(E)-3-[3-(imidazol-1-ylmethyl)-1-(3-methoxy-3-oxopropyl)-2-methylindol-5-yl]prop-2-enoic acid

C20H21N3O4 — CID 18926611

IUPAC(E)-3-[3-(imidazol-1-ylmethyl)-1-(3-methoxy-3-oxopropyl)-2-methylindol-5-yl]prop-2-enoic acid
SMILESCOC(=O)CCn1c(C)c(Cn2ccnc2)c2cc(/C=C/C(=O)O)ccc21
InChIInChI=1S/C20H21N3O4/c1-14-17(12-22-10-8-21-13-22)16-11-15(4-6-19(24)25)3-5-18(16)23(14)9-7-20(26)27-2/h3-6,8,10-11,13H,7,9,12H2,1-2H3,(H,24,25)/b6-4+
InChIKeyKEJWOPBZXMILNM-GQCTYLIASA-N
MW367.41 g/mol
LogP2.86
Rot. Bonds7

About (E)-3-[3-(imidazol-1-ylmethyl)-1-(3-methoxy-3-oxopropyl)-2-methylindol-5-yl]prop-2-enoic acid

(E)-3-[3-(imidazol-1-ylmethyl)-1-(3-methoxy-3-oxopropyl)-2-methylindol-5-yl]prop-2-enoic acid (PubChem CID 18926611) has the molecular formula C20H21N3O4 and a molecular weight of 367.41 g/mol. Its IUPAC name is (E)-3-[3-(imidazol-1-ylmethyl)-1-(3-methoxy-3-oxopropyl)-2-methylindol-5-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[3-(imidazol-1-ylmethyl)-1-(3-methoxy-3-oxopropyl)-2-methylindol-5-yl]prop-2-enoic acid
PubChem CID18926611
Molecular FormulaC20H21N3O4
Molecular Weight367.41 g/mol
Exact Mass367.15
IUPAC Name(E)-3-[3-(imidazol-1-ylmethyl)-1-(3-methoxy-3-oxopropyl)-2-methylindol-5-yl]prop-2-enoic acid
SMILESCOC(=O)CCn1c(C)c(Cn2ccnc2)c2cc(/C=C/C(=O)O)ccc21
InChIInChI=1S/C20H21N3O4/c1-14-17(12-22-10-8-21-13-22)16-11-15(4-6-19(24)25)3-5-18(16)23(14)9-7-20(26)27-2/h3-6,8,10-11,13H,7,9,12H2,1-2H3,(H,24,25)/b6-4+
InChIKeyKEJWOPBZXMILNM-GQCTYLIASA-N
XLogP2.86
TPSA86.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.41
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-(imidazol-1-ylmethyl)-1-(3-methoxy-3-oxopropyl)-2-methylindol-5-yl]prop-2-enoic acid?
The IUPAC name of (E)-3-[3-(imidazol-1-ylmethyl)-1-(3-methoxy-3-oxopropyl)-2-methylindol-5-yl]prop-2-enoic acid (CID 18926611) is (E)-3-[3-(imidazol-1-ylmethyl)-1-(3-methoxy-3-oxopropyl)-2-methylindol-5-yl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[3-(imidazol-1-ylmethyl)-1-(3-methoxy-3-oxopropyl)-2-methylindol-5-yl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[3-(imidazol-1-ylmethyl)-1-(3-methoxy-3-oxopropyl)-2-methylindol-5-yl]prop-2-enoic acid is COC(=O)CCn1c(C)c(Cn2ccnc2)c2cc(/C=C/C(=O)O)ccc21.
What is the InChIKey of (E)-3-[3-(imidazol-1-ylmethyl)-1-(3-methoxy-3-oxopropyl)-2-methylindol-5-yl]prop-2-enoic acid?
The InChIKey is KEJWOPBZXMILNM-GQCTYLIASA-N. The full InChI is InChI=1S/C20H21N3O4/c1-14-17(12-22-10-8-21-13-22)16-11-15(4-6-19(24)25)3-5-18(16)23(14)9-7-20(26)27-2/h3-6,8,10-11,13H,7,9,12H2,1-2H3,(H,24,25)/b6-4+.
What are the key properties of (E)-3-[3-(imidazol-1-ylmethyl)-1-(3-methoxy-3-oxopropyl)-2-methylindol-5-yl]prop-2-enoic acid?
(E)-3-[3-(imidazol-1-ylmethyl)-1-(3-methoxy-3-oxopropyl)-2-methylindol-5-yl]prop-2-enoic acid has a molecular weight of 367.41 g/mol, XLogP of 2.86, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-(imidazol-1-ylmethyl)-1-(3-methoxy-3-oxopropyl)-2-methylindol-5-yl]prop-2-enoic acid is sourced from PubChem (CID 18926611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).