3-[2-(imidazol-1-ylmethyl)prop-2-enyl]-1-methoxycarbonyl-3-methyl-2H-indole-5-carboxylic acid

C19H21N3O4 — CID 101144399

IUPAC3-[2-(imidazol-1-ylmethyl)prop-2-enyl]-1-methoxycarbonyl-3-methyl-2H-indole-5-carboxylic acid
SMILESC=C(Cn1ccnc1)CC1(C)CN(C(=O)OC)c2ccc(C(=O)O)cc21
InChIInChI=1S/C19H21N3O4/c1-13(10-21-7-6-20-12-21)9-19(2)11-22(18(25)26-3)16-5-4-14(17(23)24)8-15(16)19/h4-8,12H,1,9-11H2,2-3H3,(H,23,24)
InChIKeyJXVQBBTZNTWNAU-UHFFFAOYSA-N
MW355.39 g/mol
LogP3.07
Rot. Bonds5

About 3-[2-(imidazol-1-ylmethyl)prop-2-enyl]-1-methoxycarbonyl-3-methyl-2H-indole-5-carboxylic acid

3-[2-(imidazol-1-ylmethyl)prop-2-enyl]-1-methoxycarbonyl-3-methyl-2H-indole-5-carboxylic acid (PubChem CID 101144399) has the molecular formula C19H21N3O4 and a molecular weight of 355.39 g/mol. Its IUPAC name is 3-[2-(imidazol-1-ylmethyl)prop-2-enyl]-1-methoxycarbonyl-3-methyl-2H-indole-5-carboxylic acid.

Molecular Properties

Compound Name3-[2-(imidazol-1-ylmethyl)prop-2-enyl]-1-methoxycarbonyl-3-methyl-2H-indole-5-carboxylic acid
PubChem CID101144399
Molecular FormulaC19H21N3O4
Molecular Weight355.39 g/mol
Exact Mass355.15
IUPAC Name3-[2-(imidazol-1-ylmethyl)prop-2-enyl]-1-methoxycarbonyl-3-methyl-2H-indole-5-carboxylic acid
SMILESC=C(Cn1ccnc1)CC1(C)CN(C(=O)OC)c2ccc(C(=O)O)cc21
InChIInChI=1S/C19H21N3O4/c1-13(10-21-7-6-20-12-21)9-19(2)11-22(18(25)26-3)16-5-4-14(17(23)24)8-15(16)19/h4-8,12H,1,9-11H2,2-3H3,(H,23,24)
InChIKeyJXVQBBTZNTWNAU-UHFFFAOYSA-N
XLogP3.07
TPSA84.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.39
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(imidazol-1-ylmethyl)prop-2-enyl]-1-methoxycarbonyl-3-methyl-2H-indole-5-carboxylic acid?
The IUPAC name of 3-[2-(imidazol-1-ylmethyl)prop-2-enyl]-1-methoxycarbonyl-3-methyl-2H-indole-5-carboxylic acid (CID 101144399) is 3-[2-(imidazol-1-ylmethyl)prop-2-enyl]-1-methoxycarbonyl-3-methyl-2H-indole-5-carboxylic acid.
What is the SMILES notation for 3-[2-(imidazol-1-ylmethyl)prop-2-enyl]-1-methoxycarbonyl-3-methyl-2H-indole-5-carboxylic acid?
The canonical SMILES for 3-[2-(imidazol-1-ylmethyl)prop-2-enyl]-1-methoxycarbonyl-3-methyl-2H-indole-5-carboxylic acid is C=C(Cn1ccnc1)CC1(C)CN(C(=O)OC)c2ccc(C(=O)O)cc21.
What is the InChIKey of 3-[2-(imidazol-1-ylmethyl)prop-2-enyl]-1-methoxycarbonyl-3-methyl-2H-indole-5-carboxylic acid?
The InChIKey is JXVQBBTZNTWNAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O4/c1-13(10-21-7-6-20-12-21)9-19(2)11-22(18(25)26-3)16-5-4-14(17(23)24)8-15(16)19/h4-8,12H,1,9-11H2,2-3H3,(H,23,24).
What are the key properties of 3-[2-(imidazol-1-ylmethyl)prop-2-enyl]-1-methoxycarbonyl-3-methyl-2H-indole-5-carboxylic acid?
3-[2-(imidazol-1-ylmethyl)prop-2-enyl]-1-methoxycarbonyl-3-methyl-2H-indole-5-carboxylic acid has a molecular weight of 355.39 g/mol, XLogP of 3.07, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(imidazol-1-ylmethyl)prop-2-enyl]-1-methoxycarbonyl-3-methyl-2H-indole-5-carboxylic acid is sourced from PubChem (CID 101144399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).