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

C15H18F3N5O2 — CID 22071982

IUPAC6-(3-aminopropoxy)-N-carbamimidoyl-N-methyl-4-(trifluoromethyl)-1H-indole-2-carboxamide
SMILES[H]/N=C(\N)N(C)C(=O)c1cc2c(C(F)(F)F)cc(OCCCN)cc2[nH]1
InChIInChI=1S/C15H18F3N5O2/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)
InChIKeyHRLYKWXTQKXETC-UHFFFAOYSA-N
MW357.34 g/mol
LogP1.88
Rot. Bonds5

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

6-(3-aminopropoxy)-N-carbamimidoyl-N-methyl-4-(trifluoromethyl)-1H-indole-2-carboxamide (PubChem CID 22071982) has the molecular formula C15H18F3N5O2 and a molecular weight of 357.34 g/mol. Its IUPAC name is 6-(3-aminopropoxy)-N-carbamimidoyl-N-methyl-4-(trifluoromethyl)-1H-indole-2-carboxamide.

Molecular Properties

Compound Name6-(3-aminopropoxy)-N-carbamimidoyl-N-methyl-4-(trifluoromethyl)-1H-indole-2-carboxamide
PubChem CID22071982
Molecular FormulaC15H18F3N5O2
Molecular Weight357.34 g/mol
Exact Mass357.14
IUPAC Name6-(3-aminopropoxy)-N-carbamimidoyl-N-methyl-4-(trifluoromethyl)-1H-indole-2-carboxamide
SMILES[H]/N=C(\N)N(C)C(=O)c1cc2c(C(F)(F)F)cc(OCCCN)cc2[nH]1
InChIInChI=1S/C15H18F3N5O2/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)
InChIKeyHRLYKWXTQKXETC-UHFFFAOYSA-N
XLogP1.88
TPSA121.22 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.34
LogP ≤ 51.88
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?
The IUPAC name of 6-(3-aminopropoxy)-N-carbamimidoyl-N-methyl-4-(trifluoromethyl)-1H-indole-2-carboxamide (CID 22071982) is 6-(3-aminopropoxy)-N-carbamimidoyl-N-methyl-4-(trifluoromethyl)-1H-indole-2-carboxamide.
What is the SMILES notation for 6-(3-aminopropoxy)-N-carbamimidoyl-N-methyl-4-(trifluoromethyl)-1H-indole-2-carboxamide?
The canonical SMILES for 6-(3-aminopropoxy)-N-carbamimidoyl-N-methyl-4-(trifluoromethyl)-1H-indole-2-carboxamide is [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?
The InChIKey is HRLYKWXTQKXETC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18F3N5O2/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).
What are the key properties of 6-(3-aminopropoxy)-N-carbamimidoyl-N-methyl-4-(trifluoromethyl)-1H-indole-2-carboxamide?
6-(3-aminopropoxy)-N-carbamimidoyl-N-methyl-4-(trifluoromethyl)-1H-indole-2-carboxamide has a molecular weight of 357.34 g/mol, XLogP of 1.88, 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 is sourced from PubChem (CID 22071982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).