6-(2-aminoethoxy)-N-carbamimidoyl-4-chloro-N-methyl-1H-indole-2-carboxamide;dihydrochloride

C13H18Cl3N5O2 — CID 22370022

IUPAC6-(2-aminoethoxy)-N-carbamimidoyl-4-chloro-N-methyl-1H-indole-2-carboxamide;dihydrochloride
SMILESCl.Cl.[H]/N=C(\N)N(C)C(=O)c1cc2c(Cl)cc(OCCN)cc2[nH]1
InChIInChI=1S/C13H16ClN5O2.2ClH/c1-19(13(16)17)12(20)11-6-8-9(14)4-7(21-3-2-15)5-10(8)18-11;;/h4-6,18H,2-3,15H2,1H3,(H3,16,17);2*1H
InChIKeyBQDLIIFYNYWIDL-UHFFFAOYSA-N
MW382.68 g/mol
LogP1.97
Rot. Bonds4

About 6-(2-aminoethoxy)-N-carbamimidoyl-4-chloro-N-methyl-1H-indole-2-carboxamide;dihydrochloride

6-(2-aminoethoxy)-N-carbamimidoyl-4-chloro-N-methyl-1H-indole-2-carboxamide;dihydrochloride (PubChem CID 22370022) has the molecular formula C13H18Cl3N5O2 and a molecular weight of 382.68 g/mol. Its IUPAC name is 6-(2-aminoethoxy)-N-carbamimidoyl-4-chloro-N-methyl-1H-indole-2-carboxamide;dihydrochloride.

Molecular Properties

Compound Name6-(2-aminoethoxy)-N-carbamimidoyl-4-chloro-N-methyl-1H-indole-2-carboxamide;dihydrochloride
PubChem CID22370022
Molecular FormulaC13H18Cl3N5O2
Molecular Weight382.68 g/mol
Exact Mass381.05
IUPAC Name6-(2-aminoethoxy)-N-carbamimidoyl-4-chloro-N-methyl-1H-indole-2-carboxamide;dihydrochloride
SMILESCl.Cl.[H]/N=C(\N)N(C)C(=O)c1cc2c(Cl)cc(OCCN)cc2[nH]1
InChIInChI=1S/C13H16ClN5O2.2ClH/c1-19(13(16)17)12(20)11-6-8-9(14)4-7(21-3-2-15)5-10(8)18-11;;/h4-6,18H,2-3,15H2,1H3,(H3,16,17);2*1H
InChIKeyBQDLIIFYNYWIDL-UHFFFAOYSA-N
XLogP1.97
TPSA121.22 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.68
LogP ≤ 51.97
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

[4-[2-(3-chloro-4-methylphenoxy)ethyl]piperazin-1-yl]-(1H-indol-2-yl)methanone
CID 71724997
N-[3-(dimethylamino)-3-oxopropyl]-6-ethoxy-1H-indole-2-carboxamide
CID 51089632
N-[(R)-2-(m-chlorophenyl)-2-methoxypropyl]-6-methoxy-2-indolecarboxamide
CID 97554022
7-(2-amino-2-oxoethoxy)-N-carbamimidoyl-4-chloro-N-methyl-1H-indole-2-carboxamide
CID 53790897
6-(3-aminopropoxy)-N-carbamimidoyl-N-methyl-4-(trifluoromethyl)-1H-indole-2-carboxamide;hydrochloride
CID 22071981
6-(3-aminopropoxy)-N-carbamimidoyl-N-methyl-4-(trifluoromethyl)-1H-indole-2-carboxamide
CID 22071982
N-carbamimidoyl-N-methyl-6-(3-pyrrolidin-1-ylpropoxy)-4-(trifluoromethyl)-1H-indole-2-carboxamide
CID 53677712
N-carbamimidoyl-6-[2-(dimethylamino)ethoxy]-N-methyl-4-(trifluoromethyl)-1H-indole-2-carboxamide
CID 53851981
N-carbamimidoyl-6-[3-(dimethylamino)propoxy]-N-methyl-4-(trifluoromethyl)-1H-indole-2-carboxamide
CID 53899464
N-carbamimidoyl-6-[2-(diethylamino)ethoxy]-N-methyl-4-(trifluoromethyl)-1H-indole-2-carboxamide
CID 53975511
6-(2-aminoethoxy)-N-carbamimidoyl-N-methyl-4-(trifluoromethyl)-1H-indole-2-carboxamide
CID 53994443
N-carbamimidoyl-N-methyl-6-(2-pyrrolidin-1-ylethoxy)-4-(trifluoromethyl)-1H-indole-2-carboxamide
CID 54067631

Frequently Asked Questions

What is the IUPAC name of 6-(2-aminoethoxy)-N-carbamimidoyl-4-chloro-N-methyl-1H-indole-2-carboxamide;dihydrochloride?
The IUPAC name of 6-(2-aminoethoxy)-N-carbamimidoyl-4-chloro-N-methyl-1H-indole-2-carboxamide;dihydrochloride (CID 22370022) is 6-(2-aminoethoxy)-N-carbamimidoyl-4-chloro-N-methyl-1H-indole-2-carboxamide;dihydrochloride.
What is the SMILES notation for 6-(2-aminoethoxy)-N-carbamimidoyl-4-chloro-N-methyl-1H-indole-2-carboxamide;dihydrochloride?
The canonical SMILES for 6-(2-aminoethoxy)-N-carbamimidoyl-4-chloro-N-methyl-1H-indole-2-carboxamide;dihydrochloride is Cl.Cl.[H]/N=C(\N)N(C)C(=O)c1cc2c(Cl)cc(OCCN)cc2[nH]1.
What is the InChIKey of 6-(2-aminoethoxy)-N-carbamimidoyl-4-chloro-N-methyl-1H-indole-2-carboxamide;dihydrochloride?
The InChIKey is BQDLIIFYNYWIDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClN5O2.2ClH/c1-19(13(16)17)12(20)11-6-8-9(14)4-7(21-3-2-15)5-10(8)18-11;;/h4-6,18H,2-3,15H2,1H3,(H3,16,17);2*1H.
What are the key properties of 6-(2-aminoethoxy)-N-carbamimidoyl-4-chloro-N-methyl-1H-indole-2-carboxamide;dihydrochloride?
6-(2-aminoethoxy)-N-carbamimidoyl-4-chloro-N-methyl-1H-indole-2-carboxamide;dihydrochloride has a molecular weight of 382.68 g/mol, XLogP of 1.97, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-aminoethoxy)-N-carbamimidoyl-4-chloro-N-methyl-1H-indole-2-carboxamide;dihydrochloride is sourced from PubChem (CID 22370022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).