2-[[4-chloro-2-[(N'-methylcarbamimidoyl)carbamoyl]-1H-indol-7-yl]oxy]acetic acid;hydrochloride

C13H14Cl2N4O4 — CID 70216301

IUPAC2-[[4-chloro-2-[(N'-methylcarbamimidoyl)carbamoyl]-1H-indol-7-yl]oxy]acetic acid;hydrochloride
SMILESC/N=C(\N)NC(=O)c1cc2c(Cl)ccc(OCC(=O)O)c2[nH]1.Cl
InChIInChI=1S/C13H13ClN4O4.ClH/c1-16-13(15)18-12(21)8-4-6-7(14)2-3-9(11(6)17-8)22-5-10(19)20;/h2-4,17H,5H2,1H3,(H,19,20)(H3,15,16,18,21);1H
InChIKeyYILGKKIJVACWQV-UHFFFAOYSA-N
MW361.19 g/mol
LogP1.38
Rot. Bonds4

About 2-[[4-chloro-2-[(N'-methylcarbamimidoyl)carbamoyl]-1H-indol-7-yl]oxy]acetic acid;hydrochloride

2-[[4-chloro-2-[(N'-methylcarbamimidoyl)carbamoyl]-1H-indol-7-yl]oxy]acetic acid;hydrochloride (PubChem CID 70216301) has the molecular formula C13H14Cl2N4O4 and a molecular weight of 361.19 g/mol. Its IUPAC name is 2-[[4-chloro-2-[(N'-methylcarbamimidoyl)carbamoyl]-1H-indol-7-yl]oxy]acetic acid;hydrochloride.

Molecular Properties

Compound Name2-[[4-chloro-2-[(N'-methylcarbamimidoyl)carbamoyl]-1H-indol-7-yl]oxy]acetic acid;hydrochloride
PubChem CID70216301
Molecular FormulaC13H14Cl2N4O4
Molecular Weight361.19 g/mol
Exact Mass360.04
IUPAC Name2-[[4-chloro-2-[(N'-methylcarbamimidoyl)carbamoyl]-1H-indol-7-yl]oxy]acetic acid;hydrochloride
SMILESC/N=C(\N)NC(=O)c1cc2c(Cl)ccc(OCC(=O)O)c2[nH]1.Cl
InChIInChI=1S/C13H13ClN4O4.ClH/c1-16-13(15)18-12(21)8-4-6-7(14)2-3-9(11(6)17-8)22-5-10(19)20;/h2-4,17H,5H2,1H3,(H,19,20)(H3,15,16,18,21);1H
InChIKeyYILGKKIJVACWQV-UHFFFAOYSA-N
XLogP1.38
TPSA129.80 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.19
LogP ≤ 51.38
H-Bond Donors ≤ 54
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

7-[2-[benzyl(methyl)amino]ethoxy]-4-chloro-N-(N'-methylcarbamimidoyl)-1H-indole-2-carboxamide;hydrochloride
CID 67645541
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
4-chloro-7-[5-[(dimethylamino)methyl]thiophen-2-yl]oxy-N-(N'-methylcarbamimidoyl)-1H-indole-2-carboxamide
CID 70216746
7-[[5-(aminomethyl)-3-pyridinyl]oxy]-4-chloro-N-(N'-methylcarbamimidoyl)-1H-indole-2-carboxamide
CID 70216729
7-(3-aminopropoxy)-N-(N'-methylcarbamimidoyl)-4-propan-2-yloxy-1H-indole-2-carboxamide;dihydrochloride
CID 70216450
6-[4-(aminomethyl)phenoxy]-4-chloro-N-(N'-methylcarbamimidoyl)-1H-indole-2-carboxamide
CID 70215578
6-(4-aminophenoxy)-4-chloro-N-(N'-methylcarbamimidoyl)-1H-indole-2-carboxamide
CID 70217817
ethyl 4-chloro-7-phenylmethoxy-1H-indole-2-carboxylate
CID 21194186
7-[4-[(dimethylamino)methyl]phenoxy]-N-(N'-methylcarbamimidoyl)-4-(trifluoromethyl)-1H-indole-2-carboxamide
CID 70215115
N-(N'-methylcarbamimidoyl)-7-pyridin-3-yloxy-4-(trifluoromethyl)-1H-indole-2-carboxamide
CID 70218015

Frequently Asked Questions

What is the IUPAC name of 2-[[4-chloro-2-[(N'-methylcarbamimidoyl)carbamoyl]-1H-indol-7-yl]oxy]acetic acid;hydrochloride?
The IUPAC name of 2-[[4-chloro-2-[(N'-methylcarbamimidoyl)carbamoyl]-1H-indol-7-yl]oxy]acetic acid;hydrochloride (CID 70216301) is 2-[[4-chloro-2-[(N'-methylcarbamimidoyl)carbamoyl]-1H-indol-7-yl]oxy]acetic acid;hydrochloride.
What is the SMILES notation for 2-[[4-chloro-2-[(N'-methylcarbamimidoyl)carbamoyl]-1H-indol-7-yl]oxy]acetic acid;hydrochloride?
The canonical SMILES for 2-[[4-chloro-2-[(N'-methylcarbamimidoyl)carbamoyl]-1H-indol-7-yl]oxy]acetic acid;hydrochloride is C/N=C(\N)NC(=O)c1cc2c(Cl)ccc(OCC(=O)O)c2[nH]1.Cl.
What is the InChIKey of 2-[[4-chloro-2-[(N'-methylcarbamimidoyl)carbamoyl]-1H-indol-7-yl]oxy]acetic acid;hydrochloride?
The InChIKey is YILGKKIJVACWQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClN4O4.ClH/c1-16-13(15)18-12(21)8-4-6-7(14)2-3-9(11(6)17-8)22-5-10(19)20;/h2-4,17H,5H2,1H3,(H,19,20)(H3,15,16,18,21);1H.
What are the key properties of 2-[[4-chloro-2-[(N'-methylcarbamimidoyl)carbamoyl]-1H-indol-7-yl]oxy]acetic acid;hydrochloride?
2-[[4-chloro-2-[(N'-methylcarbamimidoyl)carbamoyl]-1H-indol-7-yl]oxy]acetic acid;hydrochloride has a molecular weight of 361.19 g/mol, XLogP of 1.38, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-chloro-2-[(N'-methylcarbamimidoyl)carbamoyl]-1H-indol-7-yl]oxy]acetic acid;hydrochloride is sourced from PubChem (CID 70216301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).