(E)-3-(2,7-dimethyl-1H-indol-3-yl)-4-methylpent-2-enoic acid

C16H19NO2 — CID 82279157

IUPAC(E)-3-(2,7-dimethyl-1H-indol-3-yl)-4-methylpent-2-enoic acid
SMILESCc1[nH]c2c(C)cccc2c1/C(=C/C(=O)O)C(C)C
InChIInChI=1S/C16H19NO2/c1-9(2)13(8-14(18)19)15-11(4)17-16-10(3)6-5-7-12(15)16/h5-9,17H,1-4H3,(H,18,19)/b13-8+
InChIKeyKOQKAEWEZARHAQ-MDWZMJQESA-N
MW257.33 g/mol
LogP3.91
Rot. Bonds3

About (E)-3-(2,7-dimethyl-1H-indol-3-yl)-4-methylpent-2-enoic acid

(E)-3-(2,7-dimethyl-1H-indol-3-yl)-4-methylpent-2-enoic acid (PubChem CID 82279157) has the molecular formula C16H19NO2 and a molecular weight of 257.33 g/mol. Its IUPAC name is (E)-3-(2,7-dimethyl-1H-indol-3-yl)-4-methylpent-2-enoic acid.

Molecular Properties

Compound Name(E)-3-(2,7-dimethyl-1H-indol-3-yl)-4-methylpent-2-enoic acid
PubChem CID82279157
Molecular FormulaC16H19NO2
Molecular Weight257.33 g/mol
Exact Mass257.14
IUPAC Name(E)-3-(2,7-dimethyl-1H-indol-3-yl)-4-methylpent-2-enoic acid
SMILESCc1[nH]c2c(C)cccc2c1/C(=C/C(=O)O)C(C)C
InChIInChI=1S/C16H19NO2/c1-9(2)13(8-14(18)19)15-11(4)17-16-10(3)6-5-7-12(15)16/h5-9,17H,1-4H3,(H,18,19)/b13-8+
InChIKeyKOQKAEWEZARHAQ-MDWZMJQESA-N
XLogP3.91
TPSA53.09 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.33
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-3-(2,7-dimethyl-1H-indol-3-yl)-4-methylpent-2-enoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2,7-dimethyl-1H-indol-3-yl)-4-methylpent-2-enoic acid?
The IUPAC name of (E)-3-(2,7-dimethyl-1H-indol-3-yl)-4-methylpent-2-enoic acid (CID 82279157) is (E)-3-(2,7-dimethyl-1H-indol-3-yl)-4-methylpent-2-enoic acid.
What is the SMILES notation for (E)-3-(2,7-dimethyl-1H-indol-3-yl)-4-methylpent-2-enoic acid?
The canonical SMILES for (E)-3-(2,7-dimethyl-1H-indol-3-yl)-4-methylpent-2-enoic acid is Cc1[nH]c2c(C)cccc2c1/C(=C/C(=O)O)C(C)C.
What is the InChIKey of (E)-3-(2,7-dimethyl-1H-indol-3-yl)-4-methylpent-2-enoic acid?
The InChIKey is KOQKAEWEZARHAQ-MDWZMJQESA-N. The full InChI is InChI=1S/C16H19NO2/c1-9(2)13(8-14(18)19)15-11(4)17-16-10(3)6-5-7-12(15)16/h5-9,17H,1-4H3,(H,18,19)/b13-8+.
What are the key properties of (E)-3-(2,7-dimethyl-1H-indol-3-yl)-4-methylpent-2-enoic acid?
(E)-3-(2,7-dimethyl-1H-indol-3-yl)-4-methylpent-2-enoic acid has a molecular weight of 257.33 g/mol, XLogP of 3.91, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2,7-dimethyl-1H-indol-3-yl)-4-methylpent-2-enoic acid is sourced from PubChem (CID 82279157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).