N-[[2-(2-fluorophenyl)-3-methyl-1H-indol-5-yl]methyl]-3-(5-methyl-1H-1,2,4-triazol-3-yl)propanamide

C22H22FN5O — CID 70769039

IUPACN-[[2-(2-fluorophenyl)-3-methyl-1H-indol-5-yl]methyl]-3-(5-methyl-1H-1,2,4-triazol-3-yl)propanamide
SMILESCc1nc(CCC(=O)NCc2ccc3[nH]c(-c4ccccc4F)c(C)c3c2)n[nH]1
InChIInChI=1S/C22H22FN5O/c1-13-17-11-15(12-24-21(29)10-9-20-25-14(2)27-28-20)7-8-19(17)26-22(13)16-5-3-4-6-18(16)23/h3-8,11,26H,9-10,12H2,1-2H3,(H,24,29)(H,25,27,28)
InChIKeyBTDGTZQAMPMBPT-UHFFFAOYSA-N
MW391.45 g/mol
LogP3.96
Rot. Bonds6

About N-[[2-(2-fluorophenyl)-3-methyl-1H-indol-5-yl]methyl]-3-(5-methyl-1H-1,2,4-triazol-3-yl)propanamide

N-[[2-(2-fluorophenyl)-3-methyl-1H-indol-5-yl]methyl]-3-(5-methyl-1H-1,2,4-triazol-3-yl)propanamide (PubChem CID 70769039) has the molecular formula C22H22FN5O and a molecular weight of 391.45 g/mol. Its IUPAC name is N-[[2-(2-fluorophenyl)-3-methyl-1H-indol-5-yl]methyl]-3-(5-methyl-1H-1,2,4-triazol-3-yl)propanamide.

Molecular Properties

Compound NameN-[[2-(2-fluorophenyl)-3-methyl-1H-indol-5-yl]methyl]-3-(5-methyl-1H-1,2,4-triazol-3-yl)propanamide
PubChem CID70769039
Molecular FormulaC22H22FN5O
Molecular Weight391.45 g/mol
Exact Mass391.18
IUPAC NameN-[[2-(2-fluorophenyl)-3-methyl-1H-indol-5-yl]methyl]-3-(5-methyl-1H-1,2,4-triazol-3-yl)propanamide
SMILESCc1nc(CCC(=O)NCc2ccc3[nH]c(-c4ccccc4F)c(C)c3c2)n[nH]1
InChIInChI=1S/C22H22FN5O/c1-13-17-11-15(12-24-21(29)10-9-20-25-14(2)27-28-20)7-8-19(17)26-22(13)16-5-3-4-6-18(16)23/h3-8,11,26H,9-10,12H2,1-2H3,(H,24,29)(H,25,27,28)
InChIKeyBTDGTZQAMPMBPT-UHFFFAOYSA-N
XLogP3.96
TPSA86.46 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.45
LogP ≤ 53.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-[4-Allyl-5-(2-methyl-1H-indol-3-ylmethyl)-4H-[1,2,4]triazol-3-ylsulfanyl]-N-(4-fluoro-benzyl)-acetamide
CID 1094856
(R)-N-(1-(4-(4-fluorobenzyl)-5-benzyl-4H-1,2,4-triazol-3-yl)-2-(1H-indol-3-yl)ethyl)-2-amino-2-methylpropanamide
CID 16114012
N-((R)-1-(4-(4-fluorobenzyl)-5-phenethyl-4H-1,2,4-triazol-3-yl)-2-(1H-indol-3-yl)ethyl)-2-amino-2-methylpropanamide
CID 16204021
2-amino-N-((R)-1-(5-benzyl-4-hexyl-4H-1,2,4-triazol-3-yl)-2-(1H-indol-3-yl)ethyl)-2-methylpropanamide
CID 16204226
[3-(5-(3-[(Dimethylamino)methyl](1H-1,2,4-triazol-5-YL))(1H-indazol-3-YL))phenyl]-N-(4-fluorophenyl)carboxamide
CID 20789070
1-(6-methylpyridin-2-yl)-2-[(5-phenyl-4H-1,2,4-triazol-3-yl)acetyl]-2,3,4,9-tetrahydro-1H-beta-carboline
CID 16187825
N-Benzyl-2-[4-ethyl-5-(2-methyl-1H-indol-3-ylmethyl)-4H-[1,2,4]triazol-3-ylsulfanyl]-acetamide
CID 1094857
(R)-N-(1-(5-((1H-indol-3-yl)methyl)-4H-1,2,4-triazol-3-yl)-2-(1H-indol-3-yl)ethyl)-2-amino-2-methylpropanamide
CID 16113584
2-{[5-(2,3-dimethyl-1H-indol-5-yl)-4-ethyl-4H-1,2,4-triazol-3-yl]thio}acetamide
CID 758292
1-(6-methyl-2-pyridinyl)-2-[(3-methyl-1H-1,2,4-triazol-5-yl)acetyl]-2,3,4,9-tetrahydro-1H-beta-carboline
CID 16190056
N-{[2-(2-fluorophenyl)-3-methyl-1H-indol-5-yl]methyl}-3-(4H-1,2,4-triazol-4-yl)propanamide
CID 56868737
1-{2-[5-(4-Fluorophenyl)-4H-1,2,4-triazol-3-YL]pyrrolidin-1-YL}-3-(1H-indol-3-YL)propan-1-one
CID 124041132

Frequently Asked Questions

What is the IUPAC name of N-[[2-(2-fluorophenyl)-3-methyl-1H-indol-5-yl]methyl]-3-(5-methyl-1H-1,2,4-triazol-3-yl)propanamide?
The IUPAC name of N-[[2-(2-fluorophenyl)-3-methyl-1H-indol-5-yl]methyl]-3-(5-methyl-1H-1,2,4-triazol-3-yl)propanamide (CID 70769039) is N-[[2-(2-fluorophenyl)-3-methyl-1H-indol-5-yl]methyl]-3-(5-methyl-1H-1,2,4-triazol-3-yl)propanamide.
What is the SMILES notation for N-[[2-(2-fluorophenyl)-3-methyl-1H-indol-5-yl]methyl]-3-(5-methyl-1H-1,2,4-triazol-3-yl)propanamide?
The canonical SMILES for N-[[2-(2-fluorophenyl)-3-methyl-1H-indol-5-yl]methyl]-3-(5-methyl-1H-1,2,4-triazol-3-yl)propanamide is Cc1nc(CCC(=O)NCc2ccc3[nH]c(-c4ccccc4F)c(C)c3c2)n[nH]1.
What is the InChIKey of N-[[2-(2-fluorophenyl)-3-methyl-1H-indol-5-yl]methyl]-3-(5-methyl-1H-1,2,4-triazol-3-yl)propanamide?
The InChIKey is BTDGTZQAMPMBPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FN5O/c1-13-17-11-15(12-24-21(29)10-9-20-25-14(2)27-28-20)7-8-19(17)26-22(13)16-5-3-4-6-18(16)23/h3-8,11,26H,9-10,12H2,1-2H3,(H,24,29)(H,25,27,28).
What are the key properties of N-[[2-(2-fluorophenyl)-3-methyl-1H-indol-5-yl]methyl]-3-(5-methyl-1H-1,2,4-triazol-3-yl)propanamide?
N-[[2-(2-fluorophenyl)-3-methyl-1H-indol-5-yl]methyl]-3-(5-methyl-1H-1,2,4-triazol-3-yl)propanamide has a molecular weight of 391.45 g/mol, XLogP of 3.96, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(2-fluorophenyl)-3-methyl-1H-indol-5-yl]methyl]-3-(5-methyl-1H-1,2,4-triazol-3-yl)propanamide is sourced from PubChem (CID 70769039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).