N-[N'-[[3-(aminomethyl)phenyl]methoxy]carbamimidoyl]-N-methyl-4-(trifluoromethyl)-1H-indole-2-carboxamide

C20H20F3N5O2 — CID 57185770

IUPACN-[N'-[[3-(aminomethyl)phenyl]methoxy]carbamimidoyl]-N-methyl-4-(trifluoromethyl)-1H-indole-2-carboxamide
SMILESCN(C(=O)c1cc2c(C(F)(F)F)cccc2[nH]1)C(N)=NOCc1cccc(CN)c1
InChIInChI=1S/C20H20F3N5O2/c1-28(19(25)27-30-11-13-5-2-4-12(8-13)10-24)18(29)17-9-14-15(20(21,22)23)6-3-7-16(14)26-17/h2-9,26H,10-11,24H2,1H3,(H2,25,27)
InChIKeyVTWBMVDJWRFCGB-UHFFFAOYSA-N
MW419.41 g/mol
LogP3.16
Rot. Bonds5

About N-[N'-[[3-(aminomethyl)phenyl]methoxy]carbamimidoyl]-N-methyl-4-(trifluoromethyl)-1H-indole-2-carboxamide

N-[N'-[[3-(aminomethyl)phenyl]methoxy]carbamimidoyl]-N-methyl-4-(trifluoromethyl)-1H-indole-2-carboxamide (PubChem CID 57185770) has the molecular formula C20H20F3N5O2 and a molecular weight of 419.41 g/mol. Its IUPAC name is N-[N'-[[3-(aminomethyl)phenyl]methoxy]carbamimidoyl]-N-methyl-4-(trifluoromethyl)-1H-indole-2-carboxamide.

Molecular Properties

Compound NameN-[N'-[[3-(aminomethyl)phenyl]methoxy]carbamimidoyl]-N-methyl-4-(trifluoromethyl)-1H-indole-2-carboxamide
PubChem CID57185770
Molecular FormulaC20H20F3N5O2
Molecular Weight419.41 g/mol
Exact Mass419.16
IUPAC NameN-[N'-[[3-(aminomethyl)phenyl]methoxy]carbamimidoyl]-N-methyl-4-(trifluoromethyl)-1H-indole-2-carboxamide
SMILESCN(C(=O)c1cc2c(C(F)(F)F)cccc2[nH]1)C(N)=NOCc1cccc(CN)c1
InChIInChI=1S/C20H20F3N5O2/c1-28(19(25)27-30-11-13-5-2-4-12(8-13)10-24)18(29)17-9-14-15(20(21,22)23)6-3-7-16(14)26-17/h2-9,26H,10-11,24H2,1H3,(H2,25,27)
InChIKeyVTWBMVDJWRFCGB-UHFFFAOYSA-N
XLogP3.16
TPSA109.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.41
LogP ≤ 53.16
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'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[N'-[[3-(aminomethyl)phenyl]methoxy]carbamimidoyl]-N-methyl-4-(trifluoromethyl)-1H-indole-2-carboxamide?
The IUPAC name of N-[N'-[[3-(aminomethyl)phenyl]methoxy]carbamimidoyl]-N-methyl-4-(trifluoromethyl)-1H-indole-2-carboxamide (CID 57185770) is N-[N'-[[3-(aminomethyl)phenyl]methoxy]carbamimidoyl]-N-methyl-4-(trifluoromethyl)-1H-indole-2-carboxamide.
What is the SMILES notation for N-[N'-[[3-(aminomethyl)phenyl]methoxy]carbamimidoyl]-N-methyl-4-(trifluoromethyl)-1H-indole-2-carboxamide?
The canonical SMILES for N-[N'-[[3-(aminomethyl)phenyl]methoxy]carbamimidoyl]-N-methyl-4-(trifluoromethyl)-1H-indole-2-carboxamide is CN(C(=O)c1cc2c(C(F)(F)F)cccc2[nH]1)C(N)=NOCc1cccc(CN)c1.
What is the InChIKey of N-[N'-[[3-(aminomethyl)phenyl]methoxy]carbamimidoyl]-N-methyl-4-(trifluoromethyl)-1H-indole-2-carboxamide?
The InChIKey is VTWBMVDJWRFCGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F3N5O2/c1-28(19(25)27-30-11-13-5-2-4-12(8-13)10-24)18(29)17-9-14-15(20(21,22)23)6-3-7-16(14)26-17/h2-9,26H,10-11,24H2,1H3,(H2,25,27).
What are the key properties of N-[N'-[[3-(aminomethyl)phenyl]methoxy]carbamimidoyl]-N-methyl-4-(trifluoromethyl)-1H-indole-2-carboxamide?
N-[N'-[[3-(aminomethyl)phenyl]methoxy]carbamimidoyl]-N-methyl-4-(trifluoromethyl)-1H-indole-2-carboxamide has a molecular weight of 419.41 g/mol, XLogP of 3.16, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[N'-[[3-(aminomethyl)phenyl]methoxy]carbamimidoyl]-N-methyl-4-(trifluoromethyl)-1H-indole-2-carboxamide is sourced from PubChem (CID 57185770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).