N-carbamimidoyl-N-methyl-6-(2-pyrrolidin-1-ylethoxy)-4-(trifluoromethyl)-1H-indole-2-carboxamide

C18H22F3N5O2 — CID 54067631

IUPACN-carbamimidoyl-N-methyl-6-(2-pyrrolidin-1-ylethoxy)-4-(trifluoromethyl)-1H-indole-2-carboxamide
SMILES[H]/N=C(\N)N(C)C(=O)c1cc2c(C(F)(F)F)cc(OCCN3CCCC3)cc2[nH]1
InChIInChI=1S/C18H22F3N5O2/c1-25(17(22)23)16(27)15-10-12-13(18(19,20)21)8-11(9-14(12)24-15)28-7-6-26-4-2-3-5-26/h8-10,24H,2-7H2,1H3,(H3,22,23)
InChIKeyMEDJVEILRRVWFX-UHFFFAOYSA-N
MW397.40 g/mol
LogP2.63
Rot. Bonds5

About N-carbamimidoyl-N-methyl-6-(2-pyrrolidin-1-ylethoxy)-4-(trifluoromethyl)-1H-indole-2-carboxamide

N-carbamimidoyl-N-methyl-6-(2-pyrrolidin-1-ylethoxy)-4-(trifluoromethyl)-1H-indole-2-carboxamide (PubChem CID 54067631) has the molecular formula C18H22F3N5O2 and a molecular weight of 397.40 g/mol. Its IUPAC name is N-carbamimidoyl-N-methyl-6-(2-pyrrolidin-1-ylethoxy)-4-(trifluoromethyl)-1H-indole-2-carboxamide.

Molecular Properties

Compound NameN-carbamimidoyl-N-methyl-6-(2-pyrrolidin-1-ylethoxy)-4-(trifluoromethyl)-1H-indole-2-carboxamide
PubChem CID54067631
Molecular FormulaC18H22F3N5O2
Molecular Weight397.40 g/mol
Exact Mass397.17
IUPAC NameN-carbamimidoyl-N-methyl-6-(2-pyrrolidin-1-ylethoxy)-4-(trifluoromethyl)-1H-indole-2-carboxamide
SMILES[H]/N=C(\N)N(C)C(=O)c1cc2c(C(F)(F)F)cc(OCCN3CCCC3)cc2[nH]1
InChIInChI=1S/C18H22F3N5O2/c1-25(17(22)23)16(27)15-10-12-13(18(19,20)21)8-11(9-14(12)24-15)28-7-6-26-4-2-3-5-26/h8-10,24H,2-7H2,1H3,(H3,22,23)
InChIKeyMEDJVEILRRVWFX-UHFFFAOYSA-N
XLogP2.63
TPSA98.44 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.40
LogP ≤ 52.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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-N-methyl-6-(2-pyrrolidin-1-ylethoxy)-4-(trifluoromethyl)-1H-indole-2-carboxamide?
The IUPAC name of N-carbamimidoyl-N-methyl-6-(2-pyrrolidin-1-ylethoxy)-4-(trifluoromethyl)-1H-indole-2-carboxamide (CID 54067631) is N-carbamimidoyl-N-methyl-6-(2-pyrrolidin-1-ylethoxy)-4-(trifluoromethyl)-1H-indole-2-carboxamide.
What is the SMILES notation for N-carbamimidoyl-N-methyl-6-(2-pyrrolidin-1-ylethoxy)-4-(trifluoromethyl)-1H-indole-2-carboxamide?
The canonical SMILES for N-carbamimidoyl-N-methyl-6-(2-pyrrolidin-1-ylethoxy)-4-(trifluoromethyl)-1H-indole-2-carboxamide is [H]/N=C(\N)N(C)C(=O)c1cc2c(C(F)(F)F)cc(OCCN3CCCC3)cc2[nH]1.
What is the InChIKey of N-carbamimidoyl-N-methyl-6-(2-pyrrolidin-1-ylethoxy)-4-(trifluoromethyl)-1H-indole-2-carboxamide?
The InChIKey is MEDJVEILRRVWFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22F3N5O2/c1-25(17(22)23)16(27)15-10-12-13(18(19,20)21)8-11(9-14(12)24-15)28-7-6-26-4-2-3-5-26/h8-10,24H,2-7H2,1H3,(H3,22,23).
What are the key properties of N-carbamimidoyl-N-methyl-6-(2-pyrrolidin-1-ylethoxy)-4-(trifluoromethyl)-1H-indole-2-carboxamide?
N-carbamimidoyl-N-methyl-6-(2-pyrrolidin-1-ylethoxy)-4-(trifluoromethyl)-1H-indole-2-carboxamide has a molecular weight of 397.40 g/mol, XLogP of 2.63, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-carbamimidoyl-N-methyl-6-(2-pyrrolidin-1-ylethoxy)-4-(trifluoromethyl)-1H-indole-2-carboxamide is sourced from PubChem (CID 54067631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).