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

C22H24N2O4 — CID 101144396

IUPAC3-[2-(anilinomethyl)prop-2-enyl]-1-methoxycarbonyl-3-methyl-2H-indole-5-carboxylic acid
SMILESC=C(CNc1ccccc1)CC1(C)CN(C(=O)OC)c2ccc(C(=O)O)cc21
InChIInChI=1S/C22H24N2O4/c1-15(13-23-17-7-5-4-6-8-17)12-22(2)14-24(21(27)28-3)19-10-9-16(20(25)26)11-18(19)22/h4-11,23H,1,12-14H2,2-3H3,(H,25,26)
InChIKeyKEPQZQPVIJLIBZ-UHFFFAOYSA-N
MW380.44 g/mol
LogP4.29
Rot. Bonds6

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

3-[2-(anilinomethyl)prop-2-enyl]-1-methoxycarbonyl-3-methyl-2H-indole-5-carboxylic acid (PubChem CID 101144396) has the molecular formula C22H24N2O4 and a molecular weight of 380.44 g/mol. Its IUPAC name is 3-[2-(anilinomethyl)prop-2-enyl]-1-methoxycarbonyl-3-methyl-2H-indole-5-carboxylic acid.

Molecular Properties

Compound Name3-[2-(anilinomethyl)prop-2-enyl]-1-methoxycarbonyl-3-methyl-2H-indole-5-carboxylic acid
PubChem CID101144396
Molecular FormulaC22H24N2O4
Molecular Weight380.44 g/mol
Exact Mass380.17
IUPAC Name3-[2-(anilinomethyl)prop-2-enyl]-1-methoxycarbonyl-3-methyl-2H-indole-5-carboxylic acid
SMILESC=C(CNc1ccccc1)CC1(C)CN(C(=O)OC)c2ccc(C(=O)O)cc21
InChIInChI=1S/C22H24N2O4/c1-15(13-23-17-7-5-4-6-8-17)12-22(2)14-24(21(27)28-3)19-10-9-16(20(25)26)11-18(19)22/h4-11,23H,1,12-14H2,2-3H3,(H,25,26)
InChIKeyKEPQZQPVIJLIBZ-UHFFFAOYSA-N
XLogP4.29
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.44
LogP ≤ 54.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-(anilinomethyl)prop-2-enyl]-1-methoxycarbonyl-3-methyl-2H-indole-5-carboxylic acid?
The IUPAC name of 3-[2-(anilinomethyl)prop-2-enyl]-1-methoxycarbonyl-3-methyl-2H-indole-5-carboxylic acid (CID 101144396) is 3-[2-(anilinomethyl)prop-2-enyl]-1-methoxycarbonyl-3-methyl-2H-indole-5-carboxylic acid.
What is the SMILES notation for 3-[2-(anilinomethyl)prop-2-enyl]-1-methoxycarbonyl-3-methyl-2H-indole-5-carboxylic acid?
The canonical SMILES for 3-[2-(anilinomethyl)prop-2-enyl]-1-methoxycarbonyl-3-methyl-2H-indole-5-carboxylic acid is C=C(CNc1ccccc1)CC1(C)CN(C(=O)OC)c2ccc(C(=O)O)cc21.
What is the InChIKey of 3-[2-(anilinomethyl)prop-2-enyl]-1-methoxycarbonyl-3-methyl-2H-indole-5-carboxylic acid?
The InChIKey is KEPQZQPVIJLIBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O4/c1-15(13-23-17-7-5-4-6-8-17)12-22(2)14-24(21(27)28-3)19-10-9-16(20(25)26)11-18(19)22/h4-11,23H,1,12-14H2,2-3H3,(H,25,26).
What are the key properties of 3-[2-(anilinomethyl)prop-2-enyl]-1-methoxycarbonyl-3-methyl-2H-indole-5-carboxylic acid?
3-[2-(anilinomethyl)prop-2-enyl]-1-methoxycarbonyl-3-methyl-2H-indole-5-carboxylic acid has a molecular weight of 380.44 g/mol, XLogP of 4.29, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(anilinomethyl)prop-2-enyl]-1-methoxycarbonyl-3-methyl-2H-indole-5-carboxylic acid is sourced from PubChem (CID 101144396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).