7-(3-aminophenoxy)-4-chloro-N-(N'-methylcarbamimidoyl)-1H-indole-2-carboxamide;hydrochloride

C17H17Cl2N5O2 — CID 70214864

IUPAC7-(3-aminophenoxy)-4-chloro-N-(N'-methylcarbamimidoyl)-1H-indole-2-carboxamide;hydrochloride
SMILESC/N=C(\N)NC(=O)c1cc2c(Cl)ccc(Oc3cccc(N)c3)c2[nH]1.Cl
InChIInChI=1S/C17H16ClN5O2.ClH/c1-21-17(20)23-16(24)13-8-11-12(18)5-6-14(15(11)22-13)25-10-4-2-3-9(19)7-10;/h2-8,22H,19H2,1H3,(H3,20,21,23,24);1H
InChIKeyNPZWTHOZNIFIDT-UHFFFAOYSA-N
MW394.26 g/mol
LogP3.29
Rot. Bonds3

About 7-(3-aminophenoxy)-4-chloro-N-(N'-methylcarbamimidoyl)-1H-indole-2-carboxamide;hydrochloride

7-(3-aminophenoxy)-4-chloro-N-(N'-methylcarbamimidoyl)-1H-indole-2-carboxamide;hydrochloride (PubChem CID 70214864) has the molecular formula C17H17Cl2N5O2 and a molecular weight of 394.26 g/mol. Its IUPAC name is 7-(3-aminophenoxy)-4-chloro-N-(N'-methylcarbamimidoyl)-1H-indole-2-carboxamide;hydrochloride.

Molecular Properties

Compound Name7-(3-aminophenoxy)-4-chloro-N-(N'-methylcarbamimidoyl)-1H-indole-2-carboxamide;hydrochloride
PubChem CID70214864
Molecular FormulaC17H17Cl2N5O2
Molecular Weight394.26 g/mol
Exact Mass393.08
IUPAC Name7-(3-aminophenoxy)-4-chloro-N-(N'-methylcarbamimidoyl)-1H-indole-2-carboxamide;hydrochloride
SMILESC/N=C(\N)NC(=O)c1cc2c(Cl)ccc(Oc3cccc(N)c3)c2[nH]1.Cl
InChIInChI=1S/C17H16ClN5O2.ClH/c1-21-17(20)23-16(24)13-8-11-12(18)5-6-14(15(11)22-13)25-10-4-2-3-9(19)7-10;/h2-8,22H,19H2,1H3,(H3,20,21,23,24);1H
InChIKeyNPZWTHOZNIFIDT-UHFFFAOYSA-N
XLogP3.29
TPSA118.52 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.26
LogP ≤ 53.29
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

7-[4-(aminomethyl)phenoxy]-4-chloro-N-(N'-methylcarbamimidoyl)-1H-indole-2-carboxamide
CID 70213649
4-chloro-7-[4-[(dimethylamino)methyl]phenoxy]-N-(N'-methylcarbamimidoyl)-1H-indole-2-carboxamide
CID 70216682
7-[[5-(aminomethyl)-3-pyridinyl]oxy]-4-chloro-N-(N'-methylcarbamimidoyl)-1H-indole-2-carboxamide
CID 70216729
4-chloro-7-[5-[(dimethylamino)methyl]thiophen-2-yl]oxy-N-(N'-methylcarbamimidoyl)-1H-indole-2-carboxamide
CID 70216746
4-chloro-N-(N'-methylcarbamimidoyl)-7-[(4-nitro-2-pyridinyl)oxy]-1H-indole-2-carboxamide
CID 70213650
4-chloro-7-[3-(diethylamino)propoxy]-N-(N'-methylcarbamimidoyl)-1H-indole-2-carboxamide
CID 70218088
N-(N'-methylcarbamimidoyl)-7-pyridin-3-yloxy-4-(trifluoromethyl)-1H-indole-2-carboxamide
CID 70218015
6-[(3-aminophenyl)methoxy]-4-chloro-N-(N'-methylcarbamimidoyl)-1H-indole-2-carboxamide
CID 70216318
7-[4-(aminomethyl)phenoxy]-N-(N'-methylcarbamimidoyl)-1H-indole-2-carboxamide
CID 70213833
6-[(2-amino-4-pyridinyl)oxy]-4-chloro-N-(N'-methylcarbamimidoyl)-1H-indole-2-carboxamide
CID 70215071
6-[4-(aminomethyl)phenoxy]-4-chloro-N-(N'-methylcarbamimidoyl)-1H-indole-2-carboxamide
CID 70215578
N-(N'-methylcarbamimidoyl)-7-[4-(piperidin-1-ylmethyl)phenoxy]-1H-indole-2-carboxamide
CID 70214887

Frequently Asked Questions

What is the IUPAC name of 7-(3-aminophenoxy)-4-chloro-N-(N'-methylcarbamimidoyl)-1H-indole-2-carboxamide;hydrochloride?
The IUPAC name of 7-(3-aminophenoxy)-4-chloro-N-(N'-methylcarbamimidoyl)-1H-indole-2-carboxamide;hydrochloride (CID 70214864) is 7-(3-aminophenoxy)-4-chloro-N-(N'-methylcarbamimidoyl)-1H-indole-2-carboxamide;hydrochloride.
What is the SMILES notation for 7-(3-aminophenoxy)-4-chloro-N-(N'-methylcarbamimidoyl)-1H-indole-2-carboxamide;hydrochloride?
The canonical SMILES for 7-(3-aminophenoxy)-4-chloro-N-(N'-methylcarbamimidoyl)-1H-indole-2-carboxamide;hydrochloride is C/N=C(\N)NC(=O)c1cc2c(Cl)ccc(Oc3cccc(N)c3)c2[nH]1.Cl.
What is the InChIKey of 7-(3-aminophenoxy)-4-chloro-N-(N'-methylcarbamimidoyl)-1H-indole-2-carboxamide;hydrochloride?
The InChIKey is NPZWTHOZNIFIDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClN5O2.ClH/c1-21-17(20)23-16(24)13-8-11-12(18)5-6-14(15(11)22-13)25-10-4-2-3-9(19)7-10;/h2-8,22H,19H2,1H3,(H3,20,21,23,24);1H.
What are the key properties of 7-(3-aminophenoxy)-4-chloro-N-(N'-methylcarbamimidoyl)-1H-indole-2-carboxamide;hydrochloride?
7-(3-aminophenoxy)-4-chloro-N-(N'-methylcarbamimidoyl)-1H-indole-2-carboxamide;hydrochloride has a molecular weight of 394.26 g/mol, XLogP of 3.29, 3 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(3-aminophenoxy)-4-chloro-N-(N'-methylcarbamimidoyl)-1H-indole-2-carboxamide;hydrochloride is sourced from PubChem (CID 70214864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).