N-carbamimidoyl-6-[[5-[(dimethylamino)methyl]thiophen-2-yl]methoxy]-N-methyl-4-(trifluoromethyl)-1H-indole-2-carboxamide

C20H22F3N5O2S — CID 70217951

IUPACN-carbamimidoyl-6-[[5-[(dimethylamino)methyl]thiophen-2-yl]methoxy]-N-methyl-4-(trifluoromethyl)-1H-indole-2-carboxamide
SMILES[H]/N=C(\N)N(C)C(=O)c1cc2c(C(F)(F)F)cc(OCc3ccc(CN(C)C)s3)cc2[nH]1
InChIInChI=1S/C20H22F3N5O2S/c1-27(2)9-12-4-5-13(31-12)10-30-11-6-15(20(21,22)23)14-8-17(26-16(14)7-11)18(29)28(3)19(24)25/h4-8,26H,9-10H2,1-3H3,(H3,24,25)
InChIKeyVTWQKAGEHVTINX-UHFFFAOYSA-N
MW453.49 g/mol
LogP3.85
Rot. Bonds6

About N-carbamimidoyl-6-[[5-[(dimethylamino)methyl]thiophen-2-yl]methoxy]-N-methyl-4-(trifluoromethyl)-1H-indole-2-carboxamide

N-carbamimidoyl-6-[[5-[(dimethylamino)methyl]thiophen-2-yl]methoxy]-N-methyl-4-(trifluoromethyl)-1H-indole-2-carboxamide (PubChem CID 70217951) has the molecular formula C20H22F3N5O2S and a molecular weight of 453.49 g/mol. Its IUPAC name is N-carbamimidoyl-6-[[5-[(dimethylamino)methyl]thiophen-2-yl]methoxy]-N-methyl-4-(trifluoromethyl)-1H-indole-2-carboxamide.

Molecular Properties

Compound NameN-carbamimidoyl-6-[[5-[(dimethylamino)methyl]thiophen-2-yl]methoxy]-N-methyl-4-(trifluoromethyl)-1H-indole-2-carboxamide
PubChem CID70217951
Molecular FormulaC20H22F3N5O2S
Molecular Weight453.49 g/mol
Exact Mass453.14
IUPAC NameN-carbamimidoyl-6-[[5-[(dimethylamino)methyl]thiophen-2-yl]methoxy]-N-methyl-4-(trifluoromethyl)-1H-indole-2-carboxamide
SMILES[H]/N=C(\N)N(C)C(=O)c1cc2c(C(F)(F)F)cc(OCc3ccc(CN(C)C)s3)cc2[nH]1
InChIInChI=1S/C20H22F3N5O2S/c1-27(2)9-12-4-5-13(31-12)10-30-11-6-15(20(21,22)23)14-8-17(26-16(14)7-11)18(29)28(3)19(24)25/h4-8,26H,9-10H2,1-3H3,(H3,24,25)
InChIKeyVTWQKAGEHVTINX-UHFFFAOYSA-N
XLogP3.85
TPSA98.44 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.49
LogP ≤ 53.85
H-Bond Donors ≤ 53
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 N-carbamimidoyl-6-[[5-[(dimethylamino)methyl]thiophen-2-yl]methoxy]-N-methyl-4-(trifluoromethyl)-1H-indole-2-carboxamide?
The IUPAC name of N-carbamimidoyl-6-[[5-[(dimethylamino)methyl]thiophen-2-yl]methoxy]-N-methyl-4-(trifluoromethyl)-1H-indole-2-carboxamide (CID 70217951) is N-carbamimidoyl-6-[[5-[(dimethylamino)methyl]thiophen-2-yl]methoxy]-N-methyl-4-(trifluoromethyl)-1H-indole-2-carboxamide.
What is the SMILES notation for N-carbamimidoyl-6-[[5-[(dimethylamino)methyl]thiophen-2-yl]methoxy]-N-methyl-4-(trifluoromethyl)-1H-indole-2-carboxamide?
The canonical SMILES for N-carbamimidoyl-6-[[5-[(dimethylamino)methyl]thiophen-2-yl]methoxy]-N-methyl-4-(trifluoromethyl)-1H-indole-2-carboxamide is [H]/N=C(\N)N(C)C(=O)c1cc2c(C(F)(F)F)cc(OCc3ccc(CN(C)C)s3)cc2[nH]1.
What is the InChIKey of N-carbamimidoyl-6-[[5-[(dimethylamino)methyl]thiophen-2-yl]methoxy]-N-methyl-4-(trifluoromethyl)-1H-indole-2-carboxamide?
The InChIKey is VTWQKAGEHVTINX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F3N5O2S/c1-27(2)9-12-4-5-13(31-12)10-30-11-6-15(20(21,22)23)14-8-17(26-16(14)7-11)18(29)28(3)19(24)25/h4-8,26H,9-10H2,1-3H3,(H3,24,25).
What are the key properties of N-carbamimidoyl-6-[[5-[(dimethylamino)methyl]thiophen-2-yl]methoxy]-N-methyl-4-(trifluoromethyl)-1H-indole-2-carboxamide?
N-carbamimidoyl-6-[[5-[(dimethylamino)methyl]thiophen-2-yl]methoxy]-N-methyl-4-(trifluoromethyl)-1H-indole-2-carboxamide has a molecular weight of 453.49 g/mol, XLogP of 3.85, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-carbamimidoyl-6-[[5-[(dimethylamino)methyl]thiophen-2-yl]methoxy]-N-methyl-4-(trifluoromethyl)-1H-indole-2-carboxamide is sourced from PubChem (CID 70217951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).