N-(N'-methylcarbamimidoyl)-7-pyridin-3-yloxy-4-(trifluoromethyl)-1H-indole-2-carboxamide

C17H14F3N5O2 — CID 70218015

IUPACN-(N'-methylcarbamimidoyl)-7-pyridin-3-yloxy-4-(trifluoromethyl)-1H-indole-2-carboxamide
SMILESC/N=C(\N)NC(=O)c1cc2c(C(F)(F)F)ccc(Oc3cccnc3)c2[nH]1
InChIInChI=1S/C17H14F3N5O2/c1-22-16(21)25-15(26)12-7-10-11(17(18,19)20)4-5-13(14(10)24-12)27-9-3-2-6-23-8-9/h2-8,24H,1H3,(H3,21,22,25,26)
InChIKeyDYCYQBSYOVYTJY-UHFFFAOYSA-N
MW377.33 g/mol
LogP3.05
Rot. Bonds3

About N-(N'-methylcarbamimidoyl)-7-pyridin-3-yloxy-4-(trifluoromethyl)-1H-indole-2-carboxamide

N-(N'-methylcarbamimidoyl)-7-pyridin-3-yloxy-4-(trifluoromethyl)-1H-indole-2-carboxamide (PubChem CID 70218015) has the molecular formula C17H14F3N5O2 and a molecular weight of 377.33 g/mol. Its IUPAC name is N-(N'-methylcarbamimidoyl)-7-pyridin-3-yloxy-4-(trifluoromethyl)-1H-indole-2-carboxamide.

Molecular Properties

Compound NameN-(N'-methylcarbamimidoyl)-7-pyridin-3-yloxy-4-(trifluoromethyl)-1H-indole-2-carboxamide
PubChem CID70218015
Molecular FormulaC17H14F3N5O2
Molecular Weight377.33 g/mol
Exact Mass377.11
IUPAC NameN-(N'-methylcarbamimidoyl)-7-pyridin-3-yloxy-4-(trifluoromethyl)-1H-indole-2-carboxamide
SMILESC/N=C(\N)NC(=O)c1cc2c(C(F)(F)F)ccc(Oc3cccnc3)c2[nH]1
InChIInChI=1S/C17H14F3N5O2/c1-22-16(21)25-15(26)12-7-10-11(17(18,19)20)4-5-13(14(10)24-12)27-9-3-2-6-23-8-9/h2-8,24H,1H3,(H3,21,22,25,26)
InChIKeyDYCYQBSYOVYTJY-UHFFFAOYSA-N
XLogP3.05
TPSA105.39 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 ≤ 53.05
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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Related Compounds

(4-methyl-1H-indol-2-yl)-[4-(2-pyridin-3-yloxyethyl)piperazin-1-yl]methanone
CID 71724952
(6-methoxy-1H-indol-2-yl)-[4-(2-pyridin-3-yloxyethyl)piperazin-1-yl]methanone
CID 71724964
(5-methoxy-1H-indol-2-yl)-[4-(2-pyridin-3-yloxyethyl)piperazin-1-yl]methanone
CID 71724978
1,5-dimethyl-6-[7-[[3-(trifluoromethyl)-2-pyridinyl]oxy]-1H-indol-4-yl]-1,3-diazinane-2,4-dione
CID 112500046
US10035777, Example 93
CID 118864301
US10022387, Example 4
CID 122447567
1-(7-methoxy-1H-indol-2-yl)-2-pyridin-3-yl-ethanone
CID 53319675
4-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-[2-(1H-indol-3-yl)ethoxy]-N-octylbenzamide
CID 166634340
US10093655, Example 19
CID 117773559
2-{4,4-Difluoro-2-[(pyridin-3-yloxy)methyl]pyrrolidine-1-carbonyl}-6-methoxy-1H-indole
CID 124040303
ethyl 7-[2-[[5-(2,4-difluorophenyl)-3-pyridinyl]methylamino]ethoxy]-1H-indole-2-carboxylate
CID 10165120
ethyl 7-[2-[[5-(3-fluorophenyl)-3-pyridinyl]methylamino]ethoxy]-1H-indole-2-carboxylate
CID 10207532

Frequently Asked Questions

What is the IUPAC name of N-(N'-methylcarbamimidoyl)-7-pyridin-3-yloxy-4-(trifluoromethyl)-1H-indole-2-carboxamide?
The IUPAC name of N-(N'-methylcarbamimidoyl)-7-pyridin-3-yloxy-4-(trifluoromethyl)-1H-indole-2-carboxamide (CID 70218015) is N-(N'-methylcarbamimidoyl)-7-pyridin-3-yloxy-4-(trifluoromethyl)-1H-indole-2-carboxamide.
What is the SMILES notation for N-(N'-methylcarbamimidoyl)-7-pyridin-3-yloxy-4-(trifluoromethyl)-1H-indole-2-carboxamide?
The canonical SMILES for N-(N'-methylcarbamimidoyl)-7-pyridin-3-yloxy-4-(trifluoromethyl)-1H-indole-2-carboxamide is C/N=C(\N)NC(=O)c1cc2c(C(F)(F)F)ccc(Oc3cccnc3)c2[nH]1.
What is the InChIKey of N-(N'-methylcarbamimidoyl)-7-pyridin-3-yloxy-4-(trifluoromethyl)-1H-indole-2-carboxamide?
The InChIKey is DYCYQBSYOVYTJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14F3N5O2/c1-22-16(21)25-15(26)12-7-10-11(17(18,19)20)4-5-13(14(10)24-12)27-9-3-2-6-23-8-9/h2-8,24H,1H3,(H3,21,22,25,26).
What are the key properties of N-(N'-methylcarbamimidoyl)-7-pyridin-3-yloxy-4-(trifluoromethyl)-1H-indole-2-carboxamide?
N-(N'-methylcarbamimidoyl)-7-pyridin-3-yloxy-4-(trifluoromethyl)-1H-indole-2-carboxamide has a molecular weight of 377.33 g/mol, XLogP of 3.05, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(N'-methylcarbamimidoyl)-7-pyridin-3-yloxy-4-(trifluoromethyl)-1H-indole-2-carboxamide is sourced from PubChem (CID 70218015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).