ethyl 1-(1H-indole-2-carbonyl)piperidine-4-carboxylate;1H-indole-2-carboxylic acid

C26H27N3O5 — CID 71089865

IUPACethyl 1-(1H-indole-2-carbonyl)piperidine-4-carboxylate;1H-indole-2-carboxylic acid
SMILESCCOC(=O)C1CCN(C(=O)c2cc3ccccc3[nH]2)CC1.O=C(O)c1cc2ccccc2[nH]1
InChIInChI=1S/C17H20N2O3.C9H7NO2/c1-2-22-17(21)12-7-9-19(10-8-12)16(20)15-11-13-5-3-4-6-14(13)18-15;11-9(12)8-5-6-3-1-2-4-7(6)10-8/h3-6,11-12,18H,2,7-10H2,1H3;1-5,10H,(H,11,12)
InChIKeyDIIPWWVPNZUITE-UHFFFAOYSA-N
MW461.52 g/mol
LogP4.45
Rot. Bonds4

About ethyl 1-(1H-indole-2-carbonyl)piperidine-4-carboxylate;1H-indole-2-carboxylic acid

ethyl 1-(1H-indole-2-carbonyl)piperidine-4-carboxylate;1H-indole-2-carboxylic acid (PubChem CID 71089865) has the molecular formula C26H27N3O5 and a molecular weight of 461.52 g/mol. Its IUPAC name is ethyl 1-(1H-indole-2-carbonyl)piperidine-4-carboxylate;1H-indole-2-carboxylic acid.

Molecular Properties

Compound Nameethyl 1-(1H-indole-2-carbonyl)piperidine-4-carboxylate;1H-indole-2-carboxylic acid
PubChem CID71089865
Molecular FormulaC26H27N3O5
Molecular Weight461.52 g/mol
Exact Mass461.20
IUPAC Nameethyl 1-(1H-indole-2-carbonyl)piperidine-4-carboxylate;1H-indole-2-carboxylic acid
SMILESCCOC(=O)C1CCN(C(=O)c2cc3ccccc3[nH]2)CC1.O=C(O)c1cc2ccccc2[nH]1
InChIInChI=1S/C17H20N2O3.C9H7NO2/c1-2-22-17(21)12-7-9-19(10-8-12)16(20)15-11-13-5-3-4-6-14(13)18-15;11-9(12)8-5-6-3-1-2-4-7(6)10-8/h3-6,11-12,18H,2,7-10H2,1H3;1-5,10H,(H,11,12)
InChIKeyDIIPWWVPNZUITE-UHFFFAOYSA-N
XLogP4.45
TPSA115.49 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.52
LogP ≤ 54.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze ethyl 1-(1H-indole-2-carbonyl)piperidine-4-carboxylate;1H-indole-2-carboxylic 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 ethyl 1-(1H-indole-2-carbonyl)piperidine-4-carboxylate;1H-indole-2-carboxylic acid?
The IUPAC name of ethyl 1-(1H-indole-2-carbonyl)piperidine-4-carboxylate;1H-indole-2-carboxylic acid (CID 71089865) is ethyl 1-(1H-indole-2-carbonyl)piperidine-4-carboxylate;1H-indole-2-carboxylic acid.
What is the SMILES notation for ethyl 1-(1H-indole-2-carbonyl)piperidine-4-carboxylate;1H-indole-2-carboxylic acid?
The canonical SMILES for ethyl 1-(1H-indole-2-carbonyl)piperidine-4-carboxylate;1H-indole-2-carboxylic acid is CCOC(=O)C1CCN(C(=O)c2cc3ccccc3[nH]2)CC1.O=C(O)c1cc2ccccc2[nH]1.
What is the InChIKey of ethyl 1-(1H-indole-2-carbonyl)piperidine-4-carboxylate;1H-indole-2-carboxylic acid?
The InChIKey is DIIPWWVPNZUITE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O3.C9H7NO2/c1-2-22-17(21)12-7-9-19(10-8-12)16(20)15-11-13-5-3-4-6-14(13)18-15;11-9(12)8-5-6-3-1-2-4-7(6)10-8/h3-6,11-12,18H,2,7-10H2,1H3;1-5,10H,(H,11,12).
What are the key properties of ethyl 1-(1H-indole-2-carbonyl)piperidine-4-carboxylate;1H-indole-2-carboxylic acid?
ethyl 1-(1H-indole-2-carbonyl)piperidine-4-carboxylate;1H-indole-2-carboxylic acid has a molecular weight of 461.52 g/mol, XLogP of 4.45, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(1H-indole-2-carbonyl)piperidine-4-carboxylate;1H-indole-2-carboxylic acid is sourced from PubChem (CID 71089865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).