N-[(5-chloro-3-methyl-2-phenyl-1H-indol-7-yl)methyl]-3-(4-methyl-1,2,4-triazol-3-yl)propanamide

C22H22ClN5O — CID 70734069

IUPACN-[(5-chloro-3-methyl-2-phenyl-1H-indol-7-yl)methyl]-3-(4-methyl-1,2,4-triazol-3-yl)propanamide
SMILESCc1c(-c2ccccc2)[nH]c2c(CNC(=O)CCc3nncn3C)cc(Cl)cc12
InChIInChI=1S/C22H22ClN5O/c1-14-18-11-17(23)10-16(22(18)26-21(14)15-6-4-3-5-7-15)12-24-20(29)9-8-19-27-25-13-28(19)2/h3-7,10-11,13,26H,8-9,12H2,1-2H3,(H,24,29)
InChIKeyVCKLMLLLSXASSL-UHFFFAOYSA-N
MW407.91 g/mol
LogP4.17
Rot. Bonds6

About N-[(5-chloro-3-methyl-2-phenyl-1H-indol-7-yl)methyl]-3-(4-methyl-1,2,4-triazol-3-yl)propanamide

N-[(5-chloro-3-methyl-2-phenyl-1H-indol-7-yl)methyl]-3-(4-methyl-1,2,4-triazol-3-yl)propanamide (PubChem CID 70734069) has the molecular formula C22H22ClN5O and a molecular weight of 407.91 g/mol. Its IUPAC name is N-[(5-chloro-3-methyl-2-phenyl-1H-indol-7-yl)methyl]-3-(4-methyl-1,2,4-triazol-3-yl)propanamide.

Molecular Properties

Compound NameN-[(5-chloro-3-methyl-2-phenyl-1H-indol-7-yl)methyl]-3-(4-methyl-1,2,4-triazol-3-yl)propanamide
PubChem CID70734069
Molecular FormulaC22H22ClN5O
Molecular Weight407.91 g/mol
Exact Mass407.15
IUPAC NameN-[(5-chloro-3-methyl-2-phenyl-1H-indol-7-yl)methyl]-3-(4-methyl-1,2,4-triazol-3-yl)propanamide
SMILESCc1c(-c2ccccc2)[nH]c2c(CNC(=O)CCc3nncn3C)cc(Cl)cc12
InChIInChI=1S/C22H22ClN5O/c1-14-18-11-17(23)10-16(22(18)26-21(14)15-6-4-3-5-7-15)12-24-20(29)9-8-19-27-25-13-28(19)2/h3-7,10-11,13,26H,8-9,12H2,1-2H3,(H,24,29)
InChIKeyVCKLMLLLSXASSL-UHFFFAOYSA-N
XLogP4.17
TPSA75.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.91
LogP ≤ 54.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

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
N-((R)-1-(4-(3,4-dichlorobenzyl)-5-phenethyl-4H-1,2,4-triazol-3-yl)-2-(1H-indol-3-yl)ethyl)-2-amino-2-methylpropanamide
CID 16204237
N-(4-Chlorophenyl)-4-[2-(1-methyl-1H-indol-3-YL)-5-oxo-4H,5H,6H,7H-pyrazolo[1,5-A]pyrimidin-4-YL]butanamide
CID 16028955
N-((R)-1-(4-(3,4-dichlorobenzyl)-5-benzyl-4H-1,2,4-triazol-3-yl)-2-(1H-indol-3-yl)ethyl)-2-amino-2-methylpropanamide
CID 44421230
N-{[2-(2-fluorophenyl)-3-methyl-1H-indol-5-yl]methyl}-3-(4H-1,2,4-triazol-4-yl)propanamide
CID 56868737
3-[3-[(3,4-dichlorophenyl)methyl]-5-[2-(1H-indol-3-yl)ethyl]-1,2,4-triazol-4-yl]propan-1-amine
CID 155557409
N-[(3,5-dimethyl-2-phenyl-1H-indol-7-yl)methyl]-3-(3,5-dimethyl-1H-1,2,4-triazol-1-yl)-2-methylpropanamide
CID 70731563
4-(5-chloroindol-1-yl)-N-methyl-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]butanamide
CID 84590211
N-[(5-chloro-3-methyl-2-phenyl-1H-indol-7-yl)methyl]-3-(5-methyl-1H-1,2,4-triazol-3-yl)propanamide
CID 70732041
N-[(5-chloro-3-methyl-2-phenyl-1H-indol-7-yl)methyl]-3-(1H-tetrazol-1-yl)propanamide
CID 70739300
N-[1-(4-propyl-4H-1,2,4-triazol-3-yl)ethyl]-2-(2,5,7-trimethyl-1H-indol-3-yl)acetamide
CID 50953772
1-[4-(4-Ethyl-4H-1,2,4-triazol-3-YL)piperidin-1-YL]-3-(1H-indol-3-YL)propan-1-one
CID 53192525

Frequently Asked Questions

What is the IUPAC name of N-[(5-chloro-3-methyl-2-phenyl-1H-indol-7-yl)methyl]-3-(4-methyl-1,2,4-triazol-3-yl)propanamide?
The IUPAC name of N-[(5-chloro-3-methyl-2-phenyl-1H-indol-7-yl)methyl]-3-(4-methyl-1,2,4-triazol-3-yl)propanamide (CID 70734069) is N-[(5-chloro-3-methyl-2-phenyl-1H-indol-7-yl)methyl]-3-(4-methyl-1,2,4-triazol-3-yl)propanamide.
What is the SMILES notation for N-[(5-chloro-3-methyl-2-phenyl-1H-indol-7-yl)methyl]-3-(4-methyl-1,2,4-triazol-3-yl)propanamide?
The canonical SMILES for N-[(5-chloro-3-methyl-2-phenyl-1H-indol-7-yl)methyl]-3-(4-methyl-1,2,4-triazol-3-yl)propanamide is Cc1c(-c2ccccc2)[nH]c2c(CNC(=O)CCc3nncn3C)cc(Cl)cc12.
What is the InChIKey of N-[(5-chloro-3-methyl-2-phenyl-1H-indol-7-yl)methyl]-3-(4-methyl-1,2,4-triazol-3-yl)propanamide?
The InChIKey is VCKLMLLLSXASSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClN5O/c1-14-18-11-17(23)10-16(22(18)26-21(14)15-6-4-3-5-7-15)12-24-20(29)9-8-19-27-25-13-28(19)2/h3-7,10-11,13,26H,8-9,12H2,1-2H3,(H,24,29).
What are the key properties of N-[(5-chloro-3-methyl-2-phenyl-1H-indol-7-yl)methyl]-3-(4-methyl-1,2,4-triazol-3-yl)propanamide?
N-[(5-chloro-3-methyl-2-phenyl-1H-indol-7-yl)methyl]-3-(4-methyl-1,2,4-triazol-3-yl)propanamide has a molecular weight of 407.91 g/mol, XLogP of 4.17, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-chloro-3-methyl-2-phenyl-1H-indol-7-yl)methyl]-3-(4-methyl-1,2,4-triazol-3-yl)propanamide is sourced from PubChem (CID 70734069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).