ethyl 7-[2-[[5-(4-methylphenyl)-3-pyridinyl]methylamino]ethoxy]-1H-indole-2-carboxylate;dihydrochloride

C26H29Cl2N3O3 — CID 10207297

IUPACethyl 7-[2-[[5-(4-methylphenyl)-3-pyridinyl]methylamino]ethoxy]-1H-indole-2-carboxylate;dihydrochloride
SMILESCCOC(=O)c1cc2cccc(OCCNCc3cncc(-c4ccc(C)cc4)c3)c2[nH]1.Cl.Cl
InChIInChI=1S/C26H27N3O3.2ClH/c1-3-31-26(30)23-14-21-5-4-6-24(25(21)29-23)32-12-11-27-15-19-13-22(17-28-16-19)20-9-7-18(2)8-10-20;;/h4-10,13-14,16-17,27,29H,3,11-12,15H2,1-2H3;2*1H
InChIKeyKPGOJJUKRZMDEX-UHFFFAOYSA-N
MW502.44 g/mol
LogP5.73
Rot. Bonds9

About ethyl 7-[2-[[5-(4-methylphenyl)-3-pyridinyl]methylamino]ethoxy]-1H-indole-2-carboxylate;dihydrochloride

ethyl 7-[2-[[5-(4-methylphenyl)-3-pyridinyl]methylamino]ethoxy]-1H-indole-2-carboxylate;dihydrochloride (PubChem CID 10207297) has the molecular formula C26H29Cl2N3O3 and a molecular weight of 502.44 g/mol. Its IUPAC name is ethyl 7-[2-[[5-(4-methylphenyl)-3-pyridinyl]methylamino]ethoxy]-1H-indole-2-carboxylate;dihydrochloride.

Molecular Properties

Compound Nameethyl 7-[2-[[5-(4-methylphenyl)-3-pyridinyl]methylamino]ethoxy]-1H-indole-2-carboxylate;dihydrochloride
PubChem CID10207297
Molecular FormulaC26H29Cl2N3O3
Molecular Weight502.44 g/mol
Exact Mass501.16
IUPAC Nameethyl 7-[2-[[5-(4-methylphenyl)-3-pyridinyl]methylamino]ethoxy]-1H-indole-2-carboxylate;dihydrochloride
SMILESCCOC(=O)c1cc2cccc(OCCNCc3cncc(-c4ccc(C)cc4)c3)c2[nH]1.Cl.Cl
InChIInChI=1S/C26H27N3O3.2ClH/c1-3-31-26(30)23-14-21-5-4-6-24(25(21)29-23)32-12-11-27-15-19-13-22(17-28-16-19)20-9-7-18(2)8-10-20;;/h4-10,13-14,16-17,27,29H,3,11-12,15H2,1-2H3;2*1H
InChIKeyKPGOJJUKRZMDEX-UHFFFAOYSA-N
XLogP5.73
TPSA76.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.44
LogP ≤ 55.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl 7-[2-[[5-(4-methylphenyl)-3-pyridinyl]methylamino]ethoxy]-1H-indole-2-carboxylate;dihydrochloride 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 7-[2-[[5-(4-methylphenyl)-3-pyridinyl]methylamino]ethoxy]-1H-indole-2-carboxylate;dihydrochloride?
The IUPAC name of ethyl 7-[2-[[5-(4-methylphenyl)-3-pyridinyl]methylamino]ethoxy]-1H-indole-2-carboxylate;dihydrochloride (CID 10207297) is ethyl 7-[2-[[5-(4-methylphenyl)-3-pyridinyl]methylamino]ethoxy]-1H-indole-2-carboxylate;dihydrochloride.
What is the SMILES notation for ethyl 7-[2-[[5-(4-methylphenyl)-3-pyridinyl]methylamino]ethoxy]-1H-indole-2-carboxylate;dihydrochloride?
The canonical SMILES for ethyl 7-[2-[[5-(4-methylphenyl)-3-pyridinyl]methylamino]ethoxy]-1H-indole-2-carboxylate;dihydrochloride is CCOC(=O)c1cc2cccc(OCCNCc3cncc(-c4ccc(C)cc4)c3)c2[nH]1.Cl.Cl.
What is the InChIKey of ethyl 7-[2-[[5-(4-methylphenyl)-3-pyridinyl]methylamino]ethoxy]-1H-indole-2-carboxylate;dihydrochloride?
The InChIKey is KPGOJJUKRZMDEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N3O3.2ClH/c1-3-31-26(30)23-14-21-5-4-6-24(25(21)29-23)32-12-11-27-15-19-13-22(17-28-16-19)20-9-7-18(2)8-10-20;;/h4-10,13-14,16-17,27,29H,3,11-12,15H2,1-2H3;2*1H.
What are the key properties of ethyl 7-[2-[[5-(4-methylphenyl)-3-pyridinyl]methylamino]ethoxy]-1H-indole-2-carboxylate;dihydrochloride?
ethyl 7-[2-[[5-(4-methylphenyl)-3-pyridinyl]methylamino]ethoxy]-1H-indole-2-carboxylate;dihydrochloride has a molecular weight of 502.44 g/mol, XLogP of 5.73, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-[2-[[5-(4-methylphenyl)-3-pyridinyl]methylamino]ethoxy]-1H-indole-2-carboxylate;dihydrochloride is sourced from PubChem (CID 10207297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).