3-(2-cyclopropylethynyl)-N-(2,5-diaminopentyl)-6-(4-fluorophenyl)-1H-indole-2-carboxamide;dihydrochloride

C25H29Cl2FN4O — CID 154944440

IUPAC3-(2-cyclopropylethynyl)-N-(2,5-diaminopentyl)-6-(4-fluorophenyl)-1H-indole-2-carboxamide;dihydrochloride
SMILESCl.Cl.NCCCC(N)CNC(=O)c1[nH]c2cc(-c3ccc(F)cc3)ccc2c1C#CC1CC1
InChIInChI=1S/C25H27FN4O.2ClH/c26-19-9-6-17(7-10-19)18-8-12-21-22(11-5-16-3-4-16)24(30-23(21)14-18)25(31)29-15-20(28)2-1-13-27;;/h6-10,12,14,16,20,30H,1-4,13,15,27-28H2,(H,29,31);2*1H
InChIKeyXKXLFDDJIZVRCL-UHFFFAOYSA-N
MW491.44 g/mol
LogP4.38
Rot. Bonds7

About 3-(2-cyclopropylethynyl)-N-(2,5-diaminopentyl)-6-(4-fluorophenyl)-1H-indole-2-carboxamide;dihydrochloride

3-(2-cyclopropylethynyl)-N-(2,5-diaminopentyl)-6-(4-fluorophenyl)-1H-indole-2-carboxamide;dihydrochloride (PubChem CID 154944440) has the molecular formula C25H29Cl2FN4O and a molecular weight of 491.44 g/mol. Its IUPAC name is 3-(2-cyclopropylethynyl)-N-(2,5-diaminopentyl)-6-(4-fluorophenyl)-1H-indole-2-carboxamide;dihydrochloride.

Molecular Properties

Compound Name3-(2-cyclopropylethynyl)-N-(2,5-diaminopentyl)-6-(4-fluorophenyl)-1H-indole-2-carboxamide;dihydrochloride
PubChem CID154944440
Molecular FormulaC25H29Cl2FN4O
Molecular Weight491.44 g/mol
Exact Mass490.17
IUPAC Name3-(2-cyclopropylethynyl)-N-(2,5-diaminopentyl)-6-(4-fluorophenyl)-1H-indole-2-carboxamide;dihydrochloride
SMILESCl.Cl.NCCCC(N)CNC(=O)c1[nH]c2cc(-c3ccc(F)cc3)ccc2c1C#CC1CC1
InChIInChI=1S/C25H27FN4O.2ClH/c26-19-9-6-17(7-10-19)18-8-12-21-22(11-5-16-3-4-16)24(30-23(21)14-18)25(31)29-15-20(28)2-1-13-27;;/h6-10,12,14,16,20,30H,1-4,13,15,27-28H2,(H,29,31);2*1H
InChIKeyXKXLFDDJIZVRCL-UHFFFAOYSA-N
XLogP4.38
TPSA96.93 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.44
LogP ≤ 54.38
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(2-cyclopropylethynyl)-N-(2,5-diaminopentyl)-6-(4-fluorophenyl)-1H-indole-2-carboxamide;dihydrochloride?
The IUPAC name of 3-(2-cyclopropylethynyl)-N-(2,5-diaminopentyl)-6-(4-fluorophenyl)-1H-indole-2-carboxamide;dihydrochloride (CID 154944440) is 3-(2-cyclopropylethynyl)-N-(2,5-diaminopentyl)-6-(4-fluorophenyl)-1H-indole-2-carboxamide;dihydrochloride.
What is the SMILES notation for 3-(2-cyclopropylethynyl)-N-(2,5-diaminopentyl)-6-(4-fluorophenyl)-1H-indole-2-carboxamide;dihydrochloride?
The canonical SMILES for 3-(2-cyclopropylethynyl)-N-(2,5-diaminopentyl)-6-(4-fluorophenyl)-1H-indole-2-carboxamide;dihydrochloride is Cl.Cl.NCCCC(N)CNC(=O)c1[nH]c2cc(-c3ccc(F)cc3)ccc2c1C#CC1CC1.
What is the InChIKey of 3-(2-cyclopropylethynyl)-N-(2,5-diaminopentyl)-6-(4-fluorophenyl)-1H-indole-2-carboxamide;dihydrochloride?
The InChIKey is XKXLFDDJIZVRCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27FN4O.2ClH/c26-19-9-6-17(7-10-19)18-8-12-21-22(11-5-16-3-4-16)24(30-23(21)14-18)25(31)29-15-20(28)2-1-13-27;;/h6-10,12,14,16,20,30H,1-4,13,15,27-28H2,(H,29,31);2*1H.
What are the key properties of 3-(2-cyclopropylethynyl)-N-(2,5-diaminopentyl)-6-(4-fluorophenyl)-1H-indole-2-carboxamide;dihydrochloride?
3-(2-cyclopropylethynyl)-N-(2,5-diaminopentyl)-6-(4-fluorophenyl)-1H-indole-2-carboxamide;dihydrochloride has a molecular weight of 491.44 g/mol, XLogP of 4.38, 7 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-cyclopropylethynyl)-N-(2,5-diaminopentyl)-6-(4-fluorophenyl)-1H-indole-2-carboxamide;dihydrochloride is sourced from PubChem (CID 154944440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).