N-carbamimidoyl-7-[3-(dimethylamino)propoxy]-N-methyl-4-(trifluoromethyl)-1H-indole-2-carboxamide;dihydrochloride

C17H24Cl2F3N5O2 — CID 70216179

IUPACN-carbamimidoyl-7-[3-(dimethylamino)propoxy]-N-methyl-4-(trifluoromethyl)-1H-indole-2-carboxamide;dihydrochloride
SMILESCl.Cl.[H]/N=C(\N)N(C)C(=O)c1cc2c(C(F)(F)F)ccc(OCCCN(C)C)c2[nH]1
InChIInChI=1S/C17H22F3N5O2.2ClH/c1-24(2)7-4-8-27-13-6-5-11(17(18,19)20)10-9-12(23-14(10)13)15(26)25(3)16(21)22;;/h5-6,9,23H,4,7-8H2,1-3H3,(H3,21,22);2*1H
InChIKeyYHLGXJNBORWSRA-UHFFFAOYSA-N
MW458.31 g/mol
LogP3.33
Rot. Bonds6

About N-carbamimidoyl-7-[3-(dimethylamino)propoxy]-N-methyl-4-(trifluoromethyl)-1H-indole-2-carboxamide;dihydrochloride

N-carbamimidoyl-7-[3-(dimethylamino)propoxy]-N-methyl-4-(trifluoromethyl)-1H-indole-2-carboxamide;dihydrochloride (PubChem CID 70216179) has the molecular formula C17H24Cl2F3N5O2 and a molecular weight of 458.31 g/mol. Its IUPAC name is N-carbamimidoyl-7-[3-(dimethylamino)propoxy]-N-methyl-4-(trifluoromethyl)-1H-indole-2-carboxamide;dihydrochloride.

Molecular Properties

Compound NameN-carbamimidoyl-7-[3-(dimethylamino)propoxy]-N-methyl-4-(trifluoromethyl)-1H-indole-2-carboxamide;dihydrochloride
PubChem CID70216179
Molecular FormulaC17H24Cl2F3N5O2
Molecular Weight458.31 g/mol
Exact Mass457.13
IUPAC NameN-carbamimidoyl-7-[3-(dimethylamino)propoxy]-N-methyl-4-(trifluoromethyl)-1H-indole-2-carboxamide;dihydrochloride
SMILESCl.Cl.[H]/N=C(\N)N(C)C(=O)c1cc2c(C(F)(F)F)ccc(OCCCN(C)C)c2[nH]1
InChIInChI=1S/C17H22F3N5O2.2ClH/c1-24(2)7-4-8-27-13-6-5-11(17(18,19)20)10-9-12(23-14(10)13)15(26)25(3)16(21)22;;/h5-6,9,23H,4,7-8H2,1-3H3,(H3,21,22);2*1H
InChIKeyYHLGXJNBORWSRA-UHFFFAOYSA-N
XLogP3.33
TPSA98.44 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.31
LogP ≤ 53.33
H-Bond Donors ≤ 53
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 N-carbamimidoyl-7-[3-(dimethylamino)propoxy]-N-methyl-4-(trifluoromethyl)-1H-indole-2-carboxamide;dihydrochloride?
The IUPAC name of N-carbamimidoyl-7-[3-(dimethylamino)propoxy]-N-methyl-4-(trifluoromethyl)-1H-indole-2-carboxamide;dihydrochloride (CID 70216179) is N-carbamimidoyl-7-[3-(dimethylamino)propoxy]-N-methyl-4-(trifluoromethyl)-1H-indole-2-carboxamide;dihydrochloride.
What is the SMILES notation for N-carbamimidoyl-7-[3-(dimethylamino)propoxy]-N-methyl-4-(trifluoromethyl)-1H-indole-2-carboxamide;dihydrochloride?
The canonical SMILES for N-carbamimidoyl-7-[3-(dimethylamino)propoxy]-N-methyl-4-(trifluoromethyl)-1H-indole-2-carboxamide;dihydrochloride is Cl.Cl.[H]/N=C(\N)N(C)C(=O)c1cc2c(C(F)(F)F)ccc(OCCCN(C)C)c2[nH]1.
What is the InChIKey of N-carbamimidoyl-7-[3-(dimethylamino)propoxy]-N-methyl-4-(trifluoromethyl)-1H-indole-2-carboxamide;dihydrochloride?
The InChIKey is YHLGXJNBORWSRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22F3N5O2.2ClH/c1-24(2)7-4-8-27-13-6-5-11(17(18,19)20)10-9-12(23-14(10)13)15(26)25(3)16(21)22;;/h5-6,9,23H,4,7-8H2,1-3H3,(H3,21,22);2*1H.
What are the key properties of N-carbamimidoyl-7-[3-(dimethylamino)propoxy]-N-methyl-4-(trifluoromethyl)-1H-indole-2-carboxamide;dihydrochloride?
N-carbamimidoyl-7-[3-(dimethylamino)propoxy]-N-methyl-4-(trifluoromethyl)-1H-indole-2-carboxamide;dihydrochloride has a molecular weight of 458.31 g/mol, XLogP of 3.33, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-carbamimidoyl-7-[3-(dimethylamino)propoxy]-N-methyl-4-(trifluoromethyl)-1H-indole-2-carboxamide;dihydrochloride is sourced from PubChem (CID 70216179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).