol-2-yl)methyl]-4-oxospiro[3H-chromene-2,4'-piperidine]-6-yl]prop-2-enoic acid
SMILESCn1c(CN2CCC3(CC2)CC(=O)c2cc(/C=C/C(=O)O)ccc2O3)cc2ccccc21
InChIInChI=1S/C26H26N2O4/c1-27-20(15-19-4-2-3-5-22(19)27)17-28-12-10-26(11-13-28)16-23(29)21-14-18(7-9-25(30)31)6-8-24(21)32-26/h2-9,14-15H,10-13,16-17H2,1H3,(H,30,31)/b9-7+
InChIKeyAXPAQBNIARJZRJ-VQHVLOKHSA-N
MW430.50 g/mol
LogP4.28
Rot. Bonds4

About (E)-3-[1'-[(1-methylindol-2-yl)methyl]-4-oxospiro[3H-chromene-2,4'-piperidine]-6-yl]prop-2-enoic acid

(E)-3-[1'-[(1-methylindol-2-yl)methyl]-4-oxospiro[3H-chromene-2,4'-piperidine]-6-yl]prop-2-enoic acid (PubChem CID 66932461) has the molecular formula C26H26N2O4 and a molecular weight of 430.50 g/mol. Its IUPAC name is (E)-3-[1'-[(1-methylindol-2-yl)methyl]-4-oxospiro[3H-chromene-2,4'-piperidine]-6-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[1'-[(1-methylindol-2-yl)methyl]-4-oxospiro[3H-chromene-2,4'-piperidine]-6-yl]prop-2-enoic acid
PubChem CID66932461
Molecular FormulaC26H26N2O4
Molecular Weight430.50 g/mol
Exact Mass430.19
IUPAC Name(E)-3-[1'-[(1-methylindol-2-yl)methyl]-4-oxospiro[3H-chromene-2,4'-piperidine]-6-yl]prop-2-enoic acid
SMILESCn1c(CN2CCC3(CC2)CC(=O)c2cc(/C=C/C(=O)O)ccc2O3)cc2ccccc21
InChIInChI=1S/C26H26N2O4/c1-27-20(15-19-4-2-3-5-22(19)27)17-28-12-10-26(11-13-28)16-23(29)21-14-18(7-9-25(30)31)6-8-24(21)32-26/h2-9,14-15H,10-13,16-17H2,1H3,(H,30,31)/b9-7+
InChIKeyAXPAQBNIARJZRJ-VQHVLOKHSA-N
XLogP4.28
TPSA71.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.50
LogP ≤ 54.28
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 (E)-3-[1'-[(1-methylindol-2-yl)methyl]-4-oxospiro[3H-chromene-2,4'-piperidine]-6-yl]prop-2-enoic acid?
The IUPAC name of (E)-3-[1'-[(1-methylindol-2-yl)methyl]-4-oxospiro[3H-chromene-2,4'-piperidine]-6-yl]prop-2-enoic acid (CID 66932461) is (E)-3-[1'-[(1-methylindol-2-yl)methyl]-4-oxospiro[3H-chromene-2,4'-piperidine]-6-yl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[1'-[(1-methylindol-2-yl)methyl]-4-oxospiro[3H-chromene-2,4'-piperidine]-6-yl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[1'-[(1-methylindol-2-yl)methyl]-4-oxospiro[3H-chromene-2,4'-piperidine]-6-yl]prop-2-enoic acid is Cn1c(CN2CCC3(CC2)CC(=O)c2cc(/C=C/C(=O)O)ccc2O3)cc2ccccc21.
What is the InChIKey of (E)-3-[1'-[(1-methylindol-2-yl)methyl]-4-oxospiro[3H-chromene-2,4'-piperidine]-6-yl]prop-2-enoic acid?
The InChIKey is AXPAQBNIARJZRJ-VQHVLOKHSA-N. The full InChI is InChI=1S/C26H26N2O4/c1-27-20(15-19-4-2-3-5-22(19)27)17-28-12-10-26(11-13-28)16-23(29)21-14-18(7-9-25(30)31)6-8-24(21)32-26/h2-9,14-15H,10-13,16-17H2,1H3,(H,30,31)/b9-7+.
What are the key properties of (E)-3-[1'-[(1-methylindol-2-yl)methyl]-4-oxospiro[3H-chromene-2,4'-piperidine]-6-yl]prop-2-enoic acid?
(E)-3-[1'-[(1-methylindol-2-yl)methyl]-4-oxospiro[3H-chromene-2,4'-piperidine]-6-yl]prop-2-enoic acid has a molecular weight of 430.50 g/mol, XLogP of 4.28, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[1'-[(1-methylindol-2-yl)methyl]-4-oxospiro[3H-chromene-2,4'-piperidine]-6-yl]prop-2-enoic acid is sourced from PubChem (CID 66932461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).