7-[2-[benzyl(methyl)amino]ethoxy]-4-chloro-N-(N'-methylcarbamimidoyl)-1H-indole-2-carboxamide;hydrochloride

C21H25Cl2N5O2 — CID 67645541

IUPAC7-[2-[benzyl(methyl)amino]ethoxy]-4-chloro-N-(N'-methylcarbamimidoyl)-1H-indole-2-carboxamide;hydrochloride
SMILESC/N=C(\N)NC(=O)c1cc2c(Cl)ccc(OCCN(C)Cc3ccccc3)c2[nH]1.Cl
InChIInChI=1S/C21H24ClN5O2.ClH/c1-24-21(23)26-20(28)17-12-15-16(22)8-9-18(19(15)25-17)29-11-10-27(2)13-14-6-4-3-5-7-14;/h3-9,12,25H,10-11,13H2,1-2H3,(H3,23,24,26,28);1H
InChIKeyBXWHSBYTKNXVHW-UHFFFAOYSA-N
MW450.37 g/mol
LogP3.43
Rot. Bonds7

About 7-[2-[benzyl(methyl)amino]ethoxy]-4-chloro-N-(N'-methylcarbamimidoyl)-1H-indole-2-carboxamide;hydrochloride

7-[2-[benzyl(methyl)amino]ethoxy]-4-chloro-N-(N'-methylcarbamimidoyl)-1H-indole-2-carboxamide;hydrochloride (PubChem CID 67645541) has the molecular formula C21H25Cl2N5O2 and a molecular weight of 450.37 g/mol. Its IUPAC name is 7-[2-[benzyl(methyl)amino]ethoxy]-4-chloro-N-(N'-methylcarbamimidoyl)-1H-indole-2-carboxamide;hydrochloride.

Molecular Properties

Compound Name7-[2-[benzyl(methyl)amino]ethoxy]-4-chloro-N-(N'-methylcarbamimidoyl)-1H-indole-2-carboxamide;hydrochloride
PubChem CID67645541
Molecular FormulaC21H25Cl2N5O2
Molecular Weight450.37 g/mol
Exact Mass449.14
IUPAC Name7-[2-[benzyl(methyl)amino]ethoxy]-4-chloro-N-(N'-methylcarbamimidoyl)-1H-indole-2-carboxamide;hydrochloride
SMILESC/N=C(\N)NC(=O)c1cc2c(Cl)ccc(OCCN(C)Cc3ccccc3)c2[nH]1.Cl
InChIInChI=1S/C21H24ClN5O2.ClH/c1-24-21(23)26-20(28)17-12-15-16(22)8-9-18(19(15)25-17)29-11-10-27(2)13-14-6-4-3-5-7-14;/h3-9,12,25H,10-11,13H2,1-2H3,(H3,23,24,26,28);1H
InChIKeyBXWHSBYTKNXVHW-UHFFFAOYSA-N
XLogP3.43
TPSA95.74 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.37
LogP ≤ 53.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[[4-chloro-2-[(N'-methylcarbamimidoyl)carbamoyl]-1H-indol-7-yl]oxy]acetic acid;hydrochloride
CID 70216301
4-chloro-7-[3-(diethylamino)propoxy]-N-(N'-methylcarbamimidoyl)-1H-indole-2-carboxamide
CID 70218088
7-[4-(aminomethyl)phenoxy]-4-chloro-N-(N'-methylcarbamimidoyl)-1H-indole-2-carboxamide
CID 70213649
7-(3-aminophenoxy)-4-chloro-N-(N'-methylcarbamimidoyl)-1H-indole-2-carboxamide;hydrochloride
CID 70214864
7-[[5-(aminomethyl)-3-pyridinyl]oxy]-4-chloro-N-(N'-methylcarbamimidoyl)-1H-indole-2-carboxamide
CID 70216729
7-[4-[(dimethylamino)methyl]phenoxy]-N-(N'-methylcarbamimidoyl)-4-(trifluoromethyl)-1H-indole-2-carboxamide
CID 70215115
ethyl 4-chloro-7-phenylmethoxy-1H-indole-2-carboxylate
CID 21194186
4-chloro-6-[[2-[(dimethylamino)methyl]phenyl]methoxy]-N-(N'-methylcarbamimidoyl)-1H-indole-2-carboxamide
CID 70213801
N-(N'-methylcarbamimidoyl)-6-phenylmethoxy-1H-indole-2-carboxamide;hydrochloride
CID 70214874
N-benzyl-4-(4-chloro-2,3-dimethylphenoxy)-N-methylbutan-1-amine;oxalic acid
CID 2935170
N-carbamimidoyl-4-chloro-7-(3-hydroxypropoxy)-N-methyl-1H-indole-2-carboxamide;hydrochloride
CID 70213588
N-benzyl-2-[3,4-dichloro-2-[(dimethylamino)methyl]phenoxy]-N-methylethanamine
CID 18933589

Frequently Asked Questions

What is the IUPAC name of 7-[2-[benzyl(methyl)amino]ethoxy]-4-chloro-N-(N'-methylcarbamimidoyl)-1H-indole-2-carboxamide;hydrochloride?
The IUPAC name of 7-[2-[benzyl(methyl)amino]ethoxy]-4-chloro-N-(N'-methylcarbamimidoyl)-1H-indole-2-carboxamide;hydrochloride (CID 67645541) is 7-[2-[benzyl(methyl)amino]ethoxy]-4-chloro-N-(N'-methylcarbamimidoyl)-1H-indole-2-carboxamide;hydrochloride.
What is the SMILES notation for 7-[2-[benzyl(methyl)amino]ethoxy]-4-chloro-N-(N'-methylcarbamimidoyl)-1H-indole-2-carboxamide;hydrochloride?
The canonical SMILES for 7-[2-[benzyl(methyl)amino]ethoxy]-4-chloro-N-(N'-methylcarbamimidoyl)-1H-indole-2-carboxamide;hydrochloride is C/N=C(\N)NC(=O)c1cc2c(Cl)ccc(OCCN(C)Cc3ccccc3)c2[nH]1.Cl.
What is the InChIKey of 7-[2-[benzyl(methyl)amino]ethoxy]-4-chloro-N-(N'-methylcarbamimidoyl)-1H-indole-2-carboxamide;hydrochloride?
The InChIKey is BXWHSBYTKNXVHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClN5O2.ClH/c1-24-21(23)26-20(28)17-12-15-16(22)8-9-18(19(15)25-17)29-11-10-27(2)13-14-6-4-3-5-7-14;/h3-9,12,25H,10-11,13H2,1-2H3,(H3,23,24,26,28);1H.
What are the key properties of 7-[2-[benzyl(methyl)amino]ethoxy]-4-chloro-N-(N'-methylcarbamimidoyl)-1H-indole-2-carboxamide;hydrochloride?
7-[2-[benzyl(methyl)amino]ethoxy]-4-chloro-N-(N'-methylcarbamimidoyl)-1H-indole-2-carboxamide;hydrochloride has a molecular weight of 450.37 g/mol, XLogP of 3.43, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-[benzyl(methyl)amino]ethoxy]-4-chloro-N-(N'-methylcarbamimidoyl)-1H-indole-2-carboxamide;hydrochloride is sourced from PubChem (CID 67645541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).