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

C22H22ClN5O — CID 70732041

IUPACN-[(5-chloro-3-methyl-2-phenyl-1H-indol-7-yl)methyl]-3-(5-methyl-1H-1,2,4-triazol-3-yl)propanamide
SMILESCc1nc(CCC(=O)NCc2cc(Cl)cc3c(C)c(-c4ccccc4)[nH]c23)n[nH]1
InChIInChI=1S/C22H22ClN5O/c1-13-18-11-17(23)10-16(22(18)26-21(13)15-6-4-3-5-7-15)12-24-20(29)9-8-19-25-14(2)27-28-19/h3-7,10-11,26H,8-9,12H2,1-2H3,(H,24,29)(H,25,27,28)
InChIKeyOFMHEJDOKLLMBY-UHFFFAOYSA-N
MW407.91 g/mol
LogP4.47
Rot. Bonds6

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

N-[(5-chloro-3-methyl-2-phenyl-1H-indol-7-yl)methyl]-3-(5-methyl-1H-1,2,4-triazol-3-yl)propanamide (PubChem CID 70732041) 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-(5-methyl-1H-1,2,4-triazol-3-yl)propanamide.

Molecular Properties

Compound NameN-[(5-chloro-3-methyl-2-phenyl-1H-indol-7-yl)methyl]-3-(5-methyl-1H-1,2,4-triazol-3-yl)propanamide
PubChem CID70732041
Molecular FormulaC22H22ClN5O
Molecular Weight407.91 g/mol
Exact Mass407.15
IUPAC NameN-[(5-chloro-3-methyl-2-phenyl-1H-indol-7-yl)methyl]-3-(5-methyl-1H-1,2,4-triazol-3-yl)propanamide
SMILESCc1nc(CCC(=O)NCc2cc(Cl)cc3c(C)c(-c4ccccc4)[nH]c23)n[nH]1
InChIInChI=1S/C22H22ClN5O/c1-13-18-11-17(23)10-16(22(18)26-21(13)15-6-4-3-5-7-15)12-24-20(29)9-8-19-25-14(2)27-28-19/h3-7,10-11,26H,8-9,12H2,1-2H3,(H,24,29)(H,25,27,28)
InChIKeyOFMHEJDOKLLMBY-UHFFFAOYSA-N
XLogP4.47
TPSA86.46 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.91
LogP ≤ 54.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

N-{[2-(2-Fluorophenyl)-3-methyl-1H-indol-5-YL]methyl}-3-(5-methyl-1H-1,2,4-triazol-3-YL)propanamide
CID 70769039
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
N-[(5-chloro-3-methyl-2-phenyl-1H-indol-7-yl)methyl]-3-(4-methyl-4H-1,2,4-triazol-3-yl)propanamide
CID 70734069
N-[(5-chloro-3-methyl-2-phenyl-1H-indol-7-yl)methyl]-3-(1H-tetrazol-1-yl)propanamide
CID 70739300
N-(6,7,8,9,10,11-hexahydro-5H-cycloocta[b]indol-2-ylmethyl)-3-(5-methyl-1H-1,2,4-triazol-3-yl)propanamide
CID 70746156
tert-butyl N-[2-(5-chloro-1H-indol-3-yl)-1-[3-(4-fluorophenyl)-1H-1,2,4-triazol-5-yl]ethyl]carbamate
CID 58398340
tert-butyl-[2-(5-chloro-1H-indol-3-yl)-1-[3-(4-fluorophenyl)-1H-1,2,4-triazol-5-yl]ethyl]carbamic acid
CID 67379984
1-[(1Z)-3-[(3R)-6-chloro-3-[3-(4-fluorophenyl)-1H-1,2,4-triazol-5-yl]-1-(5-methyl-1,2,4-oxadiazol-3-yl)-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]buta-1,3-dienyl]-1-methylhydrazine
CID 89071542
N-[(1R,3S)-3-[[(3E)-4-[1-(5-chloro-7-fluoro-1H-indol-3-yl)ethylideneamino]-3-fluorobuta-1,3-dien-2-yl]amino]cyclohexyl]-1-methyl-1,2,4-triazole-3-carboxamide
CID 145012756
3-(5-Amino-1H-1,2,4-triazol-3-YL)-N-{[2-(2-fluorophenyl)-3-methyl-1H-indol-5-YL]methyl}propanamide
CID 70718449
N-[2-(5-Amino-1H-1,2,4-triazol-3-YL)ethyl]-2-(5-fluoro-2-methyl-1H-indol-3-YL)acetamide
CID 119069664
N-[2-(5-Amino-1H-1,2,4-triazol-3-YL)ethyl]-2-(7-fluoro-2-methyl-1H-indol-3-YL)acetamide
CID 122566499

Frequently Asked Questions

What is the IUPAC name of N-[(5-chloro-3-methyl-2-phenyl-1H-indol-7-yl)methyl]-3-(5-methyl-1H-1,2,4-triazol-3-yl)propanamide?
The IUPAC name of 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) is N-[(5-chloro-3-methyl-2-phenyl-1H-indol-7-yl)methyl]-3-(5-methyl-1H-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-(5-methyl-1H-1,2,4-triazol-3-yl)propanamide?
The canonical SMILES for N-[(5-chloro-3-methyl-2-phenyl-1H-indol-7-yl)methyl]-3-(5-methyl-1H-1,2,4-triazol-3-yl)propanamide is Cc1nc(CCC(=O)NCc2cc(Cl)cc3c(C)c(-c4ccccc4)[nH]c23)n[nH]1.
What is the InChIKey of N-[(5-chloro-3-methyl-2-phenyl-1H-indol-7-yl)methyl]-3-(5-methyl-1H-1,2,4-triazol-3-yl)propanamide?
The InChIKey is OFMHEJDOKLLMBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClN5O/c1-13-18-11-17(23)10-16(22(18)26-21(13)15-6-4-3-5-7-15)12-24-20(29)9-8-19-25-14(2)27-28-19/h3-7,10-11,26H,8-9,12H2,1-2H3,(H,24,29)(H,25,27,28).
What are the key properties of N-[(5-chloro-3-methyl-2-phenyl-1H-indol-7-yl)methyl]-3-(5-methyl-1H-1,2,4-triazol-3-yl)propanamide?
N-[(5-chloro-3-methyl-2-phenyl-1H-indol-7-yl)methyl]-3-(5-methyl-1H-1,2,4-triazol-3-yl)propanamide has a molecular weight of 407.91 g/mol, XLogP of 4.47, 6 rotatable bonds, 3 hydrogen bond donors, and 3 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-(5-methyl-1H-1,2,4-triazol-3-yl)propanamide is sourced from PubChem (CID 70732041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).