7-[[5-(aminomethyl)thiophen-2-yl]methoxy]-N-carbamimidoyl-N-methyl-4-(trifluoromethyl)-1H-indole-2-carboxamide

C18H18F3N5O2S — CID 70216170

IUPAC7-[[5-(aminomethyl)thiophen-2-yl]methoxy]-N-carbamimidoyl-N-methyl-4-(trifluoromethyl)-1H-indole-2-carboxamide
SMILES[H]/N=C(\N)N(C)C(=O)c1cc2c(C(F)(F)F)ccc(OCc3ccc(CN)s3)c2[nH]1
InChIInChI=1S/C18H18F3N5O2S/c1-26(17(23)24)16(27)13-6-11-12(18(19,20)21)4-5-14(15(11)25-13)28-8-10-3-2-9(7-22)29-10/h2-6,25H,7-8,22H2,1H3,(H3,23,24)
InChIKeyUSRPDJGXGJLZIH-UHFFFAOYSA-N
MW425.44 g/mol
LogP3.25
Rot. Bonds5

About 7-[[5-(aminomethyl)thiophen-2-yl]methoxy]-N-carbamimidoyl-N-methyl-4-(trifluoromethyl)-1H-indole-2-carboxamide

7-[[5-(aminomethyl)thiophen-2-yl]methoxy]-N-carbamimidoyl-N-methyl-4-(trifluoromethyl)-1H-indole-2-carboxamide (PubChem CID 70216170) has the molecular formula C18H18F3N5O2S and a molecular weight of 425.44 g/mol. Its IUPAC name is 7-[[5-(aminomethyl)thiophen-2-yl]methoxy]-N-carbamimidoyl-N-methyl-4-(trifluoromethyl)-1H-indole-2-carboxamide.

Molecular Properties

Compound Name7-[[5-(aminomethyl)thiophen-2-yl]methoxy]-N-carbamimidoyl-N-methyl-4-(trifluoromethyl)-1H-indole-2-carboxamide
PubChem CID70216170
Molecular FormulaC18H18F3N5O2S
Molecular Weight425.44 g/mol
Exact Mass425.11
IUPAC Name7-[[5-(aminomethyl)thiophen-2-yl]methoxy]-N-carbamimidoyl-N-methyl-4-(trifluoromethyl)-1H-indole-2-carboxamide
SMILES[H]/N=C(\N)N(C)C(=O)c1cc2c(C(F)(F)F)ccc(OCc3ccc(CN)s3)c2[nH]1
InChIInChI=1S/C18H18F3N5O2S/c1-26(17(23)24)16(27)13-6-11-12(18(19,20)21)4-5-14(15(11)25-13)28-8-10-3-2-9(7-22)29-10/h2-6,25H,7-8,22H2,1H3,(H3,23,24)
InChIKeyUSRPDJGXGJLZIH-UHFFFAOYSA-N
XLogP3.25
TPSA121.22 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.44
LogP ≤ 53.25
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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 7-[[5-(aminomethyl)thiophen-2-yl]methoxy]-N-carbamimidoyl-N-methyl-4-(trifluoromethyl)-1H-indole-2-carboxamide?
The IUPAC name of 7-[[5-(aminomethyl)thiophen-2-yl]methoxy]-N-carbamimidoyl-N-methyl-4-(trifluoromethyl)-1H-indole-2-carboxamide (CID 70216170) is 7-[[5-(aminomethyl)thiophen-2-yl]methoxy]-N-carbamimidoyl-N-methyl-4-(trifluoromethyl)-1H-indole-2-carboxamide.
What is the SMILES notation for 7-[[5-(aminomethyl)thiophen-2-yl]methoxy]-N-carbamimidoyl-N-methyl-4-(trifluoromethyl)-1H-indole-2-carboxamide?
The canonical SMILES for 7-[[5-(aminomethyl)thiophen-2-yl]methoxy]-N-carbamimidoyl-N-methyl-4-(trifluoromethyl)-1H-indole-2-carboxamide is [H]/N=C(\N)N(C)C(=O)c1cc2c(C(F)(F)F)ccc(OCc3ccc(CN)s3)c2[nH]1.
What is the InChIKey of 7-[[5-(aminomethyl)thiophen-2-yl]methoxy]-N-carbamimidoyl-N-methyl-4-(trifluoromethyl)-1H-indole-2-carboxamide?
The InChIKey is USRPDJGXGJLZIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F3N5O2S/c1-26(17(23)24)16(27)13-6-11-12(18(19,20)21)4-5-14(15(11)25-13)28-8-10-3-2-9(7-22)29-10/h2-6,25H,7-8,22H2,1H3,(H3,23,24).
What are the key properties of 7-[[5-(aminomethyl)thiophen-2-yl]methoxy]-N-carbamimidoyl-N-methyl-4-(trifluoromethyl)-1H-indole-2-carboxamide?
7-[[5-(aminomethyl)thiophen-2-yl]methoxy]-N-carbamimidoyl-N-methyl-4-(trifluoromethyl)-1H-indole-2-carboxamide has a molecular weight of 425.44 g/mol, XLogP of 3.25, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[5-(aminomethyl)thiophen-2-yl]methoxy]-N-carbamimidoyl-N-methyl-4-(trifluoromethyl)-1H-indole-2-carboxamide is sourced from PubChem (CID 70216170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).