N-[N'-[3-(dimethylamino)propyl]carbamimidoyl]-4-(trifluoromethyl)-1H-indole-2-carboxamide;hydrochloride

C16H21ClF3N5O — CID 142650473

IUPACN-[N'-[3-(dimethylamino)propyl]carbamimidoyl]-4-(trifluoromethyl)-1H-indole-2-carboxamide;hydrochloride
SMILESCN(C)CCC/N=C(\N)NC(=O)c1cc2c(C(F)(F)F)cccc2[nH]1.Cl
InChIInChI=1S/C16H20F3N5O.ClH/c1-24(2)8-4-7-21-15(20)23-14(25)13-9-10-11(16(17,18)19)5-3-6-12(10)22-13;/h3,5-6,9,22H,4,7-8H2,1-2H3,(H3,20,21,23,25);1H
InChIKeyBZVDIOQBAYWBMU-UHFFFAOYSA-N
MW391.83 g/mol
LogP2.60
Rot. Bonds5

About N-[N'-[3-(dimethylamino)propyl]carbamimidoyl]-4-(trifluoromethyl)-1H-indole-2-carboxamide;hydrochloride

N-[N'-[3-(dimethylamino)propyl]carbamimidoyl]-4-(trifluoromethyl)-1H-indole-2-carboxamide;hydrochloride (PubChem CID 142650473) has the molecular formula C16H21ClF3N5O and a molecular weight of 391.83 g/mol. Its IUPAC name is N-[N'-[3-(dimethylamino)propyl]carbamimidoyl]-4-(trifluoromethyl)-1H-indole-2-carboxamide;hydrochloride.

Molecular Properties

Compound NameN-[N'-[3-(dimethylamino)propyl]carbamimidoyl]-4-(trifluoromethyl)-1H-indole-2-carboxamide;hydrochloride
PubChem CID142650473
Molecular FormulaC16H21ClF3N5O
Molecular Weight391.83 g/mol
Exact Mass391.14
IUPAC NameN-[N'-[3-(dimethylamino)propyl]carbamimidoyl]-4-(trifluoromethyl)-1H-indole-2-carboxamide;hydrochloride
SMILESCN(C)CCC/N=C(\N)NC(=O)c1cc2c(C(F)(F)F)cccc2[nH]1.Cl
InChIInChI=1S/C16H20F3N5O.ClH/c1-24(2)8-4-7-21-15(20)23-14(25)13-9-10-11(16(17,18)19)5-3-6-12(10)22-13;/h3,5-6,9,22H,4,7-8H2,1-2H3,(H3,20,21,23,25);1H
InChIKeyBZVDIOQBAYWBMU-UHFFFAOYSA-N
XLogP2.60
TPSA86.51 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.83
LogP ≤ 52.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N-[N'-(3-aminopropyl)carbamimidoyl]-4-(trifluoromethyl)-1H-indole-2-carboxamide;hydrochloride
CID 67846222
N-[N'-[3-(dimethylamino)propyl]carbamimidoyl]-1H-indole-2-carboxamide;dihydrochloride
CID 70216341
4-chloro-N-[N'-(3-hydroxypropyl)carbamimidoyl]-1H-indole-2-carboxamide;hydrochloride
CID 70214924
4-chloro-N-[N'-(4-hydroxybutyl)carbamimidoyl]-1H-indole-2-carboxamide
CID 70218084
N-[N'-(3-aminopropyl)carbamimidoyl]-1H-indole-2-carboxamide;dihydrochloride
CID 70216346
4-(aminomethyl)-N-(N'-methylcarbamimidoyl)-1H-indole-2-carboxamide
CID 67645266
N-[N'-[[3-(aminomethyl)phenyl]methoxy]carbamimidoyl]-N-methyl-4-(trifluoromethyl)-1H-indole-2-carboxamide
CID 57185770
N-(N'-propylcarbamimidoyl)-1H-indole-2-carboxamide
CID 70213587
6-[2-(aminomethyl)phenoxy]-N-(N'-methylcarbamimidoyl)-4-(trifluoromethyl)-1H-indole-2-carboxamide
CID 70218110
tert-butyl N-[3-[[amino-(1H-indole-2-carbonylamino)methylidene]amino]propyl]carbamate;hydrochloride
CID 70216919
7-[4-[(dimethylamino)methyl]phenoxy]-N-(N'-methylcarbamimidoyl)-4-(trifluoromethyl)-1H-indole-2-carboxamide
CID 70215115
N-[N'-(2-aminoethyl)carbamimidoyl]-1H-indole-2-carboxamide
CID 67645013

Frequently Asked Questions

What is the IUPAC name of N-[N'-[3-(dimethylamino)propyl]carbamimidoyl]-4-(trifluoromethyl)-1H-indole-2-carboxamide;hydrochloride?
The IUPAC name of N-[N'-[3-(dimethylamino)propyl]carbamimidoyl]-4-(trifluoromethyl)-1H-indole-2-carboxamide;hydrochloride (CID 142650473) is N-[N'-[3-(dimethylamino)propyl]carbamimidoyl]-4-(trifluoromethyl)-1H-indole-2-carboxamide;hydrochloride.
What is the SMILES notation for N-[N'-[3-(dimethylamino)propyl]carbamimidoyl]-4-(trifluoromethyl)-1H-indole-2-carboxamide;hydrochloride?
The canonical SMILES for N-[N'-[3-(dimethylamino)propyl]carbamimidoyl]-4-(trifluoromethyl)-1H-indole-2-carboxamide;hydrochloride is CN(C)CCC/N=C(\N)NC(=O)c1cc2c(C(F)(F)F)cccc2[nH]1.Cl.
What is the InChIKey of N-[N'-[3-(dimethylamino)propyl]carbamimidoyl]-4-(trifluoromethyl)-1H-indole-2-carboxamide;hydrochloride?
The InChIKey is BZVDIOQBAYWBMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20F3N5O.ClH/c1-24(2)8-4-7-21-15(20)23-14(25)13-9-10-11(16(17,18)19)5-3-6-12(10)22-13;/h3,5-6,9,22H,4,7-8H2,1-2H3,(H3,20,21,23,25);1H.
What are the key properties of N-[N'-[3-(dimethylamino)propyl]carbamimidoyl]-4-(trifluoromethyl)-1H-indole-2-carboxamide;hydrochloride?
N-[N'-[3-(dimethylamino)propyl]carbamimidoyl]-4-(trifluoromethyl)-1H-indole-2-carboxamide;hydrochloride has a molecular weight of 391.83 g/mol, XLogP of 2.60, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[N'-[3-(dimethylamino)propyl]carbamimidoyl]-4-(trifluoromethyl)-1H-indole-2-carboxamide;hydrochloride is sourced from PubChem (CID 142650473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).