N-carbamimidoyl-N-methyl-7-pyridin-4-yloxy-4-(trifluoromethyl)-1H-indole-2-carboxamide

C17H14F3N5O2 — CID 54212124

IUPACN-carbamimidoyl-N-methyl-7-pyridin-4-yloxy-4-(trifluoromethyl)-1H-indole-2-carboxamide
SMILES[H]/N=C(\N)N(C)C(=O)c1cc2c(C(F)(F)F)ccc(Oc3ccncc3)c2[nH]1
InChIInChI=1S/C17H14F3N5O2/c1-25(16(21)22)15(26)12-8-10-11(17(18,19)20)2-3-13(14(10)24-12)27-9-4-6-23-7-5-9/h2-8,24H,1H3,(H3,21,22)
InChIKeyPWQSVFHMEIBYCM-UHFFFAOYSA-N
MW377.33 g/mol
LogP3.34
Rot. Bonds3

About N-carbamimidoyl-N-methyl-7-pyridin-4-yloxy-4-(trifluoromethyl)-1H-indole-2-carboxamide

N-carbamimidoyl-N-methyl-7-pyridin-4-yloxy-4-(trifluoromethyl)-1H-indole-2-carboxamide (PubChem CID 54212124) has the molecular formula C17H14F3N5O2 and a molecular weight of 377.33 g/mol. Its IUPAC name is N-carbamimidoyl-N-methyl-7-pyridin-4-yloxy-4-(trifluoromethyl)-1H-indole-2-carboxamide.

Molecular Properties

Compound NameN-carbamimidoyl-N-methyl-7-pyridin-4-yloxy-4-(trifluoromethyl)-1H-indole-2-carboxamide
PubChem CID54212124
Molecular FormulaC17H14F3N5O2
Molecular Weight377.33 g/mol
Exact Mass377.11
IUPAC NameN-carbamimidoyl-N-methyl-7-pyridin-4-yloxy-4-(trifluoromethyl)-1H-indole-2-carboxamide
SMILES[H]/N=C(\N)N(C)C(=O)c1cc2c(C(F)(F)F)ccc(Oc3ccncc3)c2[nH]1
InChIInChI=1S/C17H14F3N5O2/c1-25(16(21)22)15(26)12-8-10-11(17(18,19)20)2-3-13(14(10)24-12)27-9-4-6-23-7-5-9/h2-8,24H,1H3,(H3,21,22)
InChIKeyPWQSVFHMEIBYCM-UHFFFAOYSA-N
XLogP3.34
TPSA108.09 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.33
LogP ≤ 53.34
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-7-pyridin-4-yloxy-4-(trifluoromethyl)-1H-indole-2-carboxamide?
The IUPAC name of N-carbamimidoyl-N-methyl-7-pyridin-4-yloxy-4-(trifluoromethyl)-1H-indole-2-carboxamide (CID 54212124) is N-carbamimidoyl-N-methyl-7-pyridin-4-yloxy-4-(trifluoromethyl)-1H-indole-2-carboxamide.
What is the SMILES notation for N-carbamimidoyl-N-methyl-7-pyridin-4-yloxy-4-(trifluoromethyl)-1H-indole-2-carboxamide?
The canonical SMILES for N-carbamimidoyl-N-methyl-7-pyridin-4-yloxy-4-(trifluoromethyl)-1H-indole-2-carboxamide is [H]/N=C(\N)N(C)C(=O)c1cc2c(C(F)(F)F)ccc(Oc3ccncc3)c2[nH]1.
What is the InChIKey of N-carbamimidoyl-N-methyl-7-pyridin-4-yloxy-4-(trifluoromethyl)-1H-indole-2-carboxamide?
The InChIKey is PWQSVFHMEIBYCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14F3N5O2/c1-25(16(21)22)15(26)12-8-10-11(17(18,19)20)2-3-13(14(10)24-12)27-9-4-6-23-7-5-9/h2-8,24H,1H3,(H3,21,22).
What are the key properties of N-carbamimidoyl-N-methyl-7-pyridin-4-yloxy-4-(trifluoromethyl)-1H-indole-2-carboxamide?
N-carbamimidoyl-N-methyl-7-pyridin-4-yloxy-4-(trifluoromethyl)-1H-indole-2-carboxamide has a molecular weight of 377.33 g/mol, XLogP of 3.34, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-carbamimidoyl-N-methyl-7-pyridin-4-yloxy-4-(trifluoromethyl)-1H-indole-2-carboxamide is sourced from PubChem (CID 54212124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).