6-(3-aminopropoxy)-N-carbamimidoyl-N-methyl-4-(trifluoromethyl)-1H-indole-2-carboxamide;hydrochloride

C15H19ClF3N5O2 — CID 22071981

IUPAC6-(3-aminopropoxy)-N-carbamimidoyl-N-methyl-4-(trifluoromethyl)-1H-indole-2-carboxamide;hydrochloride
SMILESCl.[H]/N=C(\N)N(C)C(=O)c1cc2c(C(F)(F)F)cc(OCCCN)cc2[nH]1
InChIInChI=1S/C15H18F3N5O2.ClH/c1-23(14(20)21)13(24)12-7-9-10(15(16,17)18)5-8(6-11(9)22-12)25-4-2-3-19;/h5-7,22H,2-4,19H2,1H3,(H3,20,21);1H
InChIKeyIHKGKXPFAJNDQX-UHFFFAOYSA-N
MW393.80 g/mol
LogP2.30
Rot. Bonds5

About 6-(3-aminopropoxy)-N-carbamimidoyl-N-methyl-4-(trifluoromethyl)-1H-indole-2-carboxamide;hydrochloride

6-(3-aminopropoxy)-N-carbamimidoyl-N-methyl-4-(trifluoromethyl)-1H-indole-2-carboxamide;hydrochloride (PubChem CID 22071981) has the molecular formula C15H19ClF3N5O2 and a molecular weight of 393.80 g/mol. Its IUPAC name is 6-(3-aminopropoxy)-N-carbamimidoyl-N-methyl-4-(trifluoromethyl)-1H-indole-2-carboxamide;hydrochloride.

Molecular Properties

Compound Name6-(3-aminopropoxy)-N-carbamimidoyl-N-methyl-4-(trifluoromethyl)-1H-indole-2-carboxamide;hydrochloride
PubChem CID22071981
Molecular FormulaC15H19ClF3N5O2
Molecular Weight393.80 g/mol
Exact Mass393.12
IUPAC Name6-(3-aminopropoxy)-N-carbamimidoyl-N-methyl-4-(trifluoromethyl)-1H-indole-2-carboxamide;hydrochloride
SMILESCl.[H]/N=C(\N)N(C)C(=O)c1cc2c(C(F)(F)F)cc(OCCCN)cc2[nH]1
InChIInChI=1S/C15H18F3N5O2.ClH/c1-23(14(20)21)13(24)12-7-9-10(15(16,17)18)5-8(6-11(9)22-12)25-4-2-3-19;/h5-7,22H,2-4,19H2,1H3,(H3,20,21);1H
InChIKeyIHKGKXPFAJNDQX-UHFFFAOYSA-N
XLogP2.30
TPSA121.22 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.80
LogP ≤ 52.30
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-(3-aminopropoxy)-N-carbamimidoyl-N-methyl-4-(trifluoromethyl)-1H-indole-2-carboxamide;hydrochloride?
The IUPAC name of 6-(3-aminopropoxy)-N-carbamimidoyl-N-methyl-4-(trifluoromethyl)-1H-indole-2-carboxamide;hydrochloride (CID 22071981) is 6-(3-aminopropoxy)-N-carbamimidoyl-N-methyl-4-(trifluoromethyl)-1H-indole-2-carboxamide;hydrochloride.
What is the SMILES notation for 6-(3-aminopropoxy)-N-carbamimidoyl-N-methyl-4-(trifluoromethyl)-1H-indole-2-carboxamide;hydrochloride?
The canonical SMILES for 6-(3-aminopropoxy)-N-carbamimidoyl-N-methyl-4-(trifluoromethyl)-1H-indole-2-carboxamide;hydrochloride is Cl.[H]/N=C(\N)N(C)C(=O)c1cc2c(C(F)(F)F)cc(OCCCN)cc2[nH]1.
What is the InChIKey of 6-(3-aminopropoxy)-N-carbamimidoyl-N-methyl-4-(trifluoromethyl)-1H-indole-2-carboxamide;hydrochloride?
The InChIKey is IHKGKXPFAJNDQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18F3N5O2.ClH/c1-23(14(20)21)13(24)12-7-9-10(15(16,17)18)5-8(6-11(9)22-12)25-4-2-3-19;/h5-7,22H,2-4,19H2,1H3,(H3,20,21);1H.
What are the key properties of 6-(3-aminopropoxy)-N-carbamimidoyl-N-methyl-4-(trifluoromethyl)-1H-indole-2-carboxamide;hydrochloride?
6-(3-aminopropoxy)-N-carbamimidoyl-N-methyl-4-(trifluoromethyl)-1H-indole-2-carboxamide;hydrochloride has a molecular weight of 393.80 g/mol, XLogP of 2.30, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-aminopropoxy)-N-carbamimidoyl-N-methyl-4-(trifluoromethyl)-1H-indole-2-carboxamide;hydrochloride is sourced from PubChem (CID 22071981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).