N-[1-(1H-indol-3-yl)hexan-2-yl]-3-(4-methylpiperazin-1-yl)-1H-1,2,4-triazole-5-carboxamide

C22H31N7O — CID 118279409

IUPACN-[1-(1H-indol-3-yl)hexan-2-yl]-3-(4-methylpiperazin-1-yl)-1H-1,2,4-triazole-5-carboxamide
SMILESCCCCC(Cc1c[nH]c2ccccc12)NC(=O)c1nc(N2CCN(C)CC2)n[nH]1
InChIInChI=1S/C22H31N7O/c1-3-4-7-17(14-16-15-23-19-9-6-5-8-18(16)19)24-21(30)20-25-22(27-26-20)29-12-10-28(2)11-13-29/h5-6,8-9,15,17,23H,3-4,7,10-14H2,1-2H3,(H,24,30)(H,25,26,27)
InChIKeyBNBQWBCWKYFWDJ-UHFFFAOYSA-N
MW409.54 g/mol
LogP2.57
Rot. Bonds8

About N-[1-(1H-indol-3-yl)hexan-2-yl]-3-(4-methylpiperazin-1-yl)-1H-1,2,4-triazole-5-carboxamide

N-[1-(1H-indol-3-yl)hexan-2-yl]-3-(4-methylpiperazin-1-yl)-1H-1,2,4-triazole-5-carboxamide (PubChem CID 118279409) has the molecular formula C22H31N7O and a molecular weight of 409.54 g/mol. Its IUPAC name is N-[1-(1H-indol-3-yl)hexan-2-yl]-3-(4-methylpiperazin-1-yl)-1H-1,2,4-triazole-5-carboxamide.

Molecular Properties

Compound NameN-[1-(1H-indol-3-yl)hexan-2-yl]-3-(4-methylpiperazin-1-yl)-1H-1,2,4-triazole-5-carboxamide
PubChem CID118279409
Molecular FormulaC22H31N7O
Molecular Weight409.54 g/mol
Exact Mass409.26
IUPAC NameN-[1-(1H-indol-3-yl)hexan-2-yl]-3-(4-methylpiperazin-1-yl)-1H-1,2,4-triazole-5-carboxamide
SMILESCCCCC(Cc1c[nH]c2ccccc12)NC(=O)c1nc(N2CCN(C)CC2)n[nH]1
InChIInChI=1S/C22H31N7O/c1-3-4-7-17(14-16-15-23-19-9-6-5-8-18(16)19)24-21(30)20-25-22(27-26-20)29-12-10-28(2)11-13-29/h5-6,8-9,15,17,23H,3-4,7,10-14H2,1-2H3,(H,24,30)(H,25,26,27)
InChIKeyBNBQWBCWKYFWDJ-UHFFFAOYSA-N
XLogP2.57
TPSA92.94 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.54
LogP ≤ 52.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

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(R)-N-(1-(5-(2-(1H-indol-3-yl)ethyl)-4-benzyl-4H-1,2,4-triazol-3-yl)-2-(1H-indol-3-yl)ethyl)-2-amino-2-methylpropanamide
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2-amino-N-[(1R)-1-{4-[(4-ethylphenyl)methyl]-5-(2-phenylethyl)-4H-1,2,4-triazol-3-yl}-2-(1H-indol-3-yl)ethyl]acetamide
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N-[(1R)-2-(1H-indol-3-yl)-1-{5-[2-(1H-indol-3-yl)ethyl]-4-phenyl-4H-1,2,4-triazol-3-yl}ethyl]piperidine-4-carboxamide
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Frequently Asked Questions

What is the IUPAC name of N-[1-(1H-indol-3-yl)hexan-2-yl]-3-(4-methylpiperazin-1-yl)-1H-1,2,4-triazole-5-carboxamide?
The IUPAC name of N-[1-(1H-indol-3-yl)hexan-2-yl]-3-(4-methylpiperazin-1-yl)-1H-1,2,4-triazole-5-carboxamide (CID 118279409) is N-[1-(1H-indol-3-yl)hexan-2-yl]-3-(4-methylpiperazin-1-yl)-1H-1,2,4-triazole-5-carboxamide.
What is the SMILES notation for N-[1-(1H-indol-3-yl)hexan-2-yl]-3-(4-methylpiperazin-1-yl)-1H-1,2,4-triazole-5-carboxamide?
The canonical SMILES for N-[1-(1H-indol-3-yl)hexan-2-yl]-3-(4-methylpiperazin-1-yl)-1H-1,2,4-triazole-5-carboxamide is CCCCC(Cc1c[nH]c2ccccc12)NC(=O)c1nc(N2CCN(C)CC2)n[nH]1.
What is the InChIKey of N-[1-(1H-indol-3-yl)hexan-2-yl]-3-(4-methylpiperazin-1-yl)-1H-1,2,4-triazole-5-carboxamide?
The InChIKey is BNBQWBCWKYFWDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N7O/c1-3-4-7-17(14-16-15-23-19-9-6-5-8-18(16)19)24-21(30)20-25-22(27-26-20)29-12-10-28(2)11-13-29/h5-6,8-9,15,17,23H,3-4,7,10-14H2,1-2H3,(H,24,30)(H,25,26,27).
What are the key properties of N-[1-(1H-indol-3-yl)hexan-2-yl]-3-(4-methylpiperazin-1-yl)-1H-1,2,4-triazole-5-carboxamide?
N-[1-(1H-indol-3-yl)hexan-2-yl]-3-(4-methylpiperazin-1-yl)-1H-1,2,4-triazole-5-carboxamide has a molecular weight of 409.54 g/mol, XLogP of 2.57, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(1H-indol-3-yl)hexan-2-yl]-3-(4-methylpiperazin-1-yl)-1H-1,2,4-triazole-5-carboxamide is sourced from PubChem (CID 118279409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).