(E)-2-methyl-3-[1-[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]-5-phenylmethoxyindol-3-yl]prop-2-enoic acid

C30H30N2O4 — CID 10576766

IUPAC(E)-2-methyl-3-[1-[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]-5-phenylmethoxyindol-3-yl]prop-2-enoic acid
SMILESC/C(=C\c1cn(CC(=O)N(C)CCc2ccccc2)c2ccc(OCc3ccccc3)cc12)C(=O)O
InChIInChI=1S/C30H30N2O4/c1-22(30(34)35)17-25-19-32(20-29(33)31(2)16-15-23-9-5-3-6-10-23)28-14-13-26(18-27(25)28)36-21-24-11-7-4-8-12-24/h3-14,17-19H,15-16,20-21H2,1-2H3,(H,34,35)/b22-17+
InChIKeyBIBOYBNEOWGFQZ-OQKWZONESA-N
MW482.58 g/mol
LogP5.41
Rot. Bonds10

About (E)-2-methyl-3-[1-[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]-5-phenylmethoxyindol-3-yl]prop-2-enoic acid

(E)-2-methyl-3-[1-[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]-5-phenylmethoxyindol-3-yl]prop-2-enoic acid (PubChem CID 10576766) has the molecular formula C30H30N2O4 and a molecular weight of 482.58 g/mol. Its IUPAC name is (E)-2-methyl-3-[1-[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]-5-phenylmethoxyindol-3-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-2-methyl-3-[1-[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]-5-phenylmethoxyindol-3-yl]prop-2-enoic acid
PubChem CID10576766
Molecular FormulaC30H30N2O4
Molecular Weight482.58 g/mol
Exact Mass482.22
IUPAC Name(E)-2-methyl-3-[1-[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]-5-phenylmethoxyindol-3-yl]prop-2-enoic acid
SMILESC/C(=C\c1cn(CC(=O)N(C)CCc2ccccc2)c2ccc(OCc3ccccc3)cc12)C(=O)O
InChIInChI=1S/C30H30N2O4/c1-22(30(34)35)17-25-19-32(20-29(33)31(2)16-15-23-9-5-3-6-10-23)28-14-13-26(18-27(25)28)36-21-24-11-7-4-8-12-24/h3-14,17-19H,15-16,20-21H2,1-2H3,(H,34,35)/b22-17+
InChIKeyBIBOYBNEOWGFQZ-OQKWZONESA-N
XLogP5.41
TPSA71.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.58
LogP ≤ 55.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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)-2-methyl-3-[1-[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]-5-phenylmethoxyindol-3-yl]prop-2-enoic acid?
The IUPAC name of (E)-2-methyl-3-[1-[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]-5-phenylmethoxyindol-3-yl]prop-2-enoic acid (CID 10576766) is (E)-2-methyl-3-[1-[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]-5-phenylmethoxyindol-3-yl]prop-2-enoic acid.
What is the SMILES notation for (E)-2-methyl-3-[1-[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]-5-phenylmethoxyindol-3-yl]prop-2-enoic acid?
The canonical SMILES for (E)-2-methyl-3-[1-[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]-5-phenylmethoxyindol-3-yl]prop-2-enoic acid is C/C(=C\c1cn(CC(=O)N(C)CCc2ccccc2)c2ccc(OCc3ccccc3)cc12)C(=O)O.
What is the InChIKey of (E)-2-methyl-3-[1-[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]-5-phenylmethoxyindol-3-yl]prop-2-enoic acid?
The InChIKey is BIBOYBNEOWGFQZ-OQKWZONESA-N. The full InChI is InChI=1S/C30H30N2O4/c1-22(30(34)35)17-25-19-32(20-29(33)31(2)16-15-23-9-5-3-6-10-23)28-14-13-26(18-27(25)28)36-21-24-11-7-4-8-12-24/h3-14,17-19H,15-16,20-21H2,1-2H3,(H,34,35)/b22-17+.
What are the key properties of (E)-2-methyl-3-[1-[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]-5-phenylmethoxyindol-3-yl]prop-2-enoic acid?
(E)-2-methyl-3-[1-[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]-5-phenylmethoxyindol-3-yl]prop-2-enoic acid has a molecular weight of 482.58 g/mol, XLogP of 5.41, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-methyl-3-[1-[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]-5-phenylmethoxyindol-3-yl]prop-2-enoic acid is sourced from PubChem (CID 10576766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).