7-[4-(aminomethyl)phenoxy]-N-carbamimidoyl-4-chloro-N-methyl-1H-indole-2-carboxamide;dihydrochloride

C18H20Cl3N5O2 — CID 70213647

IUPAC7-[4-(aminomethyl)phenoxy]-N-carbamimidoyl-4-chloro-N-methyl-1H-indole-2-carboxamide;dihydrochloride
SMILESCl.Cl.[H]/N=C(\N)N(C)C(=O)c1cc2c(Cl)ccc(Oc3ccc(CN)cc3)c2[nH]1
InChIInChI=1S/C18H18ClN5O2.2ClH/c1-24(18(21)22)17(25)14-8-12-13(19)6-7-15(16(12)23-14)26-11-4-2-10(9-20)3-5-11;;/h2-8,23H,9,20H2,1H3,(H3,21,22);2*1H
InChIKeyMHYGTRPXRAKLGN-UHFFFAOYSA-N
MW444.75 g/mol
LogP3.88
Rot. Bonds4

About 7-[4-(aminomethyl)phenoxy]-N-carbamimidoyl-4-chloro-N-methyl-1H-indole-2-carboxamide;dihydrochloride

7-[4-(aminomethyl)phenoxy]-N-carbamimidoyl-4-chloro-N-methyl-1H-indole-2-carboxamide;dihydrochloride (PubChem CID 70213647) has the molecular formula C18H20Cl3N5O2 and a molecular weight of 444.75 g/mol. Its IUPAC name is 7-[4-(aminomethyl)phenoxy]-N-carbamimidoyl-4-chloro-N-methyl-1H-indole-2-carboxamide;dihydrochloride.

Molecular Properties

Compound Name7-[4-(aminomethyl)phenoxy]-N-carbamimidoyl-4-chloro-N-methyl-1H-indole-2-carboxamide;dihydrochloride
PubChem CID70213647
Molecular FormulaC18H20Cl3N5O2
Molecular Weight444.75 g/mol
Exact Mass443.07
IUPAC Name7-[4-(aminomethyl)phenoxy]-N-carbamimidoyl-4-chloro-N-methyl-1H-indole-2-carboxamide;dihydrochloride
SMILESCl.Cl.[H]/N=C(\N)N(C)C(=O)c1cc2c(Cl)ccc(Oc3ccc(CN)cc3)c2[nH]1
InChIInChI=1S/C18H18ClN5O2.2ClH/c1-24(18(21)22)17(25)14-8-12-13(19)6-7-15(16(12)23-14)26-11-4-2-10(9-20)3-5-11;;/h2-8,23H,9,20H2,1H3,(H3,21,22);2*1H
InChIKeyMHYGTRPXRAKLGN-UHFFFAOYSA-N
XLogP3.88
TPSA121.22 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.75
LogP ≤ 53.88
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-amino-4-pyridinyl)oxy]-N-carbamimidoyl-4-chloro-N-methyl-1H-indole-2-carboxamide
CID 54461079
N-carbamimidoyl-4-chloro-7-(3-hydroxypropoxy)-N-methyl-1H-indole-2-carboxamide;hydrochloride
CID 70213588
N-carbamimidoyl-4-chloro-N-methyl-7-thiophen-2-yloxy-1H-indole-2-carboxamide
CID 54087363
N-carbamimidoyl-4-chloro-7-[5-[(dimethylamino)methyl]thiophen-2-yl]oxy-N-methyl-1H-indole-2-carboxamide
CID 70216739
7-[4-(aminomethyl)phenoxy]-4-chloro-N-(N'-methylcarbamimidoyl)-1H-indole-2-carboxamide
CID 70213649
7-[[5-(aminomethyl)-3-pyridinyl]oxy]-N-carbamimidoyl-N-methyl-1H-indole-2-carboxamide
CID 70215700
N-carbamimidoyl-7-[[5-[(dimethylamino)methyl]-3-pyridinyl]oxy]-N-methyl-4-(trifluoromethyl)-1H-indole-2-carboxamide
CID 70213784
7-(3-aminopropoxy)-N-carbamimidoyl-N,4-dimethyl-1H-indole-2-carboxamide;dihydrochloride
CID 70217829
N-carbamimidoyl-4-chloro-6-[4-(diethylaminomethyl)phenoxy]-N-methyl-1H-indole-2-carboxamide
CID 54157917
N-carbamimidoyl-7-chloro-N-methyl-1H-indole-2-carboxamide
CID 54494173
4-chloro-7-[4-[(dimethylamino)methyl]phenoxy]-N-(N'-methylcarbamimidoyl)-1H-indole-2-carboxamide
CID 70216682
N-carbamimidoyl-7-[3-(dimethylamino)propoxy]-N-methyl-4-(trifluoromethyl)-1H-indole-2-carboxamide;dihydrochloride
CID 70216179

Frequently Asked Questions

What is the IUPAC name of 7-[4-(aminomethyl)phenoxy]-N-carbamimidoyl-4-chloro-N-methyl-1H-indole-2-carboxamide;dihydrochloride?
The IUPAC name of 7-[4-(aminomethyl)phenoxy]-N-carbamimidoyl-4-chloro-N-methyl-1H-indole-2-carboxamide;dihydrochloride (CID 70213647) is 7-[4-(aminomethyl)phenoxy]-N-carbamimidoyl-4-chloro-N-methyl-1H-indole-2-carboxamide;dihydrochloride.
What is the SMILES notation for 7-[4-(aminomethyl)phenoxy]-N-carbamimidoyl-4-chloro-N-methyl-1H-indole-2-carboxamide;dihydrochloride?
The canonical SMILES for 7-[4-(aminomethyl)phenoxy]-N-carbamimidoyl-4-chloro-N-methyl-1H-indole-2-carboxamide;dihydrochloride is Cl.Cl.[H]/N=C(\N)N(C)C(=O)c1cc2c(Cl)ccc(Oc3ccc(CN)cc3)c2[nH]1.
What is the InChIKey of 7-[4-(aminomethyl)phenoxy]-N-carbamimidoyl-4-chloro-N-methyl-1H-indole-2-carboxamide;dihydrochloride?
The InChIKey is MHYGTRPXRAKLGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClN5O2.2ClH/c1-24(18(21)22)17(25)14-8-12-13(19)6-7-15(16(12)23-14)26-11-4-2-10(9-20)3-5-11;;/h2-8,23H,9,20H2,1H3,(H3,21,22);2*1H.
What are the key properties of 7-[4-(aminomethyl)phenoxy]-N-carbamimidoyl-4-chloro-N-methyl-1H-indole-2-carboxamide;dihydrochloride?
7-[4-(aminomethyl)phenoxy]-N-carbamimidoyl-4-chloro-N-methyl-1H-indole-2-carboxamide;dihydrochloride has a molecular weight of 444.75 g/mol, XLogP of 3.88, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-(aminomethyl)phenoxy]-N-carbamimidoyl-4-chloro-N-methyl-1H-indole-2-carboxamide;dihydrochloride is sourced from PubChem (CID 70213647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).